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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.891
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.829
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.161
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                        "value": 116.034
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 115.917
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 74.143
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 105.651
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.515
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0005.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0005"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1855"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.0263, 0.5, 0.0263]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, 0.0909, 0.15]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7502"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.2136"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.9637"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6584"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
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                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH8C2NF3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Ethylammonium Germanium Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.79
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.58
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.702
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 117.104
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                ],
                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 107.566
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 78.296
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 110.72
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.492
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0006.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0006"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1856"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0, 0.1]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7323"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.1944"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.9267"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.653"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.687
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.635
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.344
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 115.368
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 92.015
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 81.814
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 69.29
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.529
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0007.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0007"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1857"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.3333, 0.375, 0]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.0556, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.765"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.0257"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.7907"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6628"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 7.457
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.821
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.084
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 116.334
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 88.725
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.27
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.028
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.508
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
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                    {
                        "relativePath": "0008.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0008"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1858"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.1, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.7876"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "14.5954"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "17.383"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6696"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH8C2NF3",
        "methods": [
            {
                "name": "VASP"
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        ],
        "name": "Ethylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.71
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.284
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 4.746
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 120.864
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 112.995
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 105.672
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 82.404
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.414
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0009.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0009"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1859"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.631"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.3088"
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            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.9398"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.622"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.583
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.985
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                "name": "Lattice parameter (c)",
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                        "value": 6.665
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                "name": "Unit cell volume",
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                        "value": 146.036
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                        "value": 73.63
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.849
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 88.411
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                "name": "Number of atoms in unit cell",
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                "files": [
                    {
                        "relativePath": "0010.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0010"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1860"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.0556, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.622"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.1627"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.7847"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6193"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.568
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.85
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.761
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 141.825
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 106.264
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.673
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 91.016
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.222
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                        "relativePath": "0011.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0011"
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                "name": "Khazana ID",
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                        "value": "1861"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.0263]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.6918"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.1855"
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                "name": "Dielectric constant (total)",
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                        "value": "4.8773"
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                "name": "Refractive index",
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                        "value": "1.6407"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.862
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.135
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.132
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                "name": "Unit cell volume",
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                        "value": 142.125
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 106.866
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                "name": "Cell angle ($\\beta$)",
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                        "value": 75.931
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                "name": "Cell angle ($\\gamma$)",
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                        "relativePath": "0012.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0012"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.6487"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.8851"
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                "name": "Dielectric constant (total)",
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                        "value": "4.5338"
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                "name": "Refractive index",
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                        "value": "1.6275"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "chemicalFormula": "GeH10C3NF3",
        "methods": [
            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.984
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.204
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                        "value": 5.477
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.719"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.7765"
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                "name": "Dielectric constant (total)",
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                        "value": "4.4955"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 5.535
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                        "value": 75.012
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                        "relativePath": "0014.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.7618"
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                "name": "Dielectric constant (total)",
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                        "value": "6.4835"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.75
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": "CH3CH2CH2NH3"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 3.796
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                "name": "Unit cell volume",
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.029
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                "name": "Lattice parameter (b)",
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                        "value": 5.117
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 123.234
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 107.518
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.252
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0017.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0017"
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                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1867"
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            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "18"
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                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.3125, 0.3125, 0.1111]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.716"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.0339"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.7499"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.648"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Propylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 7.117
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.635
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.362
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 164.429
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.994
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.049
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 109.324
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.058
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0018.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0018"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1868"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.25, 0.0625, 0.2222]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6555"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.101"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.7565"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6296"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Butylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.601
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.708
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.803
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 167.612
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 71.434
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 82.617
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 84.222
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.019
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0019.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0019"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1869"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.0263]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6088"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.0303"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.6391"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6152"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
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        "chemicalFormula": "GeH12C4NF3",
        "methods": [
            {
                "name": "VASP"
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    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.715
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.523
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.588
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 162.035
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 82.127
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 91.719
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 106.972
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.088
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0020.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0020"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1870"
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            {
                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
                    }
                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.0714, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6574"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.7121"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.3696"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6302"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Butylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.433
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.462
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.072
                    }
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 159.052
                    }
                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 69.825
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 98.191
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 91.451
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.128
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0021.cif"
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                ]
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0021"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1871"
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                "name": "Material class",
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "21"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0714, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7196"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.1302"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.8498"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6491"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NF3",
        "methods": [
            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.046
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.005
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                "name": "Lattice parameter (c)",
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                        "value": 4.623
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 84.607
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 86.41
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 91.531
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                "name": "Number of atoms in unit cell",
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                "files": [
                    {
                        "relativePath": "0022.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0022"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1872"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2CHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4167, -0.3125, 0.4444]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6863"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.8284"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.5147"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.639"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "GeH10C3NF3",
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.086
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.339
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.391
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 137.764
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.824
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 100.435
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 73.236
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 2.287
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0023.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0023"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1873"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7273"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.8008"
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                "name": "Dielectric constant (total)",
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                        "value": "4.5281"
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                "name": "Refractive index",
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                        "value": "1.6515"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.427
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.317
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.978
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                "name": "Unit cell volume",
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                        "value": 138.779
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 83.761
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 92.91
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 86.743
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                        "value": 2.27
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                        "relativePath": "0024.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0024"
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                "name": "Khazana ID",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.707"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.26
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.353
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                "name": "Lattice parameter (c)",
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                        "value": 5.076
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.41
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 91.752
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 95.017
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "K point for CBM",
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                        "value": "[0, 0, 0.4444]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7351"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Number of atom types",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.6942"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.6649"
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                "name": "Dielectric constant (total)",
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                        "value": "5.3591"
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            {
                "name": "Refractive index",
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                        "value": "1.6414"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                        "value": 5.49
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                "name": "Lattice parameter (b)",
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                        "value": 4.791
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                "name": "Lattice parameter (c)",
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                    {
                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.788
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                "name": "ENCUT",
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                        "value": "1883"
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                ]
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4375, -0.4444, 0.4375]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7161"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.9244"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.6405"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6481"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.833
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.564
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                "name": "Lattice parameter (c)",
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                        "value": 7.086
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                "name": "Unit cell volume",
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                        "value": 78.383
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.673
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                "name": "Density",
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0034.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0034"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.0526]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0625, 0, 0.4167]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6995"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.9898"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.6892"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.643"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.878
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.656
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.871
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 119.02
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 91.394
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.427
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 98.894
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.452
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                "name": "Input file",
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                    {
                        "relativePath": "0035.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0035"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1885"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.4474]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.6849"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.3436"
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                "name": "Dielectric constant (total)",
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                        "value": "5.0285"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.97
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.168
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.212
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                "name": "Unit cell volume",
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                        "value": 122.861
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.013
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 106.271
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 73.963
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0036.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0036"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Number of atom types",
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                        "value": "['2', '7', '2', '1', '3']"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.1256"
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                "name": "Dielectric constant (total)",
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                        "value": "4.9531"
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                "name": "Refractive index",
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                        "value": "1.6815"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Lattice parameter (a)",
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                        "value": 4.898
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                "name": "Lattice parameter (b)",
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                        "value": 5.265
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                "name": "Lattice parameter (c)",
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                        "value": 5.204
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                "name": "Unit cell volume",
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                        "value": 123.197
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.245
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 106.047
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 106.108
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                "name": "Number of atoms in unit cell",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.392"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Lattice parameter (b)",
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                        "value": 3.462
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                "name": "Lattice parameter (c)",
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                "scalars": [
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                        "value": "CH3C(NH2)2"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                        "value": "['2', '7', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4, 0, 0.4375]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7911"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.5442"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.3353"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6707"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
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                "units": "/Angstrom"
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        "chemicalFormula": "GeH7C2N2F3",
        "methods": [
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.552
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.469
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                "name": "Lattice parameter (c)",
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                        "value": 4.832
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                "name": "Unit cell volume",
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                        "value": 88.766
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                    {
                        "value": 103.784
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                        "relativePath": "0042.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9119"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.1736"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.0856"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7064"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.641
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.441
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.784
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                "name": "Unit cell volume",
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                        "value": 95.52
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 93.447
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 76.284
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 93.377
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Input file",
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                    {
                        "relativePath": "0043.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0043"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8931"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.3245"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.464
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.795
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                "name": "Lattice parameter (c)",
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                        "value": 5.729
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                "name": "Unit cell volume",
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                        "value": 96.096
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                        "value": 82.483
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 88.298
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.405
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Input file",
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                        "relativePath": "0044.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0044"
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                "name": "Khazana ID",
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                "reference": {
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7603"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.652
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                "name": "Lattice parameter (b)",
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                        "value": 3.575
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 107.625
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                "name": "Cell angle ($\\beta$)",
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                        "value": 84.273
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                "name": "HOIP entry ID",
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                        "value": "CH3NH3"
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6143"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.8785"
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                "name": "Dielectric constant (total)",
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                        "value": "6.6975"
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                "name": "Refractive index",
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                        "value": "1.679"
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.001
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.168
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 115.622
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 5.045
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": "['1', '6', '3', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.2632, 0.5, 0.2632]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9083"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.3361"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.2444"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7054"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
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        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH6C(NF)3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Guanidinium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.083
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.331
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.713
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 114.121
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.777
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.862
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 114.334
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0050.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0050"
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                "name": "Khazana ID",
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                        "value": "1900"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "C(NH2)3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "14"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9682"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.1498"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.118"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7229"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
            {
                "name": "Pseudopotential",
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                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
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            {
                "name": "VASP"
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        "name": "Guanidinium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.361
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.426
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.419
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 82.05
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 105.448
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 92.923
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.254
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.312
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0051.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0051"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1901"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[-0.4444, -0.3333, 0.3333]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0613"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "8.2555"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.3169"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7497"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            }
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.613
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.881
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.376
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 85.171
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 111.131
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 92.475
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 72.081
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 3.191
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0052.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0052"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1902"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "10"
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            {
                "name": "Atom types",
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                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0, 0, 0.4444]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8387"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.8362"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "7.6748"
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            {
                "name": "Refractive index",
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                        "value": "1.6848"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.768
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.674
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.295
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                "name": "Unit cell volume",
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                        "value": 82.656
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.353
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                "name": "Cell angle ($\\beta$)",
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                        "value": 84.341
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                        "relativePath": "0053.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0053"
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                "name": "Khazana ID",
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                        "value": "1903"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.0789]"
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            },
            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.0385, 0]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9354"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.2214"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.1568"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7133"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
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        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH4NOF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydroxylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.672
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.371
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                        "value": 5.673
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 82.131
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.213
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 77.23
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 109.247
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.309
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0054.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0054"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1904"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "10"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.3889, -0.2692, 0.3571]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4444, 0, 0.4286]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9199"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.2385"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.1584"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7088"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
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        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydroxylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.665
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.493
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.723
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 83.557
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 73.369
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.66
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 69.528
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.253
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0055.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0055"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1905"
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4286, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9298"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.7666"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.6964"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7117"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.159
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.697
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.784
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 82.176
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 112.248
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.238
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 76.801
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 3.307
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0056.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0056"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1906"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.0526, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0625, 0, 0.45]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.9416"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.6583"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.5999"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7151"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.908
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.454
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.718
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 83.416
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 72.398
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.807
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 66.866
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 3.258
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0057.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0057"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1907"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.0714, -0.3571, 0.3889]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8888"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.8413"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.7301"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6996"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "details": {
                    "name": "PAW"
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        "chemicalFormula": "GeH4NOF3",
        "methods": [
            {
                "name": "VASP"
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    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.989
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.467
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                "name": "Lattice parameter (c)",
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                        "value": 4.787
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                "name": "Unit cell volume",
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                        "value": 100.406
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 71.328
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 83.525
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.376
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                        "relativePath": "0058.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0058"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "HC(NH2)2"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.94"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.596"
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            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.536"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7146"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.569
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.844
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.223
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 105.948
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 102.32
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 101.537
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 71.388
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.738
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0059.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0059"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "1909"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9175"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7917"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "5.7092"
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            {
                "name": "Refractive index",
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                        "value": "1.7081"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.473
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.428
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.481
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                "name": "Unit cell volume",
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                        "value": 162.611
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 91.773
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 88.741
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.321
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.081
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                "name": "Input file",
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                    {
                        "relativePath": "0060.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0060"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1910"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "(CH3)4N"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.0714, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.5832"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "1.2289"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "3.8121"
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                "name": "Refractive index",
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                    {
                        "value": "1.6072"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.682
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.98
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                "name": "Lattice parameter (c)",
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                        "value": 5.807
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                "name": "Unit cell volume",
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                        "value": 163.803
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.015
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.716
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.401
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "HOIP entry ID",
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                    {
                        "value": "0061"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)4N"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4286, 0.1875, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.5853"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "1.757"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "4.3423"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6079"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3889, -0.2778, 0.3889]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.0349"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "6.8484"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.8833"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7421"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 3.469
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.819
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.207
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                "name": "Unit cell volume",
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                        "value": 88.433
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
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                        "value": 114.219
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 3.058
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                "units": "g/cm$^3$"
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                        "relativePath": "0063.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0063"
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                "name": "Khazana ID",
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                        "value": "1913"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "11"
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                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'Ge', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.4583, -0.2222, 0.2222]"
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            {
                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8755"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.4742"
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                "name": "Dielectric constant (total)",
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                        "value": "7.3497"
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            {
                "name": "Refractive index",
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                        "value": "1.6957"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.286
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.62
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.418
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 87.694
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.648
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 45.151
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 101.957
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.081
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0064.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0064"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1914"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[-0.1667, 0.2778, 0.3]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0212"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.572"
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                "name": "Dielectric constant (total)",
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                        "value": "12.5932"
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                "name": "Refractive index",
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                    {
                        "value": "1.7382"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 3.434
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                "name": "Lattice parameter (b)",
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                        "value": 4.865
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                "name": "Lattice parameter (c)",
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                        "value": 6.229
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                "name": "Unit cell volume",
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                        "value": 88.109
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 74.71
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 113.595
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                "name": "Charge of unit cell",
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                "name": "Input file",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.4583, -0.45, 0.3125]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.2368"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "8.1327"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7017"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "7.4977"
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                "name": "Refractive index",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 3.308
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                "name": "Lattice parameter (c)",
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                        "value": 4.541
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 101.992
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (a)",
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                        "value": 3.483
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                "name": "Lattice parameter (c)",
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                "name": "Dielectric constant (ionic)",
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                "name": "ENCUT",
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                "name": "VASP"
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                "name": "Space group symbol",
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.323
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 5.355
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.086
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 139.749
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 94.821
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.13
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 103.191
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.255
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0074.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0074"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1924"
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            },
            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "18"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4737]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, -0.375, 0.375]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6237"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.3031"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "3.9268"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6198"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NF3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Trimethylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.276
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.373
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.29
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 145.506
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 96.963
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.398
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 96.515
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.165
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0075.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0075"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1925"
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            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "18"
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                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.3947, 0.3947, 0.3947]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.2632, 0.5, 0.2632]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.5787"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.5597"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.1385"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6058"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NF3",
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            {
                "name": "VASP"
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        "name": "Trimethylammonium Germanium Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.729
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.75
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.239
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 139.717
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 92.019
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 78.896
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.04
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            },
            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.255
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0076.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0076"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1926"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "18"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0714, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.6263"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.6373"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.2635"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6206"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.498
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.719
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.809
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 143.221
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 102.384
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.727
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 78.577
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.2
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0077.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0077"
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                "name": "Khazana ID",
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                    {
                        "value": "1927"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.4737, 0.5, 0.4737]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.2857, 0.2222, 0.1429]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.5856"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "1.6626"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "4.2482"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.608"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
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        "chemicalFormula": "GeH10C3NF3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Trimethylammonium Germanium Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.496
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.12
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.41
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 142.112
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 92.809
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 82.182
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 82.145
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
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                    {
                        "value": 2.217
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0078.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0078"
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            {
                "name": "Khazana ID",
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                        "value": "1928"
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                "name": "Material class",
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.5907"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.6826"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.2733"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6096"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "name": "Trimethylammonium Germanium Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 4.488
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.391
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.413
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                "name": "Unit cell volume",
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                        "value": 130.947
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.618
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.639
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.146
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                "files": [
                    {
                        "relativePath": "0079.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0079"
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                "name": "Khazana ID",
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                        "value": "1929"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H6N2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "16"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0.0714, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.7402"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.0689"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.8091"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6554"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "name": "Azetidinium Germanium Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.614
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.843
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.659
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 125.012
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 89.232
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.883
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 96.886
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 16.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.494
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0080.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0080"
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                "name": "Khazana ID",
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                    {
                        "value": "1930"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
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                "scalars": [
                    {
                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'F']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.25, 0.2778]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.816"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "2.005"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "4.821"
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            {
                "name": "Refractive index",
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                        "value": "1.6781"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.723
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.75
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.822
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            {
                "name": "Unit cell volume",
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                        "value": 128.894
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.065
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.125
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 99.254
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                "name": "Number of atoms in unit cell",
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                        "value": 16.0
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                        "relativePath": "0081.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0081"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
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                    {
                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7631"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.288"
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                "name": "Dielectric constant (total)",
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                        "value": "5.0511"
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            {
                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
                }
            }
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
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        "properties": [
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.804
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.515
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                        "value": 4.798
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                "units": "$\\AA$"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.078
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                "name": "Lattice parameter (b)",
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                        "value": 3.781
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Lattice parameter (b)",
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                "units": "g/cm$^3$"
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                        "relativePath": "0090.cif"
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                "name": "HOIP entry ID",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, 0.0556, 0.5]"
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                ]
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7114"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.0469"
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                "name": "Dielectric constant (total)",
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                        "value": "4.7583"
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                "name": "Refractive index",
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                        "value": "1.6466"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.8608"
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                "name": "Dielectric constant (total)",
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                        "value": "5.5178"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.538
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.338
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 4.547
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                "name": "Unit cell volume",
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                        "value": 91.028
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                "name": "Cell angle ($\\beta$)",
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                        "value": 74.216
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.16
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Refractive index",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.143
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Number of atoms in unit cell",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1948"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2264"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.4337"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.6601"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7962"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 5.962
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.555
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 5.941
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                "name": "Unit cell volume",
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                        "value": 187.737
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                        "value": 83.539
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 74.684
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 83.149
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                "name": "Density",
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                        "value": 1.991
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
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                    {
                        "relativePath": "0099.cif"
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            {
                "name": "HOIP entry ID",
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                        "value": "0099"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.3143"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.1448"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.4591"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8205"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.781
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.173
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.332
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 196.313
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 95.183
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.307
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 100.415
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.904
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                "name": "Input file",
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                    {
                        "relativePath": "0100.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0100"
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                "name": "Khazana ID",
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                        "value": "1950"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.2857, -0.25, 0.4]"
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                "name": "K point for CBM",
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                        "value": "[0.0714, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0561"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.869"
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                "name": "Dielectric constant (total)",
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                        "value": "5.9251"
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                "name": "Refractive index",
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                        "value": "1.7482"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": 8.151
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.19
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.772
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                "name": "Unit cell volume",
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                        "value": 193.256
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 79.747
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.983
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.836
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.934
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                "name": "Input file",
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                    {
                        "relativePath": "0101.cif"
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                "name": "HOIP entry ID",
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                        "value": "0101"
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                "name": "Khazana ID",
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                        "value": "1951"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[-0.3, 0.3, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.3571]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1228"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.0731"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.919
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                "name": "Lattice parameter (b)",
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                        "value": 4.245
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 193.871
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 95.636
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                "name": "Cell angle ($\\beta$)",
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                        "value": 99.124
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.928
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                "name": "Input file",
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                "name": "HOIP entry ID",
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                    {
                        "value": "0102"
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                "name": "Khazana ID",
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                ]
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
                    }
                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2778, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4286, 0, 0.4]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1383"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.7289"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.8672"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7715"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH8C2NCl3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Ethylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.516
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.436
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                        "value": 7.088
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 200.683
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 101.247
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.029
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 87.116
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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            {
                "name": "Density",
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                    {
                        "value": 1.862
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0103.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0103"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1953"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, -0.3889, 0.1667]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.25, 0, 0.4167]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9271"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.5391"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.4662"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7109"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH8C2NCl3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Ethylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.311
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.925
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.141
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 189.231
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 91.15
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.255
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.256
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 1.975
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0104.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0104"
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                "name": "Khazana ID",
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                        "value": "1954"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4348"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "17.1303"
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                "name": "Dielectric constant (total)",
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                    {
                        "value": "20.5651"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8533"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.56
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.674
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.61
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            {
                "name": "Unit cell volume",
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                        "value": 189.74
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 85.67
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 84.958
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 74.703
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                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 1.97
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0105.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0105"
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                "name": "Khazana ID",
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                        "value": "1955"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4286, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0918"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.5519"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "7.6437"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7583"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 10.365
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.593
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.098
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 193.934
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 90.281
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.664
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 83.695
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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            {
                "name": "Density",
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                    {
                        "value": 1.927
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0106.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0106"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1956"
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            {
                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.626"
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                "name": "Dielectric constant (total)",
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                        "value": "12.8829"
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 102.42
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                        "relativePath": "0107.cif"
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.1, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9243"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7048"
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                "name": "Dielectric constant (total)",
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                    {
                        "value": "5.6292"
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                "name": "Refractive index",
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                    {
                        "value": "1.7101"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.027
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.631
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                "name": "Lattice parameter (c)",
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                        "value": 6.874
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                "name": "Unit cell volume",
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                        "value": 221.198
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                        "value": 72.37
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                        "value": 88.066
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 84.191
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                "name": "Number of atoms in unit cell",
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                "name": "HOIP entry ID",
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                        "value": "0108"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 5.664
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                "name": "Unit cell volume",
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                        "value": 85.478
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                "name": "HOIP entry ID",
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                "name": "Space group symbol",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.0821"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 5.822
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                "name": "Lattice parameter (c)",
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                        "value": 80.088
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                        "value": 5.887
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                "name": "Unit cell volume",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            },
            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
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            },
            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.1, 0.3889, 0.3333]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4, 0, 0.4167]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.8653"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.1929"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.0582"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6927"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NCl3",
        "methods": [
            {
                "name": "VASP"
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        ],
        "name": "Propylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.607
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.53
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                        "value": 7.19
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            {
                "name": "Unit cell volume",
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                        "value": 219.271
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                        "value": 90.469
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 115.331
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 110.075
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Density",
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                        "value": 1.811
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0115.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0115"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1965"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                        "value": "18"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.3333, -0.375, 0.0714]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.952"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.3568"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.3088"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7182"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NCl3",
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.194
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.585
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.242
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 216.331
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 89.279
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 115.735
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 75.446
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 1.835
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0116.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0116"
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                "name": "Khazana ID",
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                    {
                        "value": "1966"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[-0.4286, 0.4375, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.0296"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.3386"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "6.3682"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7406"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.883
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.147
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.998
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 221.163
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 73.32
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 57.491
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 93.406
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            },
            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 1.795
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0117.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0117"
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                "name": "Khazana ID",
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                    {
                        "value": "1967"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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            {
                "name": "Atom types",
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                    {
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.1, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8363"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "2.1089"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "4.9452"
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                "name": "Refractive index",
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                    {
                        "value": "1.6841"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.801
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.796
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                "name": "Lattice parameter (c)",
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                        "value": 9.052
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                "name": "Unit cell volume",
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                        "value": 216.86
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 58.581
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 122.917
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 102.136
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.831
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                "units": "g/cm$^3$"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0118"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4286, 0.4286, 0.3125]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.0353"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.9669"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.0022"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7422"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3NCl3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Propylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.554
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.94
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.08
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 242.288
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 76.226
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 109.222
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 107.924
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 21.0
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                ]
            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 1.735
                    }
                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0119.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0119"
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                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1969"
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                ]
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
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                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.8725"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.9464"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.8189"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6949"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NCl3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Butylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.276
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 7.128
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.045
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 242.361
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 76.69
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 98.554
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 112.625
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
                    }
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
                    }
                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 1.734
                    }
                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0120.cif"
                    }
                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0120"
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                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1970"
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                ]
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
                    }
                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.8571"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.7619"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.619"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6903"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NCl3",
        "methods": [
            {
                "name": "VASP"
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        ],
        "name": "Butylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.279
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.788
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.516
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 256.087
                    }
                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 70.059
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.192
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.542
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
                    }
                ]
            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
                    }
                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 1.641
                    }
                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0121.cif"
                    }
                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0121"
                    }
                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1971"
                    }
                ]
            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
                    }
                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
                    }
                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.7055"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.4715"
                    }
                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.1769"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6448"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4NCl3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Butylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
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            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.437
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.796
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.854
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 214.576
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 81.542
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.406
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.174
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
                    }
                ]
            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
                    }
                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 1.85
                    }
                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0122.cif"
                    }
                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0122"
                    }
                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1972"
                    }
                ]
            },
            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2CHNH3"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "18"
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                ]
            },
            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0198"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.1838"
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                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.2036"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7378"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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            {
                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.199
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                        "value": 6.124
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 214.397
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.819
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 82.566
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.392
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.852
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                "units": "g/cm$^3$"
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            {
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                "files": [
                    {
                        "relativePath": "0123.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0123"
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                "name": "Khazana ID",
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                        "value": "1973"
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            },
            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2CHNH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, -0.4167, 0.4286]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.015"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.1683"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.1832"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7364"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.879
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.509
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.801
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            {
                "name": "Unit cell volume",
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                        "value": 217.415
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 95.732
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.929
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 83.591
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.826
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0124.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0124"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1974"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2CHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0783"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.3571"
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                "name": "Dielectric constant (total)",
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                        "value": "6.4355"
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                "name": "Refractive index",
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                        "value": "1.7545"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.034
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.749
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            {
                "name": "Lattice parameter (c)",
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                        "value": 6.62
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            {
                "name": "Unit cell volume",
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                        "value": 221.508
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 114.986
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.778
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 103.74
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0125.cif"
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                "name": "HOIP entry ID",
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                    {
                        "value": "0125"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8678"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.819
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                "name": "Lattice parameter (c)",
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                        "value": 80.423
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                "name": "Cell angle ($\\beta$)",
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                        "value": 77.071
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                        "value": 18.0
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)2CHNH3"
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            {
                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (electronic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "reference": {
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0, -0.4375, 0.1875]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9339"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.8622"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "4.7961"
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                "name": "Refractive index",
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                    {
                        "value": "1.7129"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.315
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                "name": "Lattice parameter (c)",
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                        "value": 81.435
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                "reference": {
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                    {
                        "value": "(CH3)2CHNH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "K point for VBM",
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                        "value": "[0, 0.3333, 0.2857]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "5.6378"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.38
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                "name": "Lattice parameter (c)",
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                        "value": 7.554
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                "name": "Unit cell volume",
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                        "value": 90.559
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                "name": "Cell angle ($\\beta$)",
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                        "value": 83.305
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 99.693
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                "name": "Number of atoms in unit cell",
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                    {
                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                        "value": 5.831
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                        "value": 102.939
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                        "value": 99.232
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                "name": "Number of atoms in unit cell",
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                "name": "Khazana ID",
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                    {
                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                        "value": "5"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.9252"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7732"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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        "methods": [
            {
                "name": "VASP"
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        "name": "Dimethylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.91
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                "name": "Lattice parameter (b)",
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                        "value": 5.859
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 192.298
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                        "value": 80.976
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 103.49
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 100.224
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.944
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0131.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0131"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "1981"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4474, 0.5, 0.4474]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1576"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.1141"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.2717"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.777"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "name": "Dimethylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.01
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.851
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.793
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                "name": "Unit cell volume",
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                        "value": 193.052
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 78.278
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 102.693
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 99.426
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 1.936
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0132.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0132"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1982"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4474, 0.5, 0.4474]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1337"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "2.5731"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.7068"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7702"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.724
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.116
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.388
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 193.988
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 88.681
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.878
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 85.741
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            },
            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 1.927
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
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                    {
                        "relativePath": "0133.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0133"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1983"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.2, 0.3]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1627"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "5.1766"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "8.3393"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7784"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.814
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.062
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                "name": "Lattice parameter (c)",
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                        "value": 8.242
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            {
                "name": "Unit cell volume",
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                        "value": 190.594
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.36
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.887
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.383
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.961
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
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                    {
                        "relativePath": "0134.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0134"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1984"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                        "value": "15"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.2382"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "14.1437"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "17.3818"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "1.7995"
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                ]
            },
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 94.234
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                        "relativePath": "0135.cif"
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.4, 0.25, 0.1875]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.069"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.6079"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.6769"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7518"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.925
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                "name": "Lattice parameter (b)",
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                        "value": 4.403
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 80.227
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 85.021
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 82.781
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "Input file",
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                        "relativePath": "0136.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0136"
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                "name": "Khazana ID",
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                        "value": "1986"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.3889, 0.3]"
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                "name": "K point for CBM",
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                        "value": "[0.4286, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0684"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.1043"
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                "name": "Dielectric constant (total)",
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                        "value": "6.1727"
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                "name": "Refractive index",
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                        "value": "1.7517"
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                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.788
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.054
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                "name": "Lattice parameter (c)",
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                        "value": 6.038
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                "name": "Unit cell volume",
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                        "value": 198.891
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.129
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 103.655
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 103.956
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.988
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                "name": "Input file",
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                    {
                        "relativePath": "0137.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0137"
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                "name": "Khazana ID",
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                        "value": "1987"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3C(NH2)2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['2', '7', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1753"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7986"
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                "name": "Dielectric constant (total)",
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                        "value": "5.9739"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.069
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 102.656
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "CH3C(NH2)2"
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            {
                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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        "name": "Acetamidinium Germanium Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Unit cell volume",
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                        "value": 89.714
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                        "value": 96.986
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                "units": "g/cm$^3$"
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                        "relativePath": "0139.cif"
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                "name": "HOIP entry ID",
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '7', '2', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.3571, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2279"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.9128"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.1407"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7966"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.226
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                "name": "Lattice parameter (b)",
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                        "value": 3.872
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 8.809
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                "name": "Unit cell volume",
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                        "value": 195.273
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                        "value": 110.521
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 79.111
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 92.844
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Density",
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0140.cif"
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                        "value": "1990"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
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                "scalars": [
                    {
                        "value": "CH3C(NH2)2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '7', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.1667, 0.2, 0.1667]"
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            {
                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2252"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.6656"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.255
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.859
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.249
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 88.394
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.58
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 1.989
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0141"
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                "name": "Khazana ID",
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                        "value": "1991"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.2, 0]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.553
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                "name": "Lattice parameter (b)",
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                        "value": 5.471
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 90.382
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 98.093
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 89.633
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "reference": {
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Unit cell volume",
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                        "value": 171.059
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                        "value": 96.693
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 78.838
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 92.979
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Density",
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                        "value": 2.049
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
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                    {
                        "relativePath": "0143.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0143"
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                "name": "Khazana ID",
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                        "value": "1993"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "12"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.2, 0.3333]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, 0, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2487"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.1551"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.4038"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8024"
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                ]
            },
            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.902
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.164
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 7.67
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            {
                "name": "Unit cell volume",
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                        "value": 172.54
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 109.022
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.115
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 79.496
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.031
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0144.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0144"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "1994"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "12"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.4286, 0.25, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2015"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.2591"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "7.4606"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7893"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.445
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.026
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.569
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 165.993
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 84.65
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 92.807
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.98
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 12.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.111
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0145.cif"
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                ]
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0145"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "1995"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4605"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.4871"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.9476"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8602"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.176
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.507
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.088
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 173.443
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 50.141
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 109.738
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 120.072
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.021
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0146.cif"
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            {
                "name": "HOIP entry ID",
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                    {
                        "value": "0146"
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                "name": "Khazana ID",
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                    {
                        "value": "1996"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.1, -0.3333, 0.1667]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.3889]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.312"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.4666"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "7.7786"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8199"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        ],
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            {
                "name": "VASP"
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                        "value": 94.979
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                "name": "Lattice parameter (b)",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.619
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.115
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                "units": "$\\AA$"
            },
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                "name": "Lattice parameter (c)",
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                        "value": 6.884
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 151.128
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 107.475
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.727
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 92.849
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.341
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0151.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0151"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2001"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "10"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.3, 0.2143]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.656"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.8913"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.5473"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9121"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH4NCl3O",
        "methods": [
            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.871
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.167
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.589
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 150.671
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 94.293
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 96.305
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 71.475
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.348
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0152.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0152"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2002"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1667, 0.3, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.3571]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.6322"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.5328"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.165"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9058"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH4NCl3O",
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.602
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.954
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.915
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 146.889
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 105.02
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.498
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 93.538
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.408
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0153.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0153"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2003"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "10"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.3, 0.1667]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.7099"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.0885"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "13.7984"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9261"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.048
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.961
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.637
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 148.09
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 82.455
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.469
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 73.863
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.389
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0154.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0154"
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                "name": "Khazana ID",
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                    {
                        "value": "2004"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "OHNH3"
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                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "10"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.0455, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6353"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "11.7495"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "15.3848"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9066"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
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        "chemicalFormula": "GeH4NCl3O",
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Chloride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                ]
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.587
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.023
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.861
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                "name": "Unit cell volume",
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                        "value": 146.706
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 105.344
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 80.891
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 94.64
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.411
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0155.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0155"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2005"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0714, 0, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.6949"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "18.7855"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "22.4804"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9222"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH4NCl3O",
        "methods": [
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                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.085
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.946
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.633
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                "name": "Unit cell volume",
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                    {
                        "value": 148.118
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 82.235
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.99
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 73.76
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.388
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0156.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0156"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2006"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Ge', 'Cl']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0455, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.6414"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "12.1418"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "15.7832"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9082"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH4NCl3O",
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            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.676
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.687
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.559
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 173.755
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 79.124
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 81.408
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 84.18
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.141
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0157.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0157"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2007"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.5143"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.3725"
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                "name": "Dielectric constant (total)",
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                    {
                        "value": "7.8867"
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                "name": "Refractive index",
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                    {
                        "value": "1.8746"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.666
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.588
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.653
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 173.509
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 89.195
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 104.179
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 90.784
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.144
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0158.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0158"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2008"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.5295"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.7224"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "8.2519"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8787"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH5CN2Cl3",
        "methods": [
            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.585
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.618
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.194
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": 90.274
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 6.309
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                        "value": 85.884
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                "name": "Input file",
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                "name": "HOIP entry ID",
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                "name": "Organic cation chemical formula",
                "scalars": [
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Atom types",
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                        "value": "['H', 'N', 'Ge', 'Cl']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.0415"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "12.9178"
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                "name": "Dielectric constant (total)",
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                        "value": "16.9594"
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                "name": "Refractive index",
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                        "value": "2.0103"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 5.921
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                        "value": 98.623
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                        "value": 108.705
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                "units": "$^\\circ$"
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                "name": "Input file",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0164"
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                        "value": "2014"
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                "name": "Organic cation chemical formula",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                        "value": "['H', 'N', 'Ge', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.0909, -0.4286, 0.4167]"
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            {
                "name": "K point for CBM",
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                        "value": "[0, 0.4286, 0.4167]"
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                        "value": "3.6431"
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                "name": "Dielectric constant (ionic)",
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                        "value": "38.22"
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                "name": "Dielectric constant (total)",
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                        "value": "41.863"
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                "name": "Refractive index",
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                        "value": "1.9087"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.639
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.415
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.404
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                "name": "Unit cell volume",
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                        "value": 159.648
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.763
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                "name": "Cell angle ($\\beta$)",
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                        "value": 46.161
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                "name": "Input file",
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                "name": "HOIP entry ID",
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                        "value": "0165"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                        "value": "['5', '2', '1', '3']"
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                "name": "Refractive index",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 5.96
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 81.453
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                "name": "Cell angle ($\\beta$)",
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                        "value": 107.625
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                        "value": "0166"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                        "value": "['5', '2', '1', '3']"
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                "name": "Refractive index",
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                "units": "g/cm$^3$"
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                        "relativePath": "0167.cif"
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                "name": "HOIP entry ID",
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                "name": "Organic cation chemical formula",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.2368, 0.5, 0.2368]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3421, 0.3421, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4585"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.7519"
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                "name": "Dielectric constant (total)",
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                        "value": "13.2104"
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 89.538
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                        "value": 71.54
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                "units": "$^\\circ$"
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                        "value": 2.224
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                "name": "Input file",
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                        "relativePath": "0168.cif"
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                "name": "HOIP entry ID",
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                        "value": "0168"
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                "name": "Khazana ID",
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                        "value": "2018"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "11"
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                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'Ge', 'Cl']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.2105, 0.5, 0.2105]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.2143, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4331"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.201"
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                "name": "Dielectric constant (total)",
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                        "value": "8.6341"
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                "name": "Refractive index",
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                        "value": "1.8529"
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                "name": "ENCUT",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.355
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                "name": "Lattice parameter (b)",
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                        "value": 3.833
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                "name": "Lattice parameter (c)",
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                        "value": 5.736
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                "name": "Unit cell volume",
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                        "value": 152.989
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 103.842
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                "name": "Cell angle ($\\beta$)",
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                        "value": 95.288
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                "name": "HOIP entry ID",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                        "value": 5.61
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                "name": "VASP"
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                "name": "Number of atom types",
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                    {
                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.0455, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.1, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7013"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "49.0412"
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                "name": "Dielectric constant (total)",
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                        "value": "52.7425"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 91.403
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.9628"
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                "name": "Dielectric constant (total)",
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                        "value": "15.5801"
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                "name": "Refractive index",
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                        "value": "1.9019"
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                "name": "ENCUT",
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                "units": "eV"
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.846
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                "name": "Lattice parameter (b)",
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                        "value": 5.743
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                "name": "Lattice parameter (c)",
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                        "value": 4.289
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                "name": "Unit cell volume",
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                        "value": 145.903
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                        "value": 66.916
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                        "value": 108.854
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                "name": "Number of atom types",
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                        "value": "['4', '1', '1', '3']"
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 5.431
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                "name": "Lattice parameter (c)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.7479"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Dielectric constant (total)",
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                        "value": "4.8938"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.947
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.996
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                "name": "Lattice parameter (c)",
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                        "value": 87.761
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9287"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.654"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.8019"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.063
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                "name": "Lattice parameter (c)",
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                        "value": 82.759
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                "name": "Lattice parameter (b)",
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                        "value": 4.93
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                "name": "Lattice parameter (c)",
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                        "value": 90.743
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                        "value": 93.826
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                        "value": 90.521
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                "name": "Dielectric constant (total)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": 5.712
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "K point for CBM",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 79.911
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                        "value": "3.1808"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.3119"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.4926"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7835"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 3.935
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 98.008
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                        "value": 94.299
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                "units": "$^\\circ$"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0200"
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                "name": "Khazana ID",
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                        "value": "2050"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.25, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.3841"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.0268"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.4109"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8396"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.586
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.945
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 9.055
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                "name": "Unit cell volume",
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                        "value": 197.791
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.0
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.888
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.056
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                "name": "Number of atoms in unit cell",
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                "name": "Density",
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                        "value": 2.083
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0201.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0201"
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                "name": "Khazana ID",
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                        "value": "2051"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2, 0]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.1407"
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                "name": "Dielectric constant (total)",
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                        "value": "7.5272"
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                "name": "Refractive index",
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                        "value": "1.8403"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.764
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.934
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 9.42
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            {
                "name": "Unit cell volume",
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                        "value": 195.374
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 112.399
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 94.889
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 81.844
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.109
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                "name": "Input file",
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                    {
                        "relativePath": "0202.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0202"
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                "name": "Khazana ID",
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                        "value": "2052"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2273, 0.1]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3895"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.09"
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                "name": "Dielectric constant (total)",
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                        "value": "9.4795"
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                "name": "Refractive index",
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                        "value": "1.8411"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.967
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.912
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.307
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                "name": "Unit cell volume",
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                        "value": 218.542
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                        "value": 80.81
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.553
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 94.682
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "Input file",
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                        "relativePath": "0203.cif"
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                "name": "HOIP entry ID",
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                    {
                        "value": "0203"
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                "name": "Khazana ID",
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                        "value": "2053"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.8232"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.6642"
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                ]
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            {
                "name": "Dielectric constant (total)",
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                        "value": "8.4874"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Crystal system",
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                        "value": 4.231
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 4.268
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                "name": "Lattice parameter (c)",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "units": "eV"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.5894"
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                "name": "Refractive index",
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        "references": [
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 4.069
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                "name": "Lattice parameter (c)",
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                "scalars": [
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.695
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 85.648
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Crystal system",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.3483"
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                "name": "Dielectric constant (total)",
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                        "value": "10.0671"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.546
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                "name": "Lattice parameter (c)",
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.195
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                "name": "Lattice parameter (b)",
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                        "value": 5.944
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                "name": "Lattice parameter (c)",
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                        "value": 7.05
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                "name": "Unit cell volume",
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                        "value": 246.884
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                        "value": 88.13
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                "name": "HOIP entry ID",
                "scalars": [
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                "reference": {
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": 6.079
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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                        "value": 6.222
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                        "value": 7.273
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                        "value": 85.943
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                        "relativePath": "0220.cif"
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                "name": "HOIP entry ID",
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                    {
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                "name": "K point for VBM",
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                        "value": "[0.2, 0.3333, 0.25]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[-0.4, 0, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.271"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.4895"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "5.7604"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8086"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.411
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.278
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.77
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                "name": "Unit cell volume",
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                        "value": 251.091
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 88.498
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 116.812
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 110.399
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.463
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0221.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0221"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.3333, 0.5, 0.3333]"
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                "name": "K point for CBM",
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                        "value": "[0.1842, 0.1842, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1804"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.3235"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "5.5039"
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            {
                "name": "Refractive index",
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                        "value": "1.7834"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.679
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.108
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.146
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.713
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 120.318
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 112.8
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0222.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1389"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "6.2965"
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                "name": "Refractive index",
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                        "value": "1.7717"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.711
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                "name": "Lattice parameter (c)",
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                        "value": 7.663
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 116.688
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.955
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                "name": "Lattice parameter (b)",
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                        "value": 5.173
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.602
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                        "value": 248.905
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 75.609
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 57.623
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 93.273
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
                "scalars": [
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                "name": "Density",
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                        "value": 2.485
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0224.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0224"
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                "name": "Khazana ID",
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                        "value": "2074"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1, 0.5, 0.125]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.4375, 0.4375]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1432"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.8107"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.954"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7729"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH10C3Br3N",
        "methods": [
            {
                "name": "VASP"
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        "name": "Propylammonium Germanium Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.378
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.318
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.711
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 251.078
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 91.075
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 116.368
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 69.776
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.463
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0225.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0225"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2075"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "18"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.3333, 0.5, 0.3333]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.3333, 0.25, 0.1667]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1971"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.3577"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.5548"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.788"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH10C3Br3N",
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            {
                "name": "VASP"
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        "name": "Propylammonium Germanium Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.025
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.013
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.501
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 243.784
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 58.902
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 123.22
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 100.117
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.537
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0226.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0226"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2076"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4474, 0.4474, 0.4474]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4784"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.2621"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.7405"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8651"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.41
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.06
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.736
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 270.014
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 72.947
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 71.699
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 77.25
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.377
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                        "relativePath": "0227.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0227"
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                "name": "Khazana ID",
                "scalars": [
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2001"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.2023"
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                "name": "Dielectric constant (total)",
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                    {
                        "value": "5.4024"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7889"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH12C4Br3N",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Butylammonium Germanium Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.452
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                        "value": 7.232
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                "name": "Lattice parameter (c)",
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                        "value": 6.329
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                        "value": 77.825
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                        "value": 98.485
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                "units": "$^\\circ$"
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                "units": "g/cm$^3$"
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                        "relativePath": "0228.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0228"
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                "reference": {
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                "name": "Number of atom types",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2117"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "1.8206"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "5.0322"
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            {
                "name": "Refractive index",
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                        "value": "1.7921"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.691
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                "name": "Lattice parameter (b)",
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                        "value": 5.916
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                "name": "Lattice parameter (c)",
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                        "value": 7.594
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                "name": "Unit cell volume",
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                        "value": 70.142
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                    {
                        "value": 84.556
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.833
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                        "relativePath": "0229.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0229"
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                "scalars": [
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                        "value": "2079"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9843"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.5914"
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                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.5757"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7275"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.509
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.086
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                "name": "Lattice parameter (c)",
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                        "value": 6.22
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                "name": "Unit cell volume",
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                        "value": 240.893
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.734
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 82.193
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                        "value": 88.138
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                        "relativePath": "0230.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.2667"
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                "name": "Dielectric constant (total)",
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                        "value": "5.683"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                        "value": 6.454
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                "name": "Lattice parameter (b)",
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                        "value": 6.377
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                "name": "Lattice parameter (c)",
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                        "value": 6.007
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.277
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                "name": "Lattice parameter (b)",
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                        "value": 5.798
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                "name": "Refractive index",
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                        "value": "3.3817"
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.418
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                "name": "Lattice parameter (c)",
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                        "value": 6.102
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.4211, 0.5, 0.4211]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 101.592
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7673"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.033
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                "name": "ENCUT",
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                "name": "K point for CBM",
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                        "value": "[0.4167, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.0164"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.144
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.344
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                "name": "Lattice parameter (c)",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                "name": "Lattice parameter (b)",
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                "name": "K point for CBM",
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                "name": "Refractive index",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                "name": "Number of atom types",
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                        "value": "['1', '6', '3', '1', '3']"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.8322"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.1292"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.9614"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9576"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.933
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                "name": "Lattice parameter (c)",
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                        "value": 6.212
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                        "value": 88.386
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                        "value": 94.127
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                "name": "Organic cation chemical formula",
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                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.4737, 0.5, 0.4737]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.9515"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.4452"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.3967"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9878"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.104
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.154
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.318
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 97.221
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                "name": "Cell angle ($\\gamma$)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.649
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.796
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                "name": "Lattice parameter (c)",
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                        "value": 5.632
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                "name": "Unit cell volume",
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                        "value": 182.424
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                "name": "Cell angle ($\\beta$)",
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                        "value": 88.128
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                "name": "Cell angle ($\\gamma$)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.213
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "10"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.2778, 0.1667]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.5086"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "25.4957"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "30.0043"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.1233"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "details": {
                    "name": "PAW"
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.338
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.226
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                "name": "Lattice parameter (c)",
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                        "value": 5.879
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                "name": "Unit cell volume",
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                        "value": 173.425
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                        "value": 91.965
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                        "value": 94.123
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                        "relativePath": "0265.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.1, 0.3, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.514"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "34.26"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "38.774"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1246"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.831
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.129
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.402
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                "name": "Unit cell volume",
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                    {
                        "value": 171.615
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
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                        "value": 105.103
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 86.461
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                        "relativePath": "0266.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0266"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "21.0124"
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                "name": "Dielectric constant (total)",
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                        "value": "25.6114"
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                "name": "Refractive index",
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                        "value": "2.1445"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.493
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.137
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.955
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 81.846
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                        "value": 81.608
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                        "relativePath": "0267.cif"
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                "name": "HOIP entry ID",
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                        "value": "0267"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.127
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                "name": "Lattice parameter (c)",
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                "name": "Cell angle ($\\alpha$)",
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                "name": "HOIP entry ID",
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                        "value": "['H', 'N', 'O', 'Ge', 'Br']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.208"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "17.0706"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "21.2786"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0513"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "chemicalFormula": "GeH4Br3NO",
        "methods": [
            {
                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.551
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.101
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 5.889
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 173.305
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 83.832
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 94.309
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Density",
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                        "value": 3.319
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0269.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0269"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.3571]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3486"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "13.2536"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "17.6022"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0853"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.925
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.963
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.829
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                "name": "Unit cell volume",
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                    {
                        "value": 201.377
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 80.519
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.38
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.406
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0270.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0270"
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                "name": "Khazana ID",
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                        "value": "2120"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.4093"
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                "name": "Dielectric constant (total)",
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                        "value": "9.5826"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.564
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.653
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.654
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                "name": "Unit cell volume",
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                        "value": 209.012
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.965
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 90.024
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 90.124
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0271.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0271"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                },
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                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.853
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                "name": "Lattice parameter (b)",
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                        "value": 6.104
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                "name": "Lattice parameter (c)",
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                        "value": 6.047
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                "name": "Unit cell volume",
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                        "value": 99.341
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                        "value": 98.113
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                        "value": "HC(NH2)2"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5783"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.2525"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.8309"
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                ]
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8916"
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            {
                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                        "value": 91.751
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                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "4.8275"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.558
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                "name": "Lattice parameter (c)",
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                        "value": 91.261
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                        "value": 86.455
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 5.24
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                "name": "Lattice parameter (c)",
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                        "value": 7.622
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                        "value": 89.156
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                "name": "Cell angle ($\\beta$)",
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                        "value": 90.692
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                        "relativePath": "0275.cif"
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                "scalars": [
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.6552"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "11.349"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "16.0042"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "2.1576"
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                ]
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "name": "Hydrazinium Germanium Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 5.688
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                        "value": 47.749
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.1, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[-0.1, 0.5, 0.4091]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.772"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "10.1162"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "14.8882"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.1845"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 3.974
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.269
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                "name": "Lattice parameter (c)",
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                        "value": 7.785
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                "name": "Unit cell volume",
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                        "value": 177.362
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                        "value": 82.744
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                "name": "Cell angle ($\\beta$)",
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                        "value": 106.297
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                        "relativePath": "0278.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0278"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['H', 'N', 'Ge', 'Br']"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0, 0.0714, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.2537"
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                "name": "Dielectric constant (ionic)",
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                        "value": "17.8661"
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                "name": "Dielectric constant (total)",
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                        "value": "22.1198"
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                "name": "Refractive index",
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                        "value": "2.0624"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
                "scalars": {
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.611
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.117
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.114
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 183.164
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 99.938
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                "name": "Cell angle ($\\beta$)",
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                        "value": 77.718
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0279.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0279"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "59.9536"
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                "name": "Dielectric constant (total)",
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                        "value": "64.0831"
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                "name": "Refractive index",
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                        "value": "2.0321"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.272
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                "name": "Lattice parameter (b)",
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                        "value": 6.071
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                "name": "Lattice parameter (c)",
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                        "value": 4.361
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.6029"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 3.999
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                        "value": 91.733
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.0455, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3198"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "38.3237"
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                "name": "Dielectric constant (total)",
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                        "value": "42.6436"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 7.852
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                "name": "Lattice parameter (b)",
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                        "value": 3.971
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                        "value": 96.485
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                        "value": 93.196
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                        "relativePath": "0282.cif"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 7.545
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.986
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                "name": "Lattice parameter (c)",
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                        "value": 4.399
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                "name": "Unit cell volume",
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                        "value": 91.093
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                "name": "Cell angle ($\\beta$)",
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                        "value": 105.188
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                "name": "Number of atoms in unit cell",
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                        "relativePath": "0283.cif"
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                "name": "HOIP entry ID",
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                        "value": "0283"
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                        "value": "['5', '2', '1', '3']"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Lattice parameter (a)",
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                        "value": 7.93
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                "name": "Lattice parameter (b)",
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                        "value": 3.953
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                "name": "Lattice parameter (c)",
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                        "value": 5.817
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                "name": "Unit cell volume",
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                "name": "HOIP entry ID",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 4.007
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                        "value": 7.598
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                "name": "Unit cell volume",
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                        "value": 178.655
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                        "value": 100.288
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                "units": "$^\\circ$"
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                        "value": 87.622
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                        "relativePath": "0285.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Atom types",
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                        "value": "['H', 'N', 'Ge', 'Br']"
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.2954"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "13.7776"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.073"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0725"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.728
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.97
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.847
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 176.844
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 82.807
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 85.311
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 52.126
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                "name": "Number of atoms in unit cell",
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                "name": "Density",
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                        "value": 3.243
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0286.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0286"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "11"
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.0385, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.0385, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.4165"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "24.3209"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "28.7374"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.1015"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.183
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.33
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.317
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 174.369
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 72.395
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 106.788
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 107.199
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.146
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                "name": "Input file",
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                    {
                        "relativePath": "0287.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0287"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
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                        "value": "NH4"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.0025"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.5188"
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                "name": "Dielectric constant (total)",
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                        "value": "13.5213"
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                "name": "Refractive index",
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                    {
                        "value": "2.0006"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.771
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.767
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.779
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                "name": "Unit cell volume",
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                        "value": 188.705
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 83.27
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 83.311
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 83.419
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.907
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                "name": "Input file",
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                        "relativePath": "0288.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0288"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH4"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1567"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "6.377"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "10.5337"
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                "name": "Refractive index",
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                ]
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                },
                "units": "/Angstrom"
            }
        ],
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            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH4Br3N",
        "methods": [
            {
                "name": "VASP"
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        ],
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 6.32
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                        "value": 73.239
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Number of atom types",
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                "name": "Lattice parameter (b)",
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                        "value": 6.273
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                "name": "Lattice parameter (c)",
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                        "value": 6.54
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                        "value": 87.671
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                        "value": 88.381
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                "name": "ENCUT",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.494
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                        "value": 6.335
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                "name": "Lattice parameter (c)",
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                        "value": 6.19
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 245.919
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                        "value": 92.925
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 91.922
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 104.519
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.515
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                ],
                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0293.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0293"
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            {
                "name": "Khazana ID",
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                        "value": "2143"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
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                    {
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.2895]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2756"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.4949"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.7705"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8099"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3Br3N",
        "methods": [
            {
                "name": "VASP"
            }
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        "name": "Trimethylammonium Germanium Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.192
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.378
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.448
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 245.725
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 75.311
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 87.112
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 91.85
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 2.517
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0294.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0294"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2144"
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "18"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.3421, 0.3421, 0.3421]"
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                ]
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2725"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.9974"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.27"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.809"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "GeH10C3Br3N",
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.348
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.387
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.351
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 249.889
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 97.008
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.073
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 96.823
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.475
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0295.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0295"
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                "name": "Khazana ID",
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                        "value": "2145"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3188"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.1921"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "5.5109"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8217"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.743
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 7.719
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.19
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            {
                "name": "Unit cell volume",
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                        "value": 248.494
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 103.351
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 76.912
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 88.218
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.489
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0296.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0296"
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                "name": "Khazana ID",
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                        "value": "2146"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.375, -0.1, 0.1667]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0, 0.1, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1909"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.726"
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                "name": "Dielectric constant (total)",
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                        "value": "4.9169"
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                "name": "Refractive index",
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                    {
                        "value": "1.7863"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
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        "methods": [
            {
                "name": "VASP"
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    },
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 6.487
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                "name": "Lattice parameter (b)",
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                        "value": 5.041
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                "name": "Lattice parameter (c)",
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                        "value": 7.845
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                        "value": 249.594
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.591
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 82.975
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 78.766
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.478
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0297.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0297"
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                "name": "Khazana ID",
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                        "value": "2147"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1667, 0.5, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1662"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.5791"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.7453"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7794"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.958
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.687
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.896
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 244.963
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 92.935
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 82.739
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 84.902
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.525
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0298.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0298"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2148"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "18"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.4286, 0.3125, 0.375]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, 0, 0.25]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4025"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.5447"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.9471"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8446"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.561
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.884
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.83
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 241.84
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.088
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.259
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 75.471
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.557
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0299.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0299"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2149"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.0833, 0.3125, 0.4]"
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                "name": "K point for CBM",
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                        "value": "[0.3333, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2715"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.0893"
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                "name": "Dielectric constant (total)",
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                        "value": "5.3608"
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                "name": "Refractive index",
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                        "value": "1.8087"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.31
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.016
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.002
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                "name": "Unit cell volume",
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                        "value": 227.438
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.66
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 88.813
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 86.938
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                "name": "Number of atoms in unit cell",
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                        "value": 16.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.705
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                "name": "Input file",
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                        "relativePath": "0300.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0300"
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                "name": "Khazana ID",
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                        "value": "2150"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
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                    {
                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.8747"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "7.6646"
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            {
                "name": "Refractive index",
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                        "value": "1.9468"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
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            {
                "name": "VASP"
            }
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        "name": "Azetidinium Germanium Bromide"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.062
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.043
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                "units": "$\\AA$"
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                        "relativePath": "0301.cif"
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                "name": "HOIP entry ID",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.8118"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.2783"
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                "name": "Dielectric constant (total)",
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                        "value": "7.09"
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            {
                "name": "Refractive index",
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                        "value": "1.9524"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.245
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                        "value": 93.292
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                        "value": 91.054
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                        "relativePath": "0302.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0302"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.4692"
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                "name": "Dielectric constant (total)",
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                        "value": "8.2192"
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                "name": "Refractive index",
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                        "value": "1.9365"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.087
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.058
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                "name": "Lattice parameter (c)",
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                        "value": 6.105
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                "name": "Unit cell volume",
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                        "value": 221.808
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.112
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 82.092
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                        "relativePath": "0303.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.096
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                "name": "Lattice parameter (c)",
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                "name": "HOIP entry ID",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Pseudopotential",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.3158]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.551"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7839"
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                "name": "Dielectric constant (total)",
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                        "value": "6.3349"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 91.386
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                        "value": 95.076
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                "scalars": [
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.3158]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.0119"
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                "name": "Dielectric constant (total)",
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                        "value": "7.6009"
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                "name": "Refractive index",
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                        "value": "1.8945"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.053
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.246
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 8.654
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                "name": "Unit cell volume",
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                        "value": 220.522
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                        "value": 86.454
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                "name": "Cell angle ($\\beta$)",
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                        "value": 90.88
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                "name": "Cell angle ($\\gamma$)",
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                "scalars": [
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": "Space group number",
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                "name": "Lattice parameter (b)",
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                        "value": 4.278
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                "name": "Lattice parameter (c)",
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "name": "Lattice parameter (b)",
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                        "value": 4.277
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                "name": "Lattice parameter (c)",
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                "name": "K point for CBM",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.731
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                "scalars": [
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                        "value": "0321"
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                "name": "Khazana ID",
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                        "value": "2171"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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            {
                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'Br']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.25, 0.1364, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.816"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.3495"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.1655"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9535"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "GeH5C3Br3N2",
        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 8.997
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.087
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.106
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                "name": "Unit cell volume",
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                        "value": 220.928
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 99.586
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.708
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Density",
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                        "value": 2.867
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0322.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0322"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                    {
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.2, 0.3571]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.8462"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "34.6217"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "38.468"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9612"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "GeH5C3Br3N2",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.132
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.083
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.669
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 220.774
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 112.397
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 95.548
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 80.758
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.869
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                "name": "Input file",
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                    {
                        "relativePath": "0323.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0323"
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                "name": "Khazana ID",
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                        "value": "2173"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2, 0.3]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.8634"
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                "name": "Dielectric constant (ionic)",
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                        "value": "69.1904"
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                "name": "Dielectric constant (total)",
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                        "value": "73.0538"
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                "name": "Refractive index",
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                        "value": "1.9656"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.289
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.272
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.69
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                "name": "Unit cell volume",
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                    {
                        "value": 260.599
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 82.038
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.103
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "relativePath": "0324.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0324"
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                "name": "Khazana ID",
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                        "value": "2174"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.8318"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.7625"
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                "name": "Dielectric constant (total)",
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                        "value": "12.5943"
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                "name": "Refractive index",
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                    {
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            {
                "name": "ENCUT",
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.542
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.176
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                "name": "Lattice parameter (c)",
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                        "value": 6.583
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                "name": "Unit cell volume",
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                        "value": 259.985
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 85.318
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                "name": "Cell angle ($\\beta$)",
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                        "value": 79.281
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                        "value": "[0.5, 0.5, 0.5]"
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                        "value": "4.6993"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.7726"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.8365"
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                "name": "Dielectric constant (total)",
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                        "value": "13.1293"
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                "name": "Refractive index",
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            {
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        "references": [
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.481
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                "name": "Lattice parameter (c)",
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                "name": "Dielectric constant (total)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.334
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                        "value": 84.129
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                "name": "K point for CBM",
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                        "value": "[0, 0.0556, 0.5]"
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                        "value": "4.3489"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.6976"
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                        "value": 4.959
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                        "value": 89.934
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.622
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                "name": "Lattice parameter (b)",
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                        "value": 4.624
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 100.104
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                "name": "Lattice parameter (b)",
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                        "value": 6.465
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                "name": "Lattice parameter (c)",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.3
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                "name": "Lattice parameter (c)",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.2368]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.3947]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3688"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "4.066"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "8.4348"
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                ]
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0902"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.614
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                        "value": 88.169
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                "reference": {
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                        "value": "[0.2, 0.2222, 0.2]"
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                "name": "K point for CBM",
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                        "value": "[0.4, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9838"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "3.425"
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                "name": "Dielectric constant (total)",
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                        "value": "7.4088"
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            {
                "name": "Refractive index",
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                        "value": "1.996"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.638
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.724
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.309
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                "name": "Unit cell volume",
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                        "value": 292.39
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                        "value": 86.77
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 115.958
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                "scalars": [
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                        "value": "0343"
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                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.5231"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.838
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.725
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                "name": "Lattice parameter (c)",
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                        "value": 8.49
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                "name": "Unit cell volume",
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                        "value": 302.729
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 101.902
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 114.562
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                "scalars": [
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.041
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                    {
                        "value": "[0.1842, 0.1842, 0.1842]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "3.799"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.0582"
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                "name": "Dielectric constant (total)",
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                        "value": "5.8572"
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                "name": "Refractive index",
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                    {
                        "value": "1.9491"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.382
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                        "value": 4.887
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                "name": "Lattice parameter (c)",
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                        "value": 8.398
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.329
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                        "value": 115.985
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                "scalars": [
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.1579, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7124"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.8732"
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                "name": "Dielectric constant (total)",
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                        "value": "6.5855"
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            {
                "name": "Refractive index",
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                        "value": "1.9267"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.332
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.378
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 10.168
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                "name": "Unit cell volume",
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                        "value": 288.234
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 59.123
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                "name": "Cell angle ($\\beta$)",
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                        "value": 123.277
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.621
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0347"
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                "reference": {
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                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.2413"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.041
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.29
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.751
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                "name": "Unit cell volume",
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                        "value": 314.213
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 79.838
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 105.961
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 105.623
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                "name": "Number of atoms in unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0348"
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.277
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                "name": "Unit cell volume",
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                        "value": 74.013
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Khazana ID",
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.3385"
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                "name": "Dielectric constant (total)",
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                        "value": "6.1374"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 7.44
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                        "value": 97.699
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                "name": "Number of atom types",
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                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.831"
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.8745"
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                "name": "Dielectric constant (total)",
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                        "value": "5.7055"
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            {
                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.223
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.092
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 7.836
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                "name": "Unit cell volume",
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                        "value": 70.793
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                "name": "Cell angle ($\\beta$)",
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                        "value": 81.283
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                "units": "$^\\circ$"
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": 6.801
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                "name": "Lattice parameter (b)",
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                        "value": 6.516
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                "name": "Lattice parameter (c)",
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                        "value": 6.59
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 81.085
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                "name": "Cell angle ($\\beta$)",
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                        "value": 83.047
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                        "value": 89.578
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 6.261
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                "name": "Lattice parameter (b)",
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                        "value": 6.757
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                "name": "Lattice parameter (c)",
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                        "value": "[-0.4167, 0, 0.375]"
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                        "value": "4.3583"
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                "name": "Dielectric constant (ionic)",
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                        "value": "43.8022"
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                "name": "Dielectric constant (total)",
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                        "value": "48.1605"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "names": [],
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 4.492
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                "name": "Lattice parameter (c)",
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                        "value": 82.986
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.603
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                "name": "Lattice parameter (c)",
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                        "value": 106.298
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                "name": "Cell angle ($\\beta$)",
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                        "value": 96.575
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.693
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Crystal system",
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                        "value": 4.476
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                "name": "Lattice parameter (c)",
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                        "value": 8.261
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                "name": "Unit cell volume",
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                        "value": 236.069
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                        "value": 102.055
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 79.105
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.315
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.414
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0378.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0378"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2228"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'I']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1667, -0.1667, 0.3]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.8418"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "86.4196"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "91.2614"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.2004"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.926
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.515
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.383
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 239.427
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 106.177
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.557
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 75.148
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.367
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0379.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0379"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2229"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
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                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'I']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.0833, -0.2222, 0.0833]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, 0, 0.4167]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.609"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "53.6133"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "58.2223"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1469"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.483
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.43
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.276
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 234.829
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 86.745
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 94.148
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.328
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.433
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0380.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0380"
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                "name": "Khazana ID",
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                        "value": "2230"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "scalars": [
                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1667, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0, 0.0556, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.9379"
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                "name": "Dielectric constant (ionic)",
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                        "value": "16.2524"
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                "name": "Dielectric constant (total)",
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                        "value": "21.1903"
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            {
                "name": "Refractive index",
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                        "value": "2.2221"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.333
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.642
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.754
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                "name": "Unit cell volume",
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                        "value": 234.637
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 55.227
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 102.127
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 107.518
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.435
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                "name": "Input file",
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                        "relativePath": "0381.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0381"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0, -0.25, 0.2857]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.2076"
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                "name": "Dielectric constant (total)",
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                        "value": "15.1477"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.446
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                "name": "Lattice parameter (c)",
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                        "value": 95.768
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 95.313
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.275
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0382.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0382"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Ge', 'I']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "4.7136"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.4988"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "9.2124"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1711"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.234
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                "name": "Lattice parameter (b)",
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                        "value": 6.324
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                "name": "Lattice parameter (c)",
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                        "value": 6.568
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                "name": "Unit cell volume",
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                        "value": 256.552
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                        "value": 87.974
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 93.063
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 83.249
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                        "relativePath": "0383.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0383"
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                        "value": "2233"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "['C', 'H', 'N', 'Ge', 'I']"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.3947]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4737, 0.5, 0.4737]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.8769"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.3151"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.192"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.2084"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.626
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.355
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.767
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                "name": "Unit cell volume",
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                    {
                        "value": 245.098
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 75.703
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 97.147
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 116.914
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.064
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.23
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                "name": "Lattice parameter (c)",
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                        "value": 6.106
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                "name": "Unit cell volume",
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                        "value": 228.084
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 97.621
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.167
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.282
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                "name": "Lattice parameter (b)",
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                        "value": 4.455
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                "name": "K point for VBM",
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                        "value": "[0.5, -0.2778, 0.1667]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "relativePath": "0390.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                        "value": "['H', 'N', 'O', 'Ge', 'I']"
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.3333, 0.0556, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "5.0428"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "10.4561"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "15.499"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.2456"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.09
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.408
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                "name": "Lattice parameter (c)",
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                        "value": 88.834
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                        "value": 92.5
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                        "relativePath": "0391.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0391"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.1, 0, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.541"
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                "name": "Dielectric constant (ionic)",
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                        "value": "19.2696"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "24.8106"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.3539"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "GeH4I3NO",
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                "name": "VASP"
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        "name": "Hydroxylammonium Germanium Iodide"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.303
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.346
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.244
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 246.603
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 82.337
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 85.802
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 87.02
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                "name": "Charge of unit cell",
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                        "value": 3.356
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                        "relativePath": "0392.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0392"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.88
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.041
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.043
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                "name": "Unit cell volume",
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                        "value": 250.701
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 93.402
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                        "value": 89.568
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                "name": "HOIP entry ID",
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                        "value": "0393"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.248
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                "name": "Lattice parameter (b)",
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                        "value": 6.446
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                "name": "Lattice parameter (c)",
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                        "value": 6.438
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 99.664
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                "name": "Cell angle ($\\beta$)",
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                "units": "g/cm$^3$"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.3333, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1864"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.2122"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                        "value": "2.0461"
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.749
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                        "value": 89.692
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                        "value": 91.521
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                "name": "Dielectric constant (ionic)",
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                        "value": "1.9168"
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                "name": "Dielectric constant (total)",
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                        "value": "5.8721"
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                "name": "Refractive index",
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                        "value": "1.9888"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.363
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.164
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                "name": "Lattice parameter (c)",
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                        "value": 8.352
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                "name": "Unit cell volume",
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                        "value": 90.33
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                "name": "Cell angle ($\\beta$)",
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                        "value": 90.647
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.075
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                "name": "Lattice parameter (c)",
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                "name": "Refractive index",
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                        "value": 4.282
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                "name": "K point for CBM",
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                        "value": 7.015
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                        "value": "4"
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.2222, 0.0833, 0.0833]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0, -0.4167, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.7926"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.6"
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                "name": "Dielectric constant (total)",
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                        "value": "15.3927"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.1892"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.553
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                        "value": 90.067
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                "name": "HOIP entry ID",
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                        "value": "['3', '10', '1', '1', '3']"
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                        "value": "[0.4737, 0.4737, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1562"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.3332"
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                "name": "Dielectric constant (total)",
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                        "value": "6.4895"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0387"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.468
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.535
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.854
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                "name": "Unit cell volume",
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                        "value": 285.991
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                        "value": 93.093
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.568
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                "name": "Cell angle ($\\gamma$)",
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                        "value": 6.64
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                "name": "Lattice parameter (b)",
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                        "value": 6.681
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 294.075
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                        "value": 87.019
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.3578"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1007"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.1956"
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                "name": "Dielectric constant (total)",
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                        "value": "8.2963"
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                "name": "Refractive index",
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                        "value": "2.025"
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": 6.33
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                        "value": 6.362
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                        "value": 95.186
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                        "value": 83.338
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 6.433
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.4234"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.4507"
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                "name": "Dielectric constant (total)",
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                        "value": "8.8741"
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                "name": "Refractive index",
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                        "value": "2.1032"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.364
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                "name": "Lattice parameter (c)",
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                        "value": 6.652
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                        "value": 100.284
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                        "value": 93.349
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.453
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.493
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                "name": "Lattice parameter (c)",
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                        "value": 9.337
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                "name": "Unit cell volume",
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                        "value": 267.404
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 96.025
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                        "value": 92.554
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.379
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                "name": "Cell angle ($\\beta$)",
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                        "value": 96.996
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 5.085
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                "name": "Lattice parameter (c)",
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                        "value": 5.075
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                        "value": 85.303
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0443.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0443"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.25, 0.375]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9648"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.1576"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.1224"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7219"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.293
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.768
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.056
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 120.445
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 80.376
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 73.32
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 85.374
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
                    {
                        "value": 3.058
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0444.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0444"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2294"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0204"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.8143"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.8347"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7379"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.202
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.706
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.934
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 122.138
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 94.58
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.155
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.519
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.015
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                "name": "Input file",
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                        "relativePath": "0445.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0445"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.1316, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, -0.0455, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9434"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.4791"
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                "name": "Dielectric constant (total)",
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                        "value": "7.4225"
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                "name": "Refractive index",
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                    {
                        "value": "1.7156"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.032
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.733
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.122
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                "name": "Unit cell volume",
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                        "value": 123.301
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 101.931
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 101.829
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 102.564
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.987
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                        "relativePath": "0446.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0446"
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                "name": "Khazana ID",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8937"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.734"
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                "name": "Dielectric constant (total)",
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                        "value": "8.6277"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7011"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        ],
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.691
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                "name": "Lattice parameter (b)",
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                        "value": 3.63
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                "name": "Lattice parameter (c)",
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                        "value": 8.191
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                "name": "Unit cell volume",
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                        "value": 121.788
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                        "value": 66.919
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 105.166
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 105.252
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.024
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0447.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0447"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.4474, 0.4474, 0.4474]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9251"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.934"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.8591"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7103"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        ],
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        "category": "system.chemical",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 7.334
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.896
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.857
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 120.672
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 115.096
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 76.242
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 103.506
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 3.052
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0448.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0448"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2298"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.2, 0.4545, 0.45]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4, 0.0909, 0.05]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9576"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.6641"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.6217"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7198"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
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                "name": "Pseudopotential",
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.218
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.547
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.173
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 120.468
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 97.701
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.005
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 86.03
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.057
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0449.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0449"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2299"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, -0.0455, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0202"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.7023"
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                "name": "Dielectric constant (total)",
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                        "value": "8.7226"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7379"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.685
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.624
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.576
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                "name": "Unit cell volume",
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                        "value": 121.519
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.935
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.629
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.031
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0450"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "K point for CBM",
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                        "value": "[0.0556, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9303"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.1715"
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                "name": "Dielectric constant (total)",
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                        "value": "8.1018"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7118"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        ],
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                "name": "VASP"
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    },
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.155
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.771
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 3.98
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 121.802
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 87.926
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.026
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 86.362
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.024
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0451.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0451"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2301"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.1, 0.0455, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9582"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.0959"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.0541"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7199"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
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        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2NF3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Ethylammonium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 8.715
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.769
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 3.804
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 122.04
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 94.651
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.872
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 80.875
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.018
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0452.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0452"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2302"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.0455, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.0047"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.4327"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.4374"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7334"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2NF3",
        "methods": [
            {
                "name": "VASP"
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        "name": "Ethylammonium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.827
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.259
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.414
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 126.194
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 84.922
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.01
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.93
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.919
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0453.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0453"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2303"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.25, 0, 0.2222]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8424"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.964"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.8065"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.686"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2NF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Ethylammonium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.652
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.122
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.647
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 151.768
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 73.388
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.546
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.075
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 18.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                        "value": 2.58
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0454.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0454"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2304"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                ]
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.7957"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.1245"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.9202"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.672"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH10C3NF3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Propylammonium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.468
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.61
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.156
                    }
                ],
                "units": "$\\AA$"
            },
            {
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                        "value": 144.186
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                        "value": 106.179
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                        "value": 77.542
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.662
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                        "value": 2.716
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
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                        "relativePath": "0455.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
                "scalars": [
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0556, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "2.8922"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.5686"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.4608"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7006"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 4.919
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.195
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.215
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                "name": "Unit cell volume",
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                        "value": 146.043
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 109.373
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 77.113
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 94.838
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "value": 2.681
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
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                        "relativePath": "0456.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0456"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2306"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.3125, -0.4375, 0.2857]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8355"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.5527"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.3881"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6839"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.079
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.346
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.488
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 143.862
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 75.72
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 90.01
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.125
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0457.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0457"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "5.4986"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.86
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.579
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.551
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                "name": "Unit cell volume",
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                        "value": 144.912
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                "name": "Cell angle ($\\alpha$)",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 79.274
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 2.702
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0458"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.1142"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.575
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                "name": "Lattice parameter (c)",
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                        "value": 5.597
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            {
                "name": "Unit cell volume",
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                        "value": 144.283
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                "name": "Cell angle ($\\alpha$)",
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                "name": "Charge of unit cell",
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                        "value": 2.714
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0459.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.2143, 0.125]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "2.896"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.7216"
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                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.6176"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7018"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.22
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                "name": "Lattice parameter (b)",
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                        "value": 3.75
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                "name": "Lattice parameter (c)",
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                        "value": 4.767
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                        "value": 140.091
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                        "value": 66.97
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                "units": "$^\\circ$"
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                        "value": 76.556
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 68.201
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                        "value": 2.795
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0460.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0460"
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                "scalars": [
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                        "value": "2310"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.0263, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.375, 0, 0.45]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9633"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "12.1387"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "15.102"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7214"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.722
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.724
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.71
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                "name": "Unit cell volume",
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                    {
                        "value": 141.504
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 88.333
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 110.022
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 100.242
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0461.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0461"
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.7659"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.377
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.723
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.279
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                "name": "Unit cell volume",
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                        "value": 142.349
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.695
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                "name": "Cell angle ($\\beta$)",
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                        "value": 111.978
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0462"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.4737, 0.5, 0.4737]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.943"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6447"
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                "name": "Dielectric constant (total)",
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                        "value": "6.5877"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.42
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.737
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                "name": "Lattice parameter (c)",
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                        "value": 6.321
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                "name": "Unit cell volume",
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                        "value": 143.026
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.959
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 112.386
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 73.784
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                        "value": 2.738
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                "units": "g/cm$^3$"
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                "reference": {
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.25, 0.2778, 0.3571]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8785"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.3842"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "6.2627"
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            {
                "name": "Refractive index",
                "scalars": [
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                        "value": "1.6966"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.768
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                "name": "Lattice parameter (c)",
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                        "value": 90.255
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                "scalars": [
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                        "value": "0464"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7379"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.5685"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "6.3063"
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                "name": "Refractive index",
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                        "value": "1.6547"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.66
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.769
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.839
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                "name": "Unit cell volume",
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                        "value": 71.362
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 86.315
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.546
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                "name": "Number of atoms in unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.588
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0466"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.544
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                "name": "Lattice parameter (b)",
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                        "value": 5.594
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                "name": "Lattice parameter (c)",
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                        "value": 7.075
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                "name": "Unit cell volume",
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                        "value": 167.079
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 69.536
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                "name": "Cell angle ($\\beta$)",
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                        "value": 97.134
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.623
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                "reference": {
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                        "value": "[0.5, 0.5, 0]"
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                "scalars": [
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                        "value": "[0.2778, -0.0714, 0.1667]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8102"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6632"
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                "name": "Dielectric constant (total)",
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                        "value": "6.4734"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "reference": {
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.5071"
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                "name": "Dielectric constant (total)",
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                        "value": "7.3552"
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                "name": "Refractive index",
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                        "value": "1.6877"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                "name": "Crystal system",
                "scalars": [
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                "name": "Lattice parameter (a)",
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                        "value": 5.142
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.385
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
                "scalars": [
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                        "value": 5.445
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                "name": "Unit cell volume",
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                        "value": 89.576
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                        "value": 99.162
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 4.441
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                "name": "Lattice parameter (c)",
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                        "value": 6.113
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                "name": "Unit cell volume",
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                "name": "HOIP entry ID",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "9.4118"
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                "name": "Refractive index",
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                        "value": "1.702"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.648
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                "name": "Lattice parameter (c)",
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                        "value": "2325"
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                        "value": "[0.4737, 0.5, 0]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0.4444]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9054"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.4426"
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                "name": "Dielectric constant (total)",
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                        "value": "8.348"
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                "name": "Refractive index",
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                        "value": "1.7045"
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 3.865
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                        "value": "2.8148"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.1719"
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                "name": "Dielectric constant (total)",
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                        "value": "5.9867"
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                "name": "Refractive index",
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                        "value": "1.6777"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.053
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                "name": "Lattice parameter (b)",
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                        "value": 4.595
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                "name": "Lattice parameter (c)",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.619
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                "name": "Unit cell volume",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.0429"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[-0.4375, 0, 0.25]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8799"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "4.4105"
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                "name": "Dielectric constant (total)",
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                        "value": "7.2904"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.579
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                        "value": 97.189
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                "scalars": [
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8406"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.1927"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.0333"
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            {
                "name": "Refractive index",
                "scalars": [
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                        "value": "1.6854"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.489
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.751
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.286
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                "name": "Unit cell volume",
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                    {
                        "value": 120.705
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 81.386
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.268
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 88.9
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                        "relativePath": "0485.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0485"
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                        "value": "2335"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.4973"
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                "name": "Dielectric constant (total)",
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                        "value": "11.4714"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.066
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.184
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.213
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                "name": "Unit cell volume",
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                        "value": 128.156
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 88.422
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 104.256
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 75.969
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0486"
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                "name": "Khazana ID",
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                        "value": "2336"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.032
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                "name": "Lattice parameter (b)",
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                        "value": 5.271
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                "name": "Lattice parameter (c)",
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                        "value": 5.188
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                "name": "Unit cell volume",
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                        "value": 128.716
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                "name": "Cell angle ($\\beta$)",
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                        "value": 104.154
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                "name": "Refractive index",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 3.491
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                "name": "Lattice parameter (c)",
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                        "value": "['2', '7', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.0789]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.0978"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.0579"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.1557"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.76"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "SnH7C2N2F3",
        "methods": [
            {
                "name": "VASP"
            }
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        "name": "Acetamidinium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.608
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.629
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.953
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 90.385
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                "units": "$^\\circ$"
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                        "value": 106.14
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                        "relativePath": "0492.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0492"
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1774"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "13.4166"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "16.594"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7825"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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        "category": "system.chemical",
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            {
                "name": "VASP"
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        "name": "Methylammonium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.51
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.471
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.139
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 102.159
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.822
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 80.484
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 91.03
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.377
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                "units": "g/cm$^3$"
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                        "relativePath": "0493.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0493"
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                "name": "Khazana ID",
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                        "value": "2343"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[-0.0556, 0.0556, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0491"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.9769"
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                "name": "Dielectric constant (total)",
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                        "value": "9.026"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.354
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.58
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.435
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                "name": "Unit cell volume",
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                        "value": 99.885
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 84.733
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.394
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.016
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.454
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                "name": "Input file",
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                        "relativePath": "0494.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0494"
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                "name": "Khazana ID",
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                        "value": "2344"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.2632, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0567"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.4999"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.718
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                "name": "Lattice parameter (b)",
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                        "value": 3.671
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 102.854
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 105.975
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                "name": "Cell angle ($\\beta$)",
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                        "value": 84.603
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9958"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "7.1762"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.172"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "1.7308"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.349
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                "name": "Lattice parameter (b)",
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                        "value": 3.579
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                        "value": 4.58
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                "name": "Unit cell volume",
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                        "value": 101.555
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                        "value": 78.348
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                "units": "$^\\circ$"
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                        "value": 94.864
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                        "relativePath": "0496.cif"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0509"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.7647"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "13.8155"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7467"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.704
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.257
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.129
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 107.323
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 46.874
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 96.097
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 98.896
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.215
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0497.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0497"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2347"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.0455, 0.0455]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8582"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.7903"
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                "name": "Dielectric constant (total)",
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                        "value": "8.6485"
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            {
                "name": "Refractive index",
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                        "value": "1.6906"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.918
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.021
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.026
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                "name": "Unit cell volume",
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                        "value": 120.527
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.962
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 97.448
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 97.346
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.248
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0498.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0498"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2348"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0995"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.8748"
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                "name": "Dielectric constant (total)",
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                        "value": "7.9743"
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                "name": "Refractive index",
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                        "value": "1.7605"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.441
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                "name": "Lattice parameter (b)",
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                        "value": 3.387
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                "name": "Lattice parameter (c)",
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                        "value": 4.658
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                "name": "Unit cell volume",
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                        "value": 120.147
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.308
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 96.345
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                "units": "$^\\circ$"
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                        "value": 14.0
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                        "value": 3.259
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (electronic)",
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "7.5346"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.7679"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7981"
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                ]
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "name": "Guanidinium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.482
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                "name": "Lattice parameter (b)",
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                        "value": 4.444
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 4.639
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                "name": "Unit cell volume",
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                        "value": 101.508
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                "units": "$^\\circ$"
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                    {
                        "value": 100.831
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                "units": "$^\\circ$"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0500"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0556, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.3072"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "17.5972"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "20.9045"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8186"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.623
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.727
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.951
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 86.748
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 114.623
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.945
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 111.409
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.015
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0501.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0501"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "2351"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "10"
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                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Sn', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.3947, 0.3947, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.262"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "16.0653"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "19.3273"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8061"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.567
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.919
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.612
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
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                        "value": 89.88
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 107.069
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.785
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 69.565
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
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                        "value": 10.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.875
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0502.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0502"
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                "name": "Khazana ID",
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                        "value": "2352"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.0714, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, -0.0455, 0.0556]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1022"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "8.1741"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "11.2763"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7613"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.275
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.897
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.713
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                "name": "Unit cell volume",
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                        "value": 86.09
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 114.948
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 93.374
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 78.65
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.046
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0503.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0503"
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                "name": "Khazana ID",
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                        "value": "2353"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['H', 'N', 'O', 'Sn', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.3182, 0.3]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.0625, 0, 0.45]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.2184"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "8.9544"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "12.1728"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.794"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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        "name": "Hydroxylammonium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.162
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.481
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 4.717
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 88.428
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 73.012
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 91.866
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.939
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0504.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0504"
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                        "value": "2354"
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Sn', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.0714, -0.3462, 0.3889]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.2857, 0.4615, 0.3333]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1791"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "9.9445"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "13.1236"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.783"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "methods": [
            {
                "name": "VASP"
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        "name": "Hydroxylammonium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.279
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.58
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.696
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 106.941
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 70.779
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 87.17
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 91.73
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.428
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0505.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0505"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "2355"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "12"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '5', '2', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1281"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.3388"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.4668"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7686"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
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        "category": "system.chemical",
        "chemicalFormula": "SnH5CN2F3",
        "methods": [
            {
                "name": "VASP"
            }
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        "name": "Formamidinium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.737
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.174
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.98
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 111.913
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 104.521
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 101.806
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 73.117
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 12.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            },
            {
                "name": "Density",
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                    {
                        "value": 3.276
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0506.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0506"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2356"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "12"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '5', '2', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.1572"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.6248"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.782"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7769"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH5CN2F3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Formamidinium Tin Fluoride"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.511
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.511
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.538
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 168.145
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.652
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.41
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.182
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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                ]
            },
            {
                "name": "Density",
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                    {
                        "value": 2.467
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0507.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0507"
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                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2357"
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                ]
            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)4N"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                ]
            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "21"
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                ]
            },
            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.7059"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.5316"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.2375"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.645"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "3.1946"
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.6178"
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                "name": "Dielectric constant (total)",
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                        "value": "15.8125"
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                "name": "Refractive index",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 5.034
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                "name": "Lattice parameter (c)",
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.257
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                "name": "Lattice parameter (c)",
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                        "value": 3.987
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.113
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                        "value": 67.549
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (c)",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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                        "value": 4.917
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                        "value": 70.182
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                        "value": 110.586
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                        "value": 4.053
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                "units": "g/cm$^3$"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH4"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.0385]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1461"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "28.0409"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "31.1871"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7737"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.439
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                "name": "Lattice parameter (b)",
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                        "value": 4.372
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                "name": "Lattice parameter (c)",
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                        "value": 4.659
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                "name": "Unit cell volume",
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                        "value": 84.869
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.938
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 79.508
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 76.57
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.791
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0517.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0517"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2367"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH4"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "4"
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            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "9"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'Sn', 'F']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0527"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "10.18"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "13.2326"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7472"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 3.569
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.916
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.139
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 79.398
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 83.907
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 69.416
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 70.186
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 9.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 4.052
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                "units": "g/cm$^3$"
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                        "relativePath": "0518.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0518"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH4"
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            {
                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Total number of atoms",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.3, 0.2778]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1466"
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                "name": "Dielectric constant (ionic)",
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                        "value": "27.2003"
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                "name": "Dielectric constant (total)",
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                        "value": "30.3468"
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                "name": "Refractive index",
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                        "value": "1.7739"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.169
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.419
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.287
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                "name": "Unit cell volume",
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                        "value": 144.435
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 83.684
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 83.308
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 98.015
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                        "value": 18.0
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                "name": "Density",
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                        "value": 2.711
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                        "relativePath": "0519.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0519"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2369"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "(CH3)3NH"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.795"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.7297"
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                ]
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            {
                "name": "Dielectric constant (total)",
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                        "value": "4.5246"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6718"
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                ]
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                ]
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                "name": "Lattice parameter (a)",
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                        "value": 4.904
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.145
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                "name": "Lattice parameter (c)",
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                        "value": 5.95
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                        "value": 89.449
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 92.05
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 105.302
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0520.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0520"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.8597"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "1.9817"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.8414"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6911"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.412
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.506
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.031
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                "name": "Unit cell volume",
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                    {
                        "value": 145.808
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 95.519
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.181
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 100.576
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.686
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0521.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0521"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2371"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
                "scalars": [
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'F']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.3571, 0.3571, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.7712"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "1.8988"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "4.67"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.6647"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.818
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.988
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.225
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 145.978
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 93.35
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 103.453
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 93.182
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.683
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                        "relativePath": "0522.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0522"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.375, 0.5, 0.25]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.2393"
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                "name": "Dielectric constant (total)",
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                        "value": "6.0999"
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                "name": "Refractive index",
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                        "value": "1.6914"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.874
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                "name": "Lattice parameter (b)",
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                        "value": 5.34
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.711
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                "name": "Unit cell volume",
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                        "value": 145.573
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.644
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                "name": "Cell angle ($\\beta$)",
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                        "value": 80.7
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0523"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.1483"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.444
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.123
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                "name": "Lattice parameter (c)",
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                        "value": 6.731
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                "name": "Unit cell volume",
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                "units": "g/cm$^3$"
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                "name": "HOIP entry ID",
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                "name": "K point for VBM",
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                        "value": "[0, 0.5, 0]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.0714, 0, 0.1667]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.728"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.2621"
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                "name": "Dielectric constant (total)",
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                        "value": "4.9901"
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            {
                "name": "Refractive index",
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                        "value": "1.6517"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.724
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                "name": "Lattice parameter (c)",
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                        "value": 85.73
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                "units": "$^\\circ$"
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                "scalars": [
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                        "value": "0525"
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[-0.4375, -0.4286, 0.2857]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8082"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.2446"
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                "name": "Dielectric constant (total)",
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                        "value": "5.0528"
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                "name": "Refractive index",
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                        "value": "1.6758"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.559
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.374
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.609
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                "name": "Unit cell volume",
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                        "value": 137.314
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.217
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.949
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 89.904
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                        "relativePath": "0526.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.1934"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 5.279
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 89.823
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "C3H6N2"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                        "value": "P1"
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                "name": "Lattice parameter (b)",
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                        "value": 4.531
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                "name": "Lattice parameter (c)",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.701
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 5.295
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                "name": "Lattice parameter (b)",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.9185"
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                "name": "Dielectric constant (total)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (total)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.558
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "14"
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                "name": "Number of each atom",
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                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1709"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.0083"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.1793"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7807"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "chemicalFormula": "SnH5C3N2F3",
        "methods": [
            {
                "name": "VASP"
            }
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        "name": "Imidazolium Tin Fluoride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.8
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.802
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                        "value": 6.081
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 199.525
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                "units": "$^\\circ$"
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                        "value": 89.884
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "units": "g/cm$^3$"
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                        "relativePath": "0549.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0549"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.5757"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.8054"
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            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.3811"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.891"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2NCl3",
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            {
                "name": "VASP"
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        "name": "Ethylammonium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.056
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.694
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.954
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 197.898
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 83.861
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 76.34
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 84.902
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.275
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0550.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0550"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2400"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6762"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "36.2078"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "39.884"
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                "name": "Refractive index",
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                    {
                        "value": "1.9173"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.734
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.196
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.597
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                "name": "Unit cell volume",
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                        "value": 203.191
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.483
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 91.988
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 97.123
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 2.216
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                        "relativePath": "0551.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0551"
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                "name": "Khazana ID",
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                        "value": "2401"
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[-0.4286, -0.25, 0.4]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.247"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.3447"
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                "name": "Dielectric constant (total)",
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                        "value": "8.5917"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.248
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.259
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                "name": "Lattice parameter (c)",
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                        "value": 5.848
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                "name": "Unit cell volume",
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                        "value": 201.179
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 79.485
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                "name": "Cell angle ($\\beta$)",
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                        "value": 94.051
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.4, -0.2222, 0.4286]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4, 0, 0.4286]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2755"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.5252"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.8006"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8098"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "chemicalFormula": "SnH8C2NCl3",
        "methods": [
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                "name": "VASP"
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        "name": "Ethylammonium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.961
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.285
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.09
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            {
                "name": "Unit cell volume",
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                        "value": 202.097
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 95.088
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.191
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 94.926
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0553.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0553"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2403"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.2778, 0.3]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4286, 0, 0.4]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.3275"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "19.4165"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "22.744"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8241"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2NCl3",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.794
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.244
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.241
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 200.653
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 64.54
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 98.848
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 101.157
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.244
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0554.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0554"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2404"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.2, 0.3333]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2811"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.2851"
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                "name": "Dielectric constant (total)",
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                        "value": "9.5661"
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            {
                "name": "Refractive index",
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                        "value": "1.8114"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.388
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.456
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.913
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            {
                "name": "Unit cell volume",
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                        "value": 211.058
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 108.801
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.349
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 101.4
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.133
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0555.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0555"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2405"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.4, -0.3333, 0.1429]"
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                "name": "K point for CBM",
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                        "value": "[0.2, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0717"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "14.2313"
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                "name": "Dielectric constant (total)",
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                        "value": "17.303"
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                "name": "Refractive index",
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                        "value": "1.7526"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.872
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.147
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 9.135
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                "name": "Unit cell volume",
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                        "value": 203.748
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 102.68
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                "name": "Cell angle ($\\beta$)",
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                        "value": 79.88
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 15.0
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                "name": "HOIP entry ID",
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                        "value": "0556"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.4286, -0.15, 0.125]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.2093"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.6834"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.8927"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7915"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.528
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                "name": "Lattice parameter (b)",
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                        "value": 4.19
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                "name": "Lattice parameter (c)",
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                        "value": 89.314
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                    {
                        "value": 89.926
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.512
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                "units": "g/cm$^3$"
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                        "relativePath": "0557.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0557"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[-0.25, 0.1667, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0.2143]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4077"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "21.5078"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "24.9155"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.846"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 10.572
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.542
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.257
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                "name": "Unit cell volume",
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                        "value": 203.639
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.179
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.648
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 84.958
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.211
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                        "relativePath": "0558.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0558"
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                "scalars": [
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                        "value": "2408"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.0556, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5206"
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                "name": "Dielectric constant (ionic)",
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                        "value": "27.8947"
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                "name": "Dielectric constant (total)",
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                        "value": "31.4153"
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            {
                "name": "Refractive index",
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                        "value": "1.8763"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 9.864
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.683
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.247
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
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                        "value": 199.394
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 74.445
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 105.48
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 120.13
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                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.258
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                "units": "g/cm$^3$"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0559"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2409"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
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                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2104"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.5256"
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                "name": "Dielectric constant (total)",
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                        "value": "7.7361"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.007
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                "name": "Lattice parameter (b)",
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                        "value": 5.848
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                "name": "Lattice parameter (c)",
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                        "value": 6.895
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                "name": "Unit cell volume",
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                        "value": 230.933
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 72.957
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                "name": "Cell angle ($\\beta$)",
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                        "value": 89.079
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.777
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Khazana ID",
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                        "value": "2410"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for CBM",
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0607"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.9427"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.0034"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "1.7495"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                    "name": "PAW"
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.903
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                    {
                        "value": 5.813
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                "name": "Lattice parameter (c)",
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                        "value": 7.087
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                        "value": 106.404
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                        "value": 83.218
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                        "relativePath": "0561.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, 0.3571, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0914"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.9799"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.0713"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.7582"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.965
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.88
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 7.015
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                "name": "Unit cell volume",
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                        "value": 231.806
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                        "value": 106.543
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                "name": "Cell angle ($\\beta$)",
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                        "value": 79.355
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Input file",
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                    {
                        "relativePath": "0562.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0562"
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                "name": "Khazana ID",
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                        "value": "2412"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.5081"
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                "name": "Dielectric constant (total)",
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                        "value": "9.708"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.2
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.875
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.142
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                "name": "Unit cell volume",
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                        "value": 217.554
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 98.256
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                "name": "Cell angle ($\\beta$)",
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                        "value": 81.0
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.019
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Input file",
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                        "relativePath": "0563.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0563"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3692"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.2552"
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                "name": "Dielectric constant (total)",
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                        "value": "7.6244"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.223
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.072
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                "name": "Lattice parameter (c)",
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                        "value": 6.047
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                "name": "Unit cell volume",
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                        "value": 220.728
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                        "value": 89.413
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "HOIP entry ID",
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                        "value": "0564"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.1816"
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            {
                "name": "Refractive index",
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                        "value": "1.81"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                        "value": 6.198
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                        "value": 5.866
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                        "value": 80.947
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                        "relativePath": "0565.cif"
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                "reference": {
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3778"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.5102"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.888"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8379"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.116
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.361
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.115
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                "name": "Unit cell volume",
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                        "value": 234.097
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                        "value": 75.884
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 81.161
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 74.301
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                "name": "Number of atoms in unit cell",
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                        "relativePath": "0566.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0566"
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                        "value": "2416"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0, 0.3333, 0.25]"
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            {
                "name": "K point for CBM",
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                        "value": "[-0.4, 0, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.269"
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                "name": "Dielectric constant (total)",
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                        "value": "7.2494"
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            {
                "name": "Refractive index",
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                        "value": "1.7264"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.876
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.228
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 10.064
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                "name": "Unit cell volume",
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                        "value": 219.844
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.777
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 115.941
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 101.899
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0567.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0567"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.4286, -0.25, 0.2]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2255"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.7006"
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                "name": "Dielectric constant (total)",
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                        "value": "9.9261"
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                "name": "Refractive index",
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                        "value": "1.796"
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            {
                "name": "ENCUT",
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.101
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.567
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                "name": "Lattice parameter (c)",
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                        "value": 8.469
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                "name": "Unit cell volume",
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                        "value": 121.028
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "HOIP entry ID",
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                        "value": "0568"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                    {
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "5.3722"
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                "name": "Refractive index",
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                        "value": "1.7278"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.8054"
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                "name": "Dielectric constant (total)",
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                        "value": "6.7881"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 4.543
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                "name": "Lattice parameter (c)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 5.251
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 120.208
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 5.825
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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        "name": "Propylammonium Tin Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.511
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                "name": "Lattice parameter (b)",
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                        "value": 5.98
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                "name": "Lattice parameter (c)",
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                        "value": 6.146
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                "name": "Unit cell volume",
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                        "value": 250.696
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                        "value": 80.032
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                        "value": 106.852
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                        "relativePath": "0573.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0573"
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                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
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                "scalars": [
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                "name": "Number of atom types",
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                        "value": "5"
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0418"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.5685"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.6103"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7441"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.208
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 7.175
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.077
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                "name": "Unit cell volume",
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                        "value": 247.121
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 79.008
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.698
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 111.356
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 2.011
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
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                        "relativePath": "0574.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0574"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2424"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "21"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, -0.4167, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0655"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "2.227"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "5.2925"
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            {
                "name": "Refractive index",
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                        "value": "1.7509"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.294
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.843
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.588
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 262.614
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 70.895
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.193
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.006
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 1.892
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
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                    {
                        "relativePath": "0575.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0575"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2425"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
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                "reference": {
                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "21"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8326"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.3014"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.1341"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.683"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
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        "chemicalFormula": "SnH12C4NCl3",
        "methods": [
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                "name": "VASP"
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        "name": "Butylammonium Tin Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.541
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.91
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.884
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                "name": "Unit cell volume",
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                    {
                        "value": 224.301
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 82.102
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.661
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.069
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.111
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
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                        "relativePath": "0576.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0576"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2426"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
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                    {
                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2241"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "3.8326"
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                "name": "Dielectric constant (total)",
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                        "value": "7.0567"
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            {
                "name": "Refractive index",
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                        "value": "1.7956"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
            }
        ],
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.2396"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.02
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Lattice parameter (b)",
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                        "value": 4.306
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                "name": "Dielectric constant (ionic)",
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                "name": "Number of atom types",
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                "name": "Crystal system",
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                        "value": 4.265
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                        "value": 81.832
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0589.cif"
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                "name": "HOIP entry ID",
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2NH2"
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2778, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4286, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2904"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.7742"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "12.0646"
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            {
                "name": "Refractive index",
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                        "value": "1.814"
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                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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            {
                "name": "Space group number",
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.933
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.273
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                        "value": 8.112
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                "name": "Unit cell volume",
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                        "value": 201.124
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                        "value": 91.446
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 82.184
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 99.106
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0590.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0590"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2440"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2778, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.4286, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.2824"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.4775"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "11.7599"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8117"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.049
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.271
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.834
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 200.228
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 120.787
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.88
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.207
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 2.249
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                        "relativePath": "0591.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "3.2958"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.817"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.884
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.347
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                "name": "Lattice parameter (c)",
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                        "value": 7.855
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                "name": "Unit cell volume",
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                        "value": 197.249
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 81.999
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.367
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 2.283
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0592"
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                        "value": "[0.5, 0.2778, 0.3]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        ],
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 6.054
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                        "value": 102.045
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "45.0047"
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                "name": "Refractive index",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.006
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                "name": "Lattice parameter (c)",
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                        "value": 102.925
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                        "value": 4.209
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.007
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 102.421
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 83.819
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                "units": "$^\\circ$"
            },
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 90.523
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 2.362
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0597.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0597"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "2447"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "C.C.Stoumpos et al., J. Am. Chem. Soc. 137, 6804 (2015)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3C(NH2)2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '7', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.3895"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.4779"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.8674"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8411"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "SnH7C2N2Cl3",
        "methods": [
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                "name": "VASP"
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        "name": "Acetamidinium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 5.98
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.118
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.959
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                "name": "Unit cell volume",
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                        "value": 205.414
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 109.178
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.409
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 91.971
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0598.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0598"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2448"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3C(NH2)2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "15"
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                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '7', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2, 0.1667]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.3333, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.3307"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "9.6511"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.9818"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.825"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "SnH7C2N2Cl3",
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                "name": "VASP"
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        "name": "Acetamidinium Tin Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.715
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.632
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.759
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 184.52
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.047
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.467
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.906
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.314
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0599.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0599"
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                "name": "Khazana ID",
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                        "value": "2449"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.4737, 0.4737, 0.4737]"
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                        "value": "4.055"
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                "name": "Dielectric constant (ionic)",
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                        "value": "20.4992"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.707
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.67
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.774
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                "name": "Unit cell volume",
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                        "value": 185.297
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.087
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                "name": "Cell angle ($\\beta$)",
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                        "value": 83.882
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 92.603
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "Input file",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0600"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "23.5204"
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                "name": "Dielectric constant (total)",
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                        "value": "27.5363"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            }
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.846
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.232
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 7.522
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            {
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                        "value": 180.162
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                "units": "$\\AA^3$"
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                        "value": 99.905
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                "units": "$^\\circ$"
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                        "value": 79.474
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                "units": "$^\\circ$"
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                        "value": 93.378
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.37
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0601.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0601"
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                        "value": "2451"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Atom types",
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.1667, 0.3333]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.2857, 0, 0.4167]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.4435"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "17.5244"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "20.9679"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8557"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "SnH6CNCl3",
        "methods": [
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                "name": "VASP"
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        "name": "Methylammonium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 6.065
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.262
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.711
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 180.337
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 106.57
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.35
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 73.528
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.368
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0602.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0602"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "2452"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.4167, -0.25, 0.0833]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.3633"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "15.6496"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "19.0129"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8339"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
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        "category": "system.chemical",
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 7.661
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.134
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.672
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 177.771
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 82.644
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.8
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.351
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.402
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0603.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0603"
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                "name": "Khazana ID",
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                        "value": "2453"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5757"
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                "name": "Dielectric constant (ionic)",
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                        "value": "14.3732"
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                "name": "Dielectric constant (total)",
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                        "value": "17.9489"
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                "name": "Refractive index",
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                    {
                        "value": "1.891"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.191
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.538
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.261
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                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 180.215
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 51.501
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 100.11
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 103.458
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.369
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                "name": "Input file",
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                        "relativePath": "0604.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0604"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.2, -0.35, 0.1875]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5504"
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.9468"
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                "name": "Dielectric constant (total)",
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                        "value": "15.4972"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8842"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
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        "methods": [
            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.846
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.864
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.864
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            {
                "name": "Unit cell volume",
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                        "value": 196.159
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 97.888
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                        "value": 96.58
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 96.354
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.414
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
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                    {
                        "relativePath": "0605.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0605"
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                "scalars": [
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                        "value": "2455"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "C(NH2)3"
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            {
                "name": "Number of atom types",
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                "name": "Atom types",
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '3', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.7154"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.6272"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.3426"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9275"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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        "name": "Guanidinium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 9.012
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.102
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                "name": "Lattice parameter (c)",
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                        "value": 5.963
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                "name": "Unit cell volume",
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                        "value": 77.117
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.604
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 117.105
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                        "value": 2.475
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0606.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0606"
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                "scalars": [
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                        "value": "2456"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "14"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.375, -0.0909, 0.4286]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.5063"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "9.1812"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.6875"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8725"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH6C(NCl)3",
        "methods": [
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                "name": "VASP"
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        "name": "Guanidinium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.627
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.649
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.561
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 164.459
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 109.631
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.578
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 81.079
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.616
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                    {
                        "relativePath": "0607.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0607"
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                "name": "Khazana ID",
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                        "value": "2457"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.3571, 0.375]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "16.8535"
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                "name": "Dielectric constant (total)",
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                        "value": "20.6782"
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                "name": "Refractive index",
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                        "value": "1.9557"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.728
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.268
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.028
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                "name": "Unit cell volume",
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                    {
                        "value": 162.617
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 107.935
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                        "value": 84.194
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                        "value": 2.646
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0608"
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                "name": "Khazana ID",
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                        "value": "2458"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "K point for CBM",
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                        "value": "[0.4286, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "16.3575"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                    {
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.624
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.087
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.226
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                "name": "Unit cell volume",
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                        "value": 157.665
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 105.217
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.151
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "K point for CBM",
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                        "value": "[0.0714, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7328"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.2329"
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                "name": "Dielectric constant (total)",
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                        "value": "16.9815"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.811
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                "name": "Lattice parameter (b)",
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                        "value": 4.234
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                "name": "Lattice parameter (c)",
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                        "value": 6.831
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                "name": "Unit cell volume",
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                        "value": 160.628
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                        "value": 106.411
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                        "value": 86.775
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 4.092
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.759
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                "name": "Lattice parameter (c)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Refractive index",
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                "name": "Refractive index",
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                        "value": 5.543
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                "name": "K point for CBM",
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                        "value": "[0.1, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.702"
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                "name": "Dielectric constant (ionic)",
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                        "value": "14.6404"
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                "name": "Dielectric constant (total)",
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                        "value": "18.3424"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 5.77
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                        "value": 73.076
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 5.46
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                "name": "Lattice parameter (c)",
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                        "value": "[0.5, 0.0455, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0455, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7499"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "12.4688"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "16.2187"
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            {
                "name": "Refractive index",
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                        "value": "1.9365"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.1667, -0.3571, 0.3]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7136"
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                "name": "Dielectric constant (ionic)",
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                        "value": "24.0218"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.642
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.645
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                "name": "Lattice parameter (c)",
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                        "value": 83.28
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                "name": "Number of atom types",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "Lattice parameter (b)",
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                        "value": 5.703
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                "name": "Lattice parameter (c)",
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                        "value": 4.303
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 107.275
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                "name": "HOIP entry ID",
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                "name": "ENCUT",
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.7136"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "22.3953"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "26.1089"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "1.9271"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.15
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                        "value": 88.623
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2825"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.5596"
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                "name": "Dielectric constant (total)",
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                        "value": "6.8421"
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                "name": "Refractive index",
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                    {
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                "name": "ENCUT",
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                "units": "/Angstrom"
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            {
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.861
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                "name": "Lattice parameter (b)",
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                        "value": 6.102
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                "name": "Lattice parameter (c)",
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                        "value": 6.359
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                        "value": 88.789
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                        "value": 90.649
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "6.7993"
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                "name": "Refractive index",
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                        "value": "1.8127"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                        "value": 5.922
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.116
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.251
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                "name": "Unit cell volume",
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                        "value": 222.098
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 97.874
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.275
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.0313"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.229
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "6.9517"
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                "name": "Refractive index",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "[0.4211, 0.4211, 0.4211]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.6989"
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                "name": "Dielectric constant (total)",
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                        "value": "5.8251"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.213
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                "name": "Lattice parameter (c)",
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                        "value": 98.284
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                "name": "HOIP entry ID",
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (total)",
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                        "value": "5.4604"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 6.167
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                "name": "Lattice parameter (c)",
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                        "value": 6.123
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                        "value": 96.026
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                "name": "Cell angle ($\\beta$)",
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                        "value": 81.563
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 5.903
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                        "value": 89.965
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                "name": "ENCUT",
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                "name": "Refractive index",
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                "units": "/Angstrom"
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                "name": "Lattice parameter (b)",
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                        "value": 4.271
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                "name": "Lattice parameter (c)",
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.166
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                "name": "Lattice parameter (c)",
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                        "value": 83.954
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                "scalars": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.832
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.988
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 85.224
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                        "value": 85.968
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Lattice parameter (b)",
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                        "value": 6.631
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                        "value": 5.93
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                        "value": 98.106
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                        "value": 80.535
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                "name": "HOIP entry ID",
                "scalars": [
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.3571]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5306"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.9338"
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                "name": "Dielectric constant (total)",
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                        "value": "8.4643"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.913
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                "name": "Lattice parameter (c)",
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                        "value": 78.379
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                        "value": 85.506
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4788"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.8034"
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                "name": "Dielectric constant (total)",
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                        "value": "7.2822"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.993
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.911
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                "name": "Lattice parameter (c)",
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                        "value": 6.117
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                "name": "Unit cell volume",
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                        "value": 209.989
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.113
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                "name": "Cell angle ($\\beta$)",
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                        "value": 95.704
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.727
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                "name": "Lattice parameter (b)",
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                        "value": 4.027
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                "name": "Lattice parameter (c)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "C3H5N2"
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                        "value": "[0.5, 0.1, 0.5]"
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                "name": "K point for CBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.834
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                "name": "Lattice parameter (b)",
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                        "value": 4.026
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                "name": "Lattice parameter (c)",
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                        "value": 5.725
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                        "value": 79.221
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                    {
                        "value": 87.536
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                        "value": 67.812
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                "name": "Charge of unit cell",
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                        "value": 2.371
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                "units": "g/cm$^3$"
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                        "relativePath": "0666.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0666"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.1364, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "3.5041"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.076"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "13.5801"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8719"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.856
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                "name": "Lattice parameter (b)",
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                        "value": 4.073
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.816
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                "name": "Unit cell volume",
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                        "value": 205.276
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 100.762
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 94.962
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.347
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                "name": "Charge of unit cell",
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                        "value": 2.379
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0667.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0667"
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                "name": "Khazana ID",
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                        "value": "2517"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "14"
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                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.2, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4822"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "14.5762"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.0584"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8661"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "chemicalFormula": "SnH5C3N2Cl3",
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            {
                "name": "VASP"
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        "name": "Imidazolium Tin Chloride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.725
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.026
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.111
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 206.228
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 91.436
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 87.407
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 100.491
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                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.369
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                "units": "g/cm$^3$"
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                        "relativePath": "0668.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0668"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.1, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5047"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.8537"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "14.3584"
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                "name": "Refractive index",
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                        "value": "1.8721"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            {
                "name": "VASP"
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        "name": "Imidazolium Tin Chloride"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.076
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.054
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.317
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                "name": "Unit cell volume",
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                        "value": 228.409
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.932
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 89.495
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 95.325
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.941
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                "name": "Input file",
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                        "relativePath": "0669.cif"
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                "name": "HOIP entry ID",
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                        "value": "0669"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.2899"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "12.9572"
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                ]
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            {
                "name": "Dielectric constant (total)",
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                        "value": "17.2471"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0712"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
                    }
                ]
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.252
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.976
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.25
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                        "value": 228.505
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                "units": "$\\AA^3$"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4474]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3128"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.9835"
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                "name": "Dielectric constant (total)",
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                        "value": "15.2963"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (c)",
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                        "value": 97.411
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                "name": "Cell angle ($\\beta$)",
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                        "value": 91.375
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                "name": "Organic cation chemical formula",
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                        "value": "CH3CH2NH3"
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.4228"
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                "name": "Dielectric constant (total)",
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                        "value": "10.1631"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.503
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.389
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.186
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                "name": "Unit cell volume",
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                        "value": 226.854
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.168
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 93.061
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 4.431
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                "name": "Lattice parameter (c)",
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                        "value": 8.394
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                "name": "Unit cell volume",
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                        "value": 228.698
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                "units": "g/cm$^3$"
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                        "relativePath": "0674.cif"
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                "name": "HOIP entry ID",
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, -0.2, 0.3]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.7581"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "7.8229"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "11.581"
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            {
                "name": "Refractive index",
                "scalars": [
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                        "value": "1.9386"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.798
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                "name": "Lattice parameter (b)",
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                        "value": 4.642
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                "name": "Lattice parameter (c)",
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                        "value": 7.765
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                "name": "Unit cell volume",
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                        "value": 230.563
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                        "value": 109.27
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.405
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.925
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                        "value": 2.913
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                "units": "g/cm$^3$"
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                        "relativePath": "0675.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0675"
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                "scalars": [
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.3333, -0.2778, 0.1667]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.25, 0, 0.4167]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.6174"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.7549"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.3724"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.902"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.814
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.208
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 9.404
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 227.427
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 92.939
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.207
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 96.003
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0676.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0676"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.2, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "13.6244"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.113
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.449
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.468
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                "name": "Unit cell volume",
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                        "value": 225.307
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.595
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                "name": "Cell angle ($\\beta$)",
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                        "value": 86.829
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 2.981
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.1667, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.4167, 0, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.681"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.812
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.271
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                "name": "Lattice parameter (c)",
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                        "value": 5.824
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                "name": "Unit cell volume",
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                        "value": 219.159
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.022
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.992
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 91.092
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "units": "g/cm$^3$"
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                        "relativePath": "0678.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0678"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.0556, 0.0714]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0.2143]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
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                        "value": "3.9448"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "18.3374"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "22.2822"
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            {
                "name": "Refractive index",
                "scalars": [
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                        "value": "1.9862"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 11.018
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.689
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.486
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                "name": "Unit cell volume",
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                        "value": 230.792
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                        "value": 90.095
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 90.004
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 84.659
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 2.91
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0679.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0679"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2529"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.0591"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "19.2486"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "23.3076"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0147"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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                "name": "VASP"
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        "name": "Ethylammonium Tin Bromide"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 9.502
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.603
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.719
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 227.678
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 83.392
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.967
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 112.231
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 2.95
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0680.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0680"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2530"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[-0.375, -0.3333, 0.2857]"
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                "name": "K point for CBM",
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                        "value": "[-0.125, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6657"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.8417"
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                "name": "Dielectric constant (total)",
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                        "value": "10.5074"
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                "name": "Refractive index",
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                        "value": "1.9146"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.239
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.233
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.975
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 260.397
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 74.153
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 88.627
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 86.254
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.669
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0681"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2531"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
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                },
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                    {
                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4793"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "3.0355"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "6.5148"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8653"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
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            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
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            {
                "name": "VASP"
            }
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        "name": "Propylammonium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.109
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.146
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.218
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 259.502
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 104.296
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 82.207
                    }
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 87.911
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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            },
            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.678
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                ],
                "units": "g/cm$^3$"
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                        "value": 6.133
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                "name": "Lattice parameter (c)",
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0.2368]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9595"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.6817"
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                "name": "Dielectric constant (total)",
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                        "value": "10.6412"
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            {
                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                        "value": 4.527
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                        "value": 83.391
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.1, 0.2778, 0.1667]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "4.6425"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "8.0448"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8445"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.524
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.049
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.786
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                "name": "Unit cell volume",
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                        "value": 85.812
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                        "value": 122.147
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                        "value": 114.157
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Lattice parameter (b)",
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                        "value": 4.902
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 4.742
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.4, 0, 0.0833]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4042"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.4649"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "7.8691"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8451"
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.79
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                        "value": 78.508
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                        "value": 58.069
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                "name": "K point for VBM",
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                        "value": "[0.25, 0.375, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4391"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6308"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "7.0699"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8545"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.404
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.207
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.522
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                "name": "Unit cell volume",
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                    {
                        "value": 254.534
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.254
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                "name": "Cell angle ($\\beta$)",
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                        "value": 120.969
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 6.12
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.161
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4232"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.0111"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 7.224
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.451"
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                "name": "Dielectric constant (total)",
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                        "value": "5.9258"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.667
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                "name": "Lattice parameter (b)",
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                        "value": 5.985
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                "name": "Lattice parameter (c)",
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                        "value": 7.695
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                "name": "Unit cell volume",
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                        "value": 71.286
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                        "value": 84.398
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                "name": "Lattice parameter (b)",
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                        "value": 6.206
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                        "value": 6.434
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "ENCUT",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6666"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.072
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                "name": "Lattice parameter (c)",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.3468"
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.211
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.1035"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.134"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.2375"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0257"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C2Br3N",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Dimethylammonium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 6.229
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.137
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.173
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 228.855
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                        "value": 87.465
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 84.377
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Density",
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                        "value": 2.935
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0711.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0711"
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.187"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "9.1612"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "13.3482"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0462"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
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        "methods": [
            {
                "name": "VASP"
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        "name": "Dimethylammonium Tin Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.219
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.408
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.437
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 226.941
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 91.868
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 83.038
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 98.657
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.96
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0712.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0712"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2562"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "15"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1667, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4167, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7812"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.9409"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "14.7222"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9445"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.366
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.403
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.154
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 224.807
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 120.775
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 91.972
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 94.562
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.988
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0713.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0713"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2563"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.4, 0.15, 0.3125]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.8399"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.5776"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "13.4175"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9596"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.23
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.473
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.143
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                "name": "Unit cell volume",
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                        "value": 221.83
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 80.638
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 85.894
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 82.824
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "value": 3.028
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0714"
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                "name": "Khazana ID",
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                        "value": "2564"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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                ]
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2778, 0.3]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.4167, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.8556"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "8.2661"
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                "name": "Dielectric constant (total)",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "10.0218"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 6.267
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                "name": "Lattice parameter (c)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": 6.238
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                "name": "Lattice parameter (b)",
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                        "value": 6.225
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 101.148
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "9.2071"
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                "name": "Dielectric constant (total)",
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                        "value": "13.0449"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.309
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.275
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 79.438
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "12.3222"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.651
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.054
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                "name": "Lattice parameter (c)",
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                        "value": 6.659
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.893
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                "name": "Cell angle ($\\beta$)",
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                        "value": 88.475
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Pseudopotential",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.025
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                "name": "Lattice parameter (b)",
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                        "value": 5.916
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 93.522
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.983
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                "name": "Lattice parameter (b)",
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                        "value": 5.965
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                "name": "Lattice parameter (c)",
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                        "value": 6.062
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                "name": "Unit cell volume",
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                        "value": 214.874
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                        "value": 86.53
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                "units": "$^\\circ$"
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                        "value": 85.088
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                "units": "$^\\circ$"
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                        "value": 92.412
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                        "value": 12.0
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                "name": "Density",
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                        "value": 3.018
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                "units": "g/cm$^3$"
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                        "relativePath": "0723.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0723"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4474]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.8073"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "20.2301"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "25.0374"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1925"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.208
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.393
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.877
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 207.085
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 101.234
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.506
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 93.824
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
                    {
                        "value": 3.131
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0724.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0724"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2574"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                    {
                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0556, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.0067"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "13.5394"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "17.5461"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0017"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.426
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.433
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.042
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 207.172
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 106.432
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.288
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 73.347
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 12.0
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            {
                "name": "Charge of unit cell",
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                    {
                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 3.13
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0725.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0725"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2575"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.4167, -0.25, 0.0833]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.8526"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "12.1376"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "15.9903"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9628"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.093
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.302
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.961
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            {
                "name": "Unit cell volume",
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                        "value": 206.263
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 85.353
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 94.357
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.257
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.144
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0726.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0726"
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                "name": "Khazana ID",
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                        "value": "2576"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1667, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.4, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.2119"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "15.1939"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "19.4059"
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                ]
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0523"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
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                "units": "/Angstrom"
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                "name": "VASP"
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        "name": "Methylammonium Tin Bromide"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.644
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                        "value": 4.605
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                        "value": 7.57
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                "name": "Unit cell volume",
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                        "value": 52.418
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                        "value": 100.046
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                        "relativePath": "0727.cif"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.2, -0.35, 0.1875]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.375]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3781"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "36.6106"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "40.9886"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0924"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.091
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.135
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.129
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                    {
                        "value": 224.124
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.958
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 95.93
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 95.632
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.101
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0728.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0728"
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                "scalars": [
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.5649"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "7.8287"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "12.3936"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1366"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.044
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.085
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.144
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 223.618
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 88.06
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 94.595
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 83.583
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                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.108
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0729.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0729"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2579"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                },
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.5918"
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                "name": "Dielectric constant (ionic)",
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                        "value": "21.6955"
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                "name": "Dielectric constant (total)",
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                        "value": "26.2873"
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                "name": "Refractive index",
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                        "value": "2.1429"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.316
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                "name": "Lattice parameter (b)",
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                        "value": 4.249
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                "name": "Lattice parameter (c)",
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                        "value": 6.292
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.128
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                "name": "Cell angle ($\\beta$)",
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                        "value": 96.987
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                    {
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "[0, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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            {
                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "name": "PAW"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 4.441
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.61
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                        "value": 4.319
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                "name": "Lattice parameter (c)",
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                        "value": 6.043
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                "name": "Unit cell volume",
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                        "value": 185.853
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                        "value": 86.247
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 75.483
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                "units": "$^\\circ$"
            },
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 75.153
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                "units": "$^\\circ$"
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.507
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0735.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0735"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
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                "name": "Organic cation chemical formula",
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                        "value": "['H', 'N', 'O', 'Sn', 'Br']"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.0714]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.3256"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "12.8401"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "17.1657"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0798"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
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            {
                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.222
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.353
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.343
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 189.668
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 105.269
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 94.708
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 81.751
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.436
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0736.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0736"
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            {
                "name": "Khazana ID",
                "scalars": [
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                        "value": "2586"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0556, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.25, 0, 0.4167]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.1754"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "11.4825"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "15.6579"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0434"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            {
                "name": "VASP"
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    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 7.676
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.286
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.926
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 183.769
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 85.633
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 96.926
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 72.974
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 3.546
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0737.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0737"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2587"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "OHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "10"
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                "name": "Atom types",
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                        "value": "['H', 'N', 'O', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.0714]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3828"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "10.3539"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "14.7367"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0935"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            {
                "name": "VASP"
            }
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    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.031
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.059
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.991
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
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                    {
                        "value": 214.699
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 81.09
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 84.021
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.54
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.121
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
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                    {
                        "relativePath": "0738.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0738"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2588"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "HC(NH2)2"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.7927"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "63.4103"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "68.203"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.1892"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
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            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH5CBr3N2",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Formamidinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
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            },
            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                ]
            },
            {
                "name": "Lattice parameter (a)",
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                        "value": 6.021
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                "name": "Lattice parameter (b)",
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                        "value": 6.009
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                "units": "$\\AA$"
            },
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                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.027
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 214.072
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 89.021
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 100.705
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 92.583
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                        "value": 0.0
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                "name": "Density",
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                    {
                        "value": 3.13
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0739.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0739"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2589"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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            {
                "name": "Number of atom types",
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                "name": "Atom types",
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4474]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.8374"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "40.1842"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "45.0217"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1994"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.997
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.239
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.133
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 215.256
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 100.931
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.431
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 74.187
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 3.113
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                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0740.cif"
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            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0740"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2590"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "HC(NH2)2"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "12"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '5', '2', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.8169"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.0642"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.8811"
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            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9537"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.458
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.47
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.445
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 269.211
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.004
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 91.318
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.417
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 21.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.668
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0741.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0741"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2591"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "(CH3)4N"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6372"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.7421"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "6.3793"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9071"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.436
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.546
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.42
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                "name": "Unit cell volume",
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                        "value": 270.311
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.311
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 88.091
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.262
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.657
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                "name": "Input file",
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                        "relativePath": "0742.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0742"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "(CH3)4N"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.4737, 0.5, 0.4737]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5822"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "2.5445"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "6.1267"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8927"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH12C4Br3N",
        "methods": [
            {
                "name": "VASP"
            }
        ],
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    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                ]
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.954
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.166
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.846
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 281.099
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.554
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.968
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 85.737
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 21.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
                    }
                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 2.555
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0743.cif"
                    }
                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0743"
                    }
                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2593"
                    }
                ]
            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)4N"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "21"
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                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '12', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.1667, 0, 0.5]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2026"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "2.0969"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "5.2995"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7896"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH12C4Br3N",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Tetramethylammonium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.035
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.832
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.959
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 208.777
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 92.174
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.239
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.696
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 11.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.114
                    }
                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0744.cif"
                    }
                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0744"
                    }
                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2594"
                    }
                ]
            },
            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
                    }
                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "4"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "11"
                    }
                ]
            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'Sn', 'Br']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['5', '2', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.8323"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "14.8135"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "19.6458"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1982"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH5Br3N2",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydrazinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.156
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.155
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.874
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 192.754
                    }
                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.846
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 106.804
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.404
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 11.0
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                ]
            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
                    }
                ]
            },
            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.372
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0745.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0745"
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            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2595"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "4"
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                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "11"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'Sn', 'Br']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['5', '2', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.4319"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "17.2363"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "21.6682"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1052"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH5Br3N2",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydrazinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 8.203
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.864
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.941
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 207.253
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                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 94.336
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 47.067
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 97.825
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 11.0
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            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.137
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0746.cif"
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                ]
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0746"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2596"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
                    }
                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH2NH3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "4"
                    }
                ]
            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "11"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'Sn', 'Br']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['5', '2', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.1, -0.3571, 0.4]"
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                ]
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.9598"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "17.7996"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "22.7594"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.2271"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH5Br3N2",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydrazinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
                    }
                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.097
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.41
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.107
                    }
                ],
                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 187.02
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                ],
                "units": "$\\AA^3$"
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                "units": "g/cm$^3$"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "4.3837"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.793"
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                "name": "Dielectric constant (total)",
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                        "value": "15.1767"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0937"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.603
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                        "value": 6.232
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                "name": "Lattice parameter (c)",
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                        "value": 4.317
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                "name": "Unit cell volume",
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                        "value": 194.138
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                        "value": 101.381
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 76.34
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 97.315
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                "name": "Number of atoms in unit cell",
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                        "value": 3.348
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                "units": "g/cm$^3$"
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                        "relativePath": "0748.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0748"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Number of each atom",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.2105, 0.5, 0.2105]"
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                "name": "K point for CBM",
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                        "value": "[0.3684, 0.3684, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1175"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "13.0151"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "17.1326"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0292"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.371
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.088
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.512
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 193.245
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 88.627
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 72.962
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 11.0
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                        "value": 3.364
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                        "relativePath": "0749.cif"
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                "name": "HOIP entry ID",
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                        "value": "0749"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.96
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.139
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                "name": "Lattice parameter (c)",
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                        "value": 6.07
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.04
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                        "value": 90.064
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                "name": "HOIP entry ID",
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                        "value": "0750"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.6624"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Lattice parameter (a)",
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                        "value": 7.614
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                "name": "Lattice parameter (b)",
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                        "value": 4.459
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                "name": "Lattice parameter (c)",
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                        "value": 6.062
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.43
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                "name": "Cell angle ($\\beta$)",
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                        "value": 104.351
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 3.368
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                "units": "g/cm$^3$"
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                        "relativePath": "0751.cif"
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                "name": "HOIP entry ID",
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.0556, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4, 0, 0.1429]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.2049"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "12.9782"
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                "name": "Dielectric constant (total)",
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                        "value": "17.1831"
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                "name": "Refractive index",
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                        "value": "2.0506"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 7.747
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                "name": "Lattice parameter (b)",
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                        "value": 5.894
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                "name": "Lattice parameter (c)",
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                        "value": 90.348
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                        "value": 106.428
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                        "value": 3.392
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                        "relativePath": "0752.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.4, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.2981"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "14.2333"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.5315"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0732"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.073
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.075
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.946
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                "name": "Unit cell volume",
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                        "value": 190.645
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 89.704
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.831
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 77.115
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                "name": "Number of atoms in unit cell",
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                        "value": 11.0
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                        "value": 3.41
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                        "relativePath": "0753.cif"
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                "name": "HOIP entry ID",
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "4"
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (a)",
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                        "value": 6.345
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                "name": "Lattice parameter (b)",
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                        "value": 4.154
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                "name": "Lattice parameter (c)",
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                        "value": 7.902
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.0813"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.921
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                "name": "Lattice parameter (b)",
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                        "value": 4.154
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                "name": "Lattice parameter (c)",
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                        "value": 6.176
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.51
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                "name": "Cell angle ($\\beta$)",
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                        "value": 95.351
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "reference": {
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                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.5932"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "22.1211"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "26.7143"
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            {
                "name": "Refractive index",
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                        "value": "2.1432"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "P1"
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                "name": "Lattice parameter (a)",
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                        "value": 6.338
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                        "value": 106.832
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                        "value": "4.1325"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "25.4314"
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                "name": "Refractive index",
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                        "value": "2.0329"
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "units": "/Angstrom"
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.961
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.965
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                "name": "Lattice parameter (c)",
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                        "value": 5.971
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                "name": "Unit cell volume",
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                        "value": 207.765
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 82.662
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                        "value": 82.932
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                        "value": 6.327
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                "name": "Lattice parameter (c)",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.8353"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.3355"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "8.1708"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.497"
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                "name": "Dielectric constant (total)",
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                        "value": "8.3226"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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            {
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.487
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.215
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                "name": "Lattice parameter (c)",
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                        "value": 6.306
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                "name": "Unit cell volume",
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                        "value": 249.434
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                        "value": 94.484
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                        "value": 92.182
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6687"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.1136"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "6.7823"
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            {
                "name": "Refractive index",
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                        "value": "1.9154"
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.503
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                        "value": "[0.5, 0.5, 0.5]"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "4.2138"
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                "name": "Dielectric constant (total)",
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                        "value": "8.0304"
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                "name": "Refractive index",
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                        "value": "1.9536"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.923
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 7.743
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                "name": "Lattice parameter (c)",
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                        "value": 7.216
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                "name": "Unit cell volume",
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                        "value": 260.157
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                        "value": 102.549
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                        "value": 76.153
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                        "value": "(CH3)3NH"
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 4.885
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                "name": "Lattice parameter (c)",
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                        "value": 6.142
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                "name": "Unit cell volume",
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                        "value": 99.003
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                        "value": 96.314
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (a)",
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                        "value": 6.203
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                "name": "Lattice parameter (b)",
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                        "value": 4.923
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                "name": "Unit cell volume",
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                "name": "Number of each atom",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.4755"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.2649"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "6.7404"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8643"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.081
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.652
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 9.044
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                "name": "Unit cell volume",
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                        "value": 93.445
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                        "value": 83.48
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                        "value": 84.071
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                "units": "g/cm$^3$"
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                        "relativePath": "0768.cif"
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                "name": "HOIP entry ID",
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                        "value": "0768"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "A. Mancini et al., J. Solid State Chem. 240, 55 (2016)"
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2778, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4167, 0, 0.375]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.6935"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "19.9018"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "23.5953"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9219"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.588
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.831
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.105
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 248.668
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.545
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.968
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 75.072
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "Input file",
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                    {
                        "relativePath": "0769.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0769"
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                "name": "Khazana ID",
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                        "value": "2619"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.3333, 0.2778, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.4167, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4584"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.2674"
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                "name": "Dielectric constant (total)",
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                        "value": "6.7258"
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                "name": "Refractive index",
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                        "value": "1.8597"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.318
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.118
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.141
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 237.291
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 89.987
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.475
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 88.558
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 16.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.915
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0770.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0770"
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                "name": "Khazana ID",
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                        "value": "2620"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3517"
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                "name": "Dielectric constant (ionic)",
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                        "value": "20.5078"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "24.8595"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0861"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.164
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.138
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.236
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                "name": "Unit cell volume",
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                        "value": 234.896
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 93.281
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.692
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.409"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "9.9178"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "14.3267"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0997"
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Lattice parameter (a)",
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                        "value": 6.258
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                        "value": 91.987
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3812"
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                "name": "Dielectric constant (ionic)",
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                        "value": "18.9042"
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                "name": "Dielectric constant (total)",
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                        "value": "23.2853"
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                "name": "Refractive index",
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                        "value": "2.0931"
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            {
                "name": "ENCUT",
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.176
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.159
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                "name": "Lattice parameter (c)",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": 6.121
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                "name": "Lattice parameter (c)",
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                        "value": 92.637
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                        "value": 84.536
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                        "value": "[0.5, 0.5, 0.2895]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.9753"
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            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "16.0177"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "19.993"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9938"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.362
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 90.861
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                },
                "name": "Organic cation chemical formula",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1667, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, 0, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9244"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "10.8717"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "14.7961"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.981"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.726
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.443
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.512
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                "name": "Unit cell volume",
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                        "value": 235.483
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                "name": "Cell angle ($\\alpha$)",
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                "units": "$^\\circ$"
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                        "value": 91.898
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[-0.25, 0.1667, 0.3571]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "19.497"
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                "name": "Refractive index",
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                        "value": "1.921"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.475
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.449
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.99
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                "name": "Unit cell volume",
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                        "value": 235.747
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 107.499
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.585
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 72.723
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                "name": "Number of atoms in unit cell",
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                        "value": 16.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.3333, 0.2, 0.1]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.751
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.459
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "C3H6N2"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.6924"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "15.242"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.9343"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9216"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
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        ],
        "category": "system.chemical",
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        "methods": [
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                "name": "VASP"
            }
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        "name": "Azetidinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.378
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.469
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.804
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                "units": "$\\AA$"
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                "name": "Unit cell volume",
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                        "value": 236.474
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 103.185
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.929
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 104.521
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                "name": "Number of atoms in unit cell",
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                        "value": 16.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.925
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0780.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0780"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2630"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H6N2"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "16"
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.4167, -0.2222, 0.2]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4167, 0, 0.4]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.6978"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "16.7202"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "20.418"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.923"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        ],
        "category": "system.chemical",
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        "methods": [
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                "name": "VASP"
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        "name": "Azetidinium Tin Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 8.51
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.661
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.31
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 236.717
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 74.937
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.272
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 101.282
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 16.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.922
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0781.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0781"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2631"
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            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H6N2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "16"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
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                    {
                        "value": "[-0.25, 0.2778, 0.3571]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.375, 0, 0.4286]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.7132"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.4976"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.2108"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.927"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
        "preparation": [
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "SnH8C3Br3N",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.074
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.326
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.844
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 230.626
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 88.901
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 91.097
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 83.136
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 16.0
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            {
                "name": "Charge of unit cell",
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                    {
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                "name": "Density",
                "scalars": [
                    {
                        "value": 2.999
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                "units": "g/cm$^3$"
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            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0782.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0782"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2632"
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                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H6N2"
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            {
                "name": "Number of atom types",
                "scalars": [
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                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "16"
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            {
                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.1667, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4167, 0, 0.375]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.9099"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.5143"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.4242"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9773"
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                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 4.379
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.049
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.816
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 231.982
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.545
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.015
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 96.061
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                    {
                        "value": 16.0
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            {
                "name": "Charge of unit cell",
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                "name": "Density",
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                    {
                        "value": 2.982
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
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                    {
                        "relativePath": "0783.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0783"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2633"
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                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B. Zhou et al., Angew. Chem. Int. Ed. 50, 11441 (2011)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C3H6N2"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "16"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Sn', 'Br']"
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                ]
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '8', '1', '1', '3']"
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                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.2368, 0.5, 0.2368]"
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                ]
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0, -0.4286, 0.375]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.9721"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "14.0461"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.0182"
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            {
                "name": "Refractive index",
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                        "value": "1.993"
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 6.427
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 86.655
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0, 0.4167, 0.4375]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.5, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.512"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.9401"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.4521"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.874"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.215
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.285
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.799
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                "name": "Unit cell volume",
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                        "value": 243.14
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 85.587
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.189
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 79.814
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0785"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.3158, 0.3158, 0.3158]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.7336"
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                "name": "Dielectric constant (total)",
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                        "value": "7.2035"
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            {
                "name": "Refractive index",
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                        "value": "1.8628"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.054
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.717
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.084
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 243.547
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 89.796
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 79.881
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 90.193
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                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 2.915
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0786.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0786"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2636"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1324"
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                "name": "Dielectric constant (ionic)",
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                        "value": "48.7594"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "52.8917"
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                "name": "Refractive index",
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                        "value": "2.0328"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.159
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.423
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.149
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                "name": "Unit cell volume",
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                        "value": 235.771
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 96.966
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                "name": "Cell angle ($\\beta$)",
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                        "value": 80.052
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0344"
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            },
            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.159
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                        "value": 97.042
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                        "value": 96.026
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
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                        "value": "C3H5N2"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.3333, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.1096"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.4536"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "9.5632"
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            {
                "name": "Refractive index",
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                        "value": "2.0272"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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            {
                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.065
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.202
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 9.352
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                "name": "Unit cell volume",
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                        "value": 88.253
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 88.343
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Charge of unit cell",
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                        "relativePath": "0789.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0789"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9326"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.9084"
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                "name": "Dielectric constant (total)",
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                        "value": "11.8409"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.959
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.248
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.186
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 101.008
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                "name": "Cell angle ($\\beta$)",
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                        "value": 94.175
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.307
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                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                        "relativePath": "0790.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0790"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.4078"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                        "value": "1.9819"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.749
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.271
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 238.431
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                        "value": 90.937
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                "name": "Cell angle ($\\beta$)",
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                        "value": 86.619
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                        "relativePath": "0791.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.2, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "11.5333"
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            {
                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 4.276
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                        "value": 97.467
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "[0.5, 0.2, 0.3]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9147"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.3945"
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                "name": "Dielectric constant (total)",
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                        "value": "13.3092"
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            {
                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.461
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 6.431
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.704
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                "name": "Unit cell volume",
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                        "value": 82.627
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                        "value": 89.301
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                        "relativePath": "0793.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.2554"
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.4046"
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                "name": "Dielectric constant (total)",
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                        "value": "16.66"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.609
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.371
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.653
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                "name": "Unit cell volume",
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                        "value": 275.923
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.045
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 81.189
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 3.283
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                        "relativePath": "0794.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.502
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 90.02
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.0556, 0]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                        "value": 4.66
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                "scalars": [
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.625
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 270.123
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                        "value": 95.696
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                "name": "ENCUT",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 9.531
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                "name": "Lattice parameter (b)",
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                        "value": 4.717
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.407
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                "name": "Unit cell volume",
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                    {
                        "value": 271.593
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.446
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 98.317
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 107.668
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.335
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "0804.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0804"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.1667, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.125, 0, 0.4167]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.3593"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.4085"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.7679"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0879"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.52
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.661
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.285
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                "name": "Unit cell volume",
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                    {
                        "value": 305.884
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 75.485
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 88.424
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 87.103
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.038
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                "units": "g/cm$^3$"
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                        "relativePath": "0805.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0805"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2655"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "S.Kataoka et al., J. Am. Chem. Soc. 137, 4158 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Sn', 'I']"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.299"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.9216"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.2206"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0734"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.452
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.567
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.451
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 304.929
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 101.444
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.681
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 88.878
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.047
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                        "relativePath": "0806.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0806"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2656"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.2485"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.6318"
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                "name": "Dielectric constant (total)",
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                        "value": "7.8803"
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            {
                "name": "Refractive index",
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                        "value": "2.0612"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.463
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.552
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.503
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                "name": "Unit cell volume",
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                        "value": 306.65
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 102.095
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 80.931
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.444
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0807"
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                "name": "Khazana ID",
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                        "value": "2657"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "9.2782"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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    },
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                        "value": 83.198
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.3485"
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                "name": "Dielectric constant (total)",
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                        "value": "15.2299"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.722
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                        "value": 89.754
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                "name": "HOIP entry ID",
                "scalars": [
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                "scalars": [
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.5281"
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                "name": "Dielectric constant (total)",
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                        "value": "10.1557"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.664
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.538
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 81.115
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                "name": "K point for VBM",
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                        "value": "[-0.4, 0.3333, 0.25]"
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                "name": "K point for CBM",
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                        "value": "[0.4, 0, 0.0833]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9879"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.4529"
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                "name": "Dielectric constant (total)",
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                        "value": "7.4408"
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            {
                "name": "Refractive index",
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                        "value": "1.997"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 4.781
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                        "value": 123.092
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0813"
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                "scalars": [
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.2, 0.25, 0]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "40.9375"
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                "name": "Dielectric constant (total)",
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                        "value": "45.1902"
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            {
                "name": "Refractive index",
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                        "value": "2.0622"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.064
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                "name": "Lattice parameter (c)",
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                        "value": 8.056
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                "name": "Unit cell volume",
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                        "value": 59.534
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                "name": "Lattice parameter (b)",
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                        "value": 4.988
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                "name": "Lattice parameter (c)",
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                "name": "Lattice parameter (b)",
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                        "value": "[0.4211, 0.4211, 0.4211]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                        "value": 6.573
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 7.361
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                "name": "Lattice parameter (c)",
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                        "value": 6.718
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                        "value": 6.146
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                        "value": 6.612
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                        "value": "[0.5, 0.0556, 0]"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.7169"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.273
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.478
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 92.793
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.4737]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "23.5034"
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                "name": "Dielectric constant (total)",
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                        "value": "29.3429"
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.0716"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.718
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                "name": "Lattice parameter (c)",
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                        "value": 84.922
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                "name": "K point for VBM",
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                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.4211, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.4787"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "42.293"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "47.7716"
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            {
                "name": "Refractive index",
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                        "value": "2.3407"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.542
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.506
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                "name": "Lattice parameter (c)",
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                        "value": 6.495
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                        "value": 95.263
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                        "relativePath": "0849.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
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                "name": "Number of atom types",
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                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.557"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "14.4165"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "19.9735"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.3573"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.409
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.487
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.535
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 269.981
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 88.011
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.617
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.152
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                        "relativePath": "0850.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0850"
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                        "value": "2700"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "24.6305"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.872
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.475
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.698
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                "name": "Unit cell volume",
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                        "value": 256.12
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.088
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.915
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 116.905
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                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                        "value": 3.627
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                        "relativePath": "0851.cif"
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                "name": "HOIP entry ID",
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                        "value": "0851"
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                "name": "Khazana ID",
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                        "value": "2701"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                },
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                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.223
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                "name": "Lattice parameter (b)",
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                        "value": 6.439
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                "name": "Lattice parameter (c)",
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                        "value": 6.372
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                "name": "Unit cell volume",
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                        "value": 249.762
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                        "value": 100.973
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                        "value": 85.478
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                "name": "Cell angle ($\\gamma$)",
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                "name": "HOIP entry ID",
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                "name": "Khazana ID",
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            {
                "reference": {
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.695
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                        "value": "13.7979"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "19.5456"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.3974"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.397
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                        "value": 6.595
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                "name": "Lattice parameter (c)",
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                        "value": 6.514
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 101.033
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 96.757
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                "units": "$^\\circ$"
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                        "value": 76.517
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.4167, -0.0833, 0.4167]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.4071"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "3.3906"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "7.7977"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0993"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.837
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.779
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.691
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                "name": "Unit cell volume",
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                        "value": 310.084
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                        "value": 89.901
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 90.977
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 89.723
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                        "relativePath": "0862.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0862"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                        "value": "(CH3)4N"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "9.5817"
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                "name": "Refractive index",
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                        "value": "2.1433"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.37
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.141
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.572
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                "name": "Unit cell volume",
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                        "value": 323.684
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 91.491
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 90.114
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.554
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                "name": "Number of atoms in unit cell",
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                        "value": 21.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "relativePath": "0863.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0863"
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                },
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                        "value": "(CH3)4N"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.5457"
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                "name": "Dielectric constant (total)",
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                        "value": "7.3478"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.446
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.254
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                "name": "Lattice parameter (c)",
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                        "value": 6.426
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                "name": "Unit cell volume",
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                        "value": 258.342
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.718
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.723
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Density",
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                "name": "HOIP entry ID",
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                        "value": "0864"
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                "name": "Khazana ID",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                    {
                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                    {
                        "value": "['5', '2', '1', '3']"
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                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.4474]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "5.8895"
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            {
                "name": "Dielectric constant (ionic)",
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                        "value": "17.1622"
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            {
                "name": "Dielectric constant (total)",
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            {
                "name": "Refractive index",
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                        "value": 106.216
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Number of atom types",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.7775"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "14.5837"
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                "name": "Dielectric constant (total)",
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                        "value": "19.3612"
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                "name": "Refractive index",
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                        "value": "2.1858"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.939
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                "name": "Lattice parameter (c)",
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                        "value": 8.096
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                "name": "Unit cell volume",
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                        "value": 230.427
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 70.082
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 73.773
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 72.063
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                "name": "Number of atoms in unit cell",
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                        "relativePath": "0878.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0878"
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                "name": "Khazana ID",
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "NH4"
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            {
                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "9"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.2222, 0.0833, 0.0833]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.8046"
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                "name": "Dielectric constant (ionic)",
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                        "value": "15.8485"
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                "name": "Dielectric constant (total)",
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                        "value": "20.6531"
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                "name": "Refractive index",
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                        "value": "2.1919"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.576
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.654
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.846
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                "name": "Unit cell volume",
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                        "value": 296.266
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.548
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 88.654
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                        "relativePath": "0879.cif"
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                "name": "HOIP entry ID",
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                        "value": "0879"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.54
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                "name": "Lattice parameter (b)",
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                        "value": 6.654
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                "name": "Lattice parameter (c)",
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                        "value": 6.867
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.006
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                "name": "HOIP entry ID",
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                        "value": "(CH3)3NH"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.652
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                "name": "Lattice parameter (b)",
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                        "value": 87.731
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.3425"
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                "name": "Dielectric constant (total)",
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                        "value": "10.0883"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.583
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 294.644
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 95.493
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                "name": "Cell angle ($\\beta$)",
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                        "value": 92.616
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                        "value": 95.375
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0882"
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                        "value": "2732"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "scalars": [
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.7352"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.3749"
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                "name": "Dielectric constant (total)",
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                        "value": "10.1101"
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                "name": "Refractive index",
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                        "value": "2.1761"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.739
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.739
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                "name": "Lattice parameter (c)",
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                        "value": 6.813
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                "name": "Unit cell volume",
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                        "value": 302.912
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 79.419
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 86.701
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.304
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                        "value": 18.0
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.9639"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 6.753
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                "name": "K point for VBM",
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                        "value": "[0.375, -0.1, 0.1667]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.1, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.567"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.967
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                "name": "Lattice parameter (c)",
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                        "value": 95.995
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                        "value": 93.409
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.375, -0.1875, 0.4167]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3319"
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                "name": "Dielectric constant (ionic)",
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                        "value": "14.2757"
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                "name": "Dielectric constant (total)",
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                        "value": "18.6075"
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                "name": "Refractive index",
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                        "value": "2.0813"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.64
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.993
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                "name": "Lattice parameter (c)",
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                        "value": 9.133
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                "name": "Unit cell volume",
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                        "value": 297.266
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.512
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 83.594
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 81.789
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": 6.544
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                "name": "Lattice parameter (b)",
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                        "value": 4.87
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                "name": "Lattice parameter (c)",
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                        "value": 9.432
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                "name": "Unit cell volume",
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                "name": "Refractive index",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 94.817
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                        "value": 75.269
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                        "value": 3.204
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                "units": "g/cm$^3$"
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                "name": "K point for VBM",
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                        "value": "[0, 0.125, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.1669"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.5269"
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                "name": "Dielectric constant (total)",
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                        "value": "10.6937"
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                "name": "Refractive index",
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                        "value": "2.0413"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.481
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                "name": "Lattice parameter (c)",
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                        "value": 6.501
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                        "value": 90.027
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                        "value": 89.461
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                "reference": {
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                        "value": "C3H6N2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.41"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "18.413"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "23.8231"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.326"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.52
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.505
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.617
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                "name": "Unit cell volume",
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                        "value": 279.304
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 93.505
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.824
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.844
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                "name": "HOIP entry ID",
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                        "value": "['3', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 6.606
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                "name": "Lattice parameter (c)",
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                        "value": 6.57
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                "name": "Unit cell volume",
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                "name": "Dielectric constant (ionic)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.519
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "[0.3, 0.1667, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.0556, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "4.4585"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.3636"
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                ]
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.822"
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                ]
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.1115"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.707
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                "name": "Lattice parameter (b)",
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                        "value": 4.549
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                "name": "Lattice parameter (c)",
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                        "value": 9.947
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                "name": "Unit cell volume",
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                        "value": 113.434
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                        "value": 98.062
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                        "relativePath": "0914.cif"
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                        "value": "[-0.0833, 0.1111, 0.4]"
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                "name": "K point for CBM",
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                        "value": "[0.5, -0.0556, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.5954"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.7039"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "14.2993"
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            {
                "name": "Refractive index",
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                        "value": "2.1437"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.992
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.951
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 5.164
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                "name": "Unit cell volume",
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                        "value": 76.518
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                        "value": 88.052
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.304
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.805
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                "name": "Lattice parameter (c)",
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                        "value": 4.962
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                "name": "Unit cell volume",
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                        "value": 120.957
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                        "value": 75.238
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                "name": "Dielectric constant (ionic)",
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                "name": "ENCUT",
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                "name": "K point for VBM",
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                        "value": "[0.5, -0.0455, 0.3]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, -0.0455, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9012"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.8844"
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                "name": "Dielectric constant (total)",
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                        "value": "7.7855"
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 98.774
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.2309"
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                "name": "Dielectric constant (total)",
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                        "value": "8.1329"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.001
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                "name": "Lattice parameter (b)",
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                        "value": 3.765
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                "name": "Lattice parameter (c)",
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                        "value": 98.564
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                        "value": 101.677
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Lattice parameter (b)",
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                        "value": 3.503
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                "name": "Lattice parameter (c)",
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                        "value": 90.636
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                "name": "K point for VBM",
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                        "value": "[-0.4, 0.45, 0.3636]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.2, 0.0455]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9359"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.935"
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                "name": "Dielectric constant (total)",
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                        "value": "9.8709"
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                "name": "Refractive index",
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                        "value": "1.7134"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Crystal system",
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                        "value": 3.478
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                        "value": 86.537
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                "name": "Number of atom types",
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                        "value": "[0, 0.4583, 0]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.1]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9912"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.36"
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                "name": "Dielectric constant (total)",
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                        "value": "9.3512"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.707
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                "name": "Lattice parameter (c)",
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                        "value": 83.722
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0923"
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
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                "name": "K point for VBM",
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                        "value": "9.0898"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "Lattice parameter (b)",
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                        "value": 3.686
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                "name": "Lattice parameter (c)",
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                        "value": 84.286
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": "CH3CH2NH3"
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                        "value": "2.9787"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.4357"
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                "name": "Dielectric constant (total)",
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                        "value": "9.4144"
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            {
                "name": "Refractive index",
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                        "value": "1.7259"
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 4.093
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.937
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                "name": "Lattice parameter (b)",
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                        "value": 4.778
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                "name": "Lattice parameter (c)",
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                        "value": "7.2524"
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                "name": "Refractive index",
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                "name": "Refractive index",
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 6.704
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                        "value": 93.534
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                "name": "Number of atom types",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.7982"
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                "name": "Dielectric constant (ionic)",
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                        "value": "2.6227"
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                "name": "Dielectric constant (total)",
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                    {
                        "value": "5.4209"
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            {
                "name": "Refractive index",
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                        "value": "1.6728"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.899
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                "name": "Lattice parameter (b)",
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                        "value": 5.505
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                "name": "Lattice parameter (c)",
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                        "value": 6.937
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                "name": "Unit cell volume",
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                        "value": 80.809
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                        "relativePath": "0939.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0939"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "5.8944"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.412
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.888
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                "name": "Lattice parameter (c)",
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                        "value": 4.703
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                "name": "Unit cell volume",
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                        "value": 146.114
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 82.869
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.845
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                "name": "Cell angle ($\\gamma$)",
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                        "relativePath": "0940.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0940"
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                "name": "Khazana ID",
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                        "value": "2790"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.135"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.871
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                "name": "Lattice parameter (b)",
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                        "value": 5.844
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                "name": "Lattice parameter (c)",
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                "name": "Cell angle ($\\beta$)",
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                "name": "HOIP entry ID",
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                "reference": {
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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        ],
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9808"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.3329"
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                "name": "Dielectric constant (total)",
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                        "value": "11.3137"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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            {
                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 3.844
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 75.269
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.389
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 102.314
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2CHNH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8704"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.6293"
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                "name": "Dielectric constant (total)",
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                        "value": "8.4997"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.609
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.823
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.787
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                "name": "Unit cell volume",
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                        "value": 124.789
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                        "value": 82.544
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                "name": "Cell angle ($\\beta$)",
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                        "value": 100.543
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 99.852
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                "name": "Number of atoms in unit cell",
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.231
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                "name": "Lattice parameter (b)",
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                        "value": 4.954
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.914
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                "name": "Lattice parameter (c)",
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                        "value": 5.1
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                "name": "Unit cell volume",
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                        "value": 121.951
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                        "value": 83.748
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
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                        "value": 78.761
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                "units": "$^\\circ$"
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                        "value": 76.17
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 4.225
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "0954.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0954"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2804"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                "name": "Atom types",
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.375, 0.375, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.002"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.4186"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.4206"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7326"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "category": "system.chemical",
        "chemicalFormula": "H8PbC2NF3",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.641
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.663
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.411
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                "name": "Unit cell volume",
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                        "value": 123.51
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 94.581
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 81.556
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 96.616
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
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                        "value": 4.172
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "0955.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0955"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "2805"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)2NH2"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "15"
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.4091, 0.1]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.0455, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.9154"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.745"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.6604"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7075"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.578
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 3.61
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.474
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 121.593
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 83.516
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 82.413
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 86.977
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
                "scalars": [
                    {
                        "value": 4.237
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                        "relativePath": "0956.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0956"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
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                        "value": "(CH3)2NH2"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.4444, -0.3636, 0.2]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.1767"
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                "name": "Dielectric constant (total)",
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                        "value": "9.1292"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.101
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.127
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.129
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.238
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 103.473
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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            {
                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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        "name": "Acetamidinium Lead Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Refractive index",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "scalars": [
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                        "value": "CH3NH3"
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                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.4737]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.0556]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.0068"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.6624"
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                "name": "Dielectric constant (total)",
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                        "value": "8.6692"
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            {
                "name": "Refractive index",
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                        "value": "1.734"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                        "value": 4.625
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                        "value": 79.717
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                        "relativePath": "0963.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "scalars": [
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "2.9896"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.4059"
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                "name": "Dielectric constant (total)",
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                        "value": "8.3955"
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                "name": "Refractive index",
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                        "value": "1.7291"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.34
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                "name": "Lattice parameter (b)",
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                        "value": 3.458
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                "name": "Lattice parameter (c)",
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                        "value": 6.672
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                "name": "Unit cell volume",
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                        "value": 84.259
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                        "value": 88.77
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                        "value": 90.001
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                        "value": 3.621
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                "name": "Lattice parameter (b)",
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                        "value": 77.803
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                        "value": 94.932
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.426
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.822
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0966.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0966"
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                        "value": "2816"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Atom types",
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                        "value": "['C', 'H', 'N', 'Pb', 'F']"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.1667, -0.3333, 0.3889]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "2.9908"
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                ]
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.7514"
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            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.7422"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7294"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "Pm"
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                "name": "Space group number",
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                    {
                        "value": 6
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Monoclinic"
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            {
                "name": "Lattice parameter (a)",
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                        "value": 5.768
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.129
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.167
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                "name": "Unit cell volume",
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                        "value": 107.802
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 47.961
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.878
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 98.812
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.563
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "0967.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0967"
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                "scalars": [
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                        "value": "2817"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Pb', 'F']"
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                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.0263, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.0455]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "2.8749"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "6.5191"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.394"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.6955"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
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        "category": "system.chemical",
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                "name": "VASP"
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        "name": "Methylammonium Lead Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 4.984
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.014
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.011
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 120.972
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 98.904
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 97.956
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 97.671
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.451
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                "units": "g/cm$^3$"
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                        "relativePath": "0968.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0968"
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                "name": "Khazana ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, -0.375, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1483"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.6799"
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                "name": "Dielectric constant (total)",
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                        "value": "10.8283"
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                "name": "Refractive index",
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                        "value": "1.7744"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.573
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.408
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.566
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                "name": "Unit cell volume",
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                        "value": 120.271
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 79.674
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                "name": "Cell angle ($\\beta$)",
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                        "value": 95.344
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.621
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.46
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.645
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                "name": "Unit cell volume",
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                        "value": 89.882
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 102.619
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                "name": "Cell angle ($\\beta$)",
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                        "value": 100.947
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                "units": "g/cm$^3$"
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                "name": "HOIP entry ID",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0556, 0.0556, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1249"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.4497"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "10.5747"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7678"
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                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.762
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                        "value": 3.933
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                "name": "Unit cell volume",
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                        "value": 95.482
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                        "value": 111.49
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.355
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 86.357
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                "name": "Number of atoms in unit cell",
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                        "value": 5.187
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                        "relativePath": "0971.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0971"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.9636"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.1721"
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                "name": "Dielectric constant (total)",
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                        "value": "10.1357"
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                "name": "Refractive index",
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                        "value": "1.7215"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.743
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.858
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 4.558
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                "name": "Unit cell volume",
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                        "value": 90.797
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 105.068
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 98.636
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 5.454
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                        "relativePath": "0972.cif"
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                "name": "HOIP entry ID",
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                        "value": "0972"
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                "name": "Number of atom types",
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                        "value": "['4', '1', '1', '3']"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.734
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.886
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                "name": "Lattice parameter (c)",
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                        "value": 5.458
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                "name": "Unit cell volume",
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                        "value": 92.206
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                "name": "Cell angle ($\\alpha$)",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 81.101
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                "name": "HOIP entry ID",
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                        "value": "0973"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "OHNH3"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.972
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                "name": "Lattice parameter (b)",
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                        "value": 3.832
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                "name": "Lattice parameter (c)",
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                        "value": 4.364
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.142
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                "name": "Cell angle ($\\beta$)",
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                        "value": 86.576
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                        "value": "[0.5, 0.0455, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.4286, 0, 0]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.0455, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.8938"
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                "name": "Dielectric constant (total)",
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                        "value": "12.0588"
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                "name": "Refractive index",
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                        "value": "1.779"
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.241
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.634
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.018
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                "name": "Unit cell volume",
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                        "value": 85.362
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 4.994
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                "name": "Lattice parameter (c)",
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                        "value": 4.778
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                "name": "Unit cell volume",
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                        "value": "0978"
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                        "value": "2828"
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                "reference": {
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.375, 0.3889]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.1535"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.8747"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "9.0282"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 5.517
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                        "value": 90.711
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                        "value": 89.003
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "4.9191"
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                "name": "Refractive index",
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                        "value": "1.6639"
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                "units": "eV"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 3.638
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                "name": "Lattice parameter (b)",
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                        "value": 5.171
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                "name": "Lattice parameter (c)",
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                        "value": 5.405
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                "name": "Unit cell volume",
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                        "value": 89.941
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                        "value": 107.559
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                        "value": 4.787
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.4372"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "10.1247"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 3.7
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                        "value": 109.275
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                        "value": 105.516
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                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "11"
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                "name": "Atom types",
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                "name": "Number of each atom",
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                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.0556]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.0054"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.3295"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.3348"
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                ]
            },
            {
                "name": "Refractive index",
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                    {
                        "value": "1.7336"
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "methods": [
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                "name": "VASP"
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        "name": "Hydrazinium Lead Fluoride"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.364
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                    {
                        "value": 3.755
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 78.703
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                "units": "$^\\circ$"
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                        "value": 90.094
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                "name": "HOIP entry ID",
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                        "value": "0987"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Number of each atom",
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                        "value": "['5', '2', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.0714, 0.5, 0.25]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.0693"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.7055"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "10.7748"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.7519"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "preparation": [
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
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            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.576
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.646
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                "units": "$\\AA$"
            },
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 3.668
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                "name": "Unit cell volume",
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                    {
                        "value": 82.591
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 67.06
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 109.087
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 99.874
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                        "relativePath": "0988.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0988"
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                        "value": "NH4"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                        "value": "3.0197"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.6313"
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                "name": "Dielectric constant (total)",
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                        "value": "11.6509"
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                "name": "Refractive index",
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                        "value": "1.7377"
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 3.607
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.486
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 4.739
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                        "value": 81.274
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 97.552
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 112.541
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 69.79
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 5.766
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "0989"
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                "name": "Khazana ID",
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                        "value": "2839"
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "NH4"
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                "name": "Number of atom types",
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                        "value": "4"
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                "name": "Total number of atoms",
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                        "value": "['4', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                "name": "K point for CBM",
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                        "value": "3.0744"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.4592"
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                "name": "Dielectric constant (total)",
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                        "value": "12.5336"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.852
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                "name": "Lattice parameter (b)",
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                        "value": 5.704
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                "name": "Lattice parameter (c)",
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                        "value": 5.328
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                "name": "Unit cell volume",
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                        "value": 86.763
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                        "value": 87.624
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "0990"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.4375, 0.4286, 0.2857]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "2.8817"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "3.9588"
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                "name": "Dielectric constant (total)",
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                        "value": "6.8405"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                        "value": 5.13
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.081"
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                "name": "Dielectric constant (total)",
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                        "value": "5.9787"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.224
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.651
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                "name": "Lattice parameter (c)",
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                        "value": 5.028
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                        "value": 97.247
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                "name": "Cell angle ($\\beta$)",
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                        "value": 94.906
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 98.213
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                "name": "Number of atom types",
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                    {
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                        "value": 5.025
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                "name": "Lattice parameter (b)",
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                        "value": 5.28
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 80.492
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                        "value": 84.238
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                        "value": "[0, 0.1, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.3397"
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                "name": "Dielectric constant (total)",
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                        "value": "7.1489"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.199
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                "name": "Lattice parameter (c)",
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                        "value": 84.196
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                "name": "Number of atom types",
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                "name": "Lattice parameter (b)",
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                        "value": 3.919
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                        "value": 85.775
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.0297"
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                "name": "Dielectric constant (total)",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Refractive index",
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                        "value": 5.518
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 4.621
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                "name": "Lattice parameter (c)",
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                        "value": 81.718
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                "name": "HOIP entry ID",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Lattice parameter (b)",
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                "name": "Dielectric constant (ionic)",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.3822"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 6.028
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                "name": "Lattice parameter (c)",
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                        "value": 78.561
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.1766"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.0111"
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                "name": "Dielectric constant (total)",
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                        "value": "9.1878"
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                "name": "Refractive index",
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                        "value": "1.7823"
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                "name": "ENCUT",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "P1"
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                        "value": 3.538
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                        "value": 87.261
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                        "value": 87.963
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "C3H5N2"
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                "name": "Number of atom types",
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                        "value": "['3', '5', '2', '1', '3']"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.869"
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.589
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 3.556
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.131
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                "name": "Unit cell volume",
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                        "value": 132.259
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 92.241
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                "name": "Cell angle ($\\beta$)",
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                        "value": 88.22
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Dielectric constant (ionic)",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                        "value": 5.809
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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            {
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.3549"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 4.239
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                        "value": 93.537
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                "name": "Organic cation chemical formula",
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 4.329
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                        "value": 96.994
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                "name": "Crystal system",
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                        "value": 10.412
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                        "value": 195.546
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                "units": "$^\\circ$"
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                        "value": 85.245
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 90.42
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                "name": "Density",
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                "units": "g/cm$^3$"
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                        "relativePath": "1019.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.4375, -0.15, 0.125]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.4139"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "11.3099"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "14.7238"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8477"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                    {
                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.807
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            {
                "name": "Lattice parameter (b)",
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                        "value": 4.411
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.951
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 85.964
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 85.279
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 78.58
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                        "relativePath": "1020.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1020"
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                "scalars": [
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                        "value": "2870"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Pb', 'Cl']"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.2778, 0.5]"
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            {
                "name": "K point for CBM",
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                    {
                        "value": "[0.4286, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3846"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "8.1246"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "11.5092"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8397"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.688
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.124
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.441
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 194.944
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.331
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 89.905
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 90.302
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                        "relativePath": "1021.cif"
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                "name": "HOIP entry ID",
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[-0.375, 0.15, 0.1429]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.5613"
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                "name": "Dielectric constant (total)",
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                        "value": "9.9339"
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                "name": "Refractive index",
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                        "value": "1.8365"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.536
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 90.179
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                "name": "Cell angle ($\\beta$)",
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                        "value": 89.526
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                "name": "Cell angle ($\\gamma$)",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 9.382
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                        "value": 4.488
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                        "value": 89.525
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                        "value": 97.972
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                "units": "$^\\circ$"
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                        "value": 119.407
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                "units": "g/cm$^3$"
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                        "relativePath": "1023.cif"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.25, 0, 0.3571]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.1261"
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                "name": "Dielectric constant (total)",
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                        "value": "13.4501"
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            {
                "name": "Refractive index",
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                        "value": "1.8232"
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                    "name": "PAW"
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.828
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                "name": "Lattice parameter (b)",
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                        "value": 5.799
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                "name": "Lattice parameter (c)",
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                        "value": 73.679
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.431
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 86.231
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0]"
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                        "value": "[0.3571, 0.2143, 0.5]"
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                        "value": "3.132"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "7.1826"
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                "name": "Dielectric constant (total)",
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                        "value": "10.3147"
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                "name": "Refractive index",
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                    {
                        "value": "1.7698"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.742
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                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 5.739
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.408
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 234.849
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 102.675
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.72
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 89.719
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
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                        "value": "1025"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "7.9974"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Lattice parameter (a)",
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                        "value": 5.785
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                "name": "Lattice parameter (b)",
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                        "value": 5.783
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "HOIP entry ID",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.146
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                "name": "Lattice parameter (b)",
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                        "value": "12.3427"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 89.52
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                        "value": "6.8791"
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                        "value": "10.2843"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.294
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                "name": "Lattice parameter (c)",
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                        "value": 5.751
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                    "title": "H. Hu et al., Sci. Rep. 6, 33546 (2016)"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 7.024
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                        "value": 93.977
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                "name": "Number of atom types",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.7644"
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                "name": "Dielectric constant (total)",
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                        "value": "8.9617"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.004
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.92
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.572
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                "name": "Unit cell volume",
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                        "value": 251.599
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 73.679
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                "name": "Cell angle ($\\beta$)",
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                        "value": 77.242
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                "name": "Cell angle ($\\gamma$)",
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                        "relativePath": "1037.cif"
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                        "value": "1037"
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 5.934
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                        "value": 82.101
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                        "value": 84.169
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                "name": "K point for CBM",
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                        "value": "[0.4167, 0, 0.0833]"
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 79.343
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                        "value": "11.0041"
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                        "value": "14.1076"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.969
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                "name": "Lattice parameter (b)",
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                        "value": 4.523
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                "name": "Lattice parameter (c)",
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                        "value": 7.003
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                "name": "Unit cell volume",
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                        "value": 70.326
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                        "value": 80.327
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                        "value": 4.581
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.9966"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.9136"
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                "name": "Dielectric constant (total)",
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                        "value": "12.2858"
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                "name": "Refractive index",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.162
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                "name": "Lattice parameter (c)",
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                        "value": 8.761
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                        "value": 83.495
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.528
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                "name": "Lattice parameter (c)",
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                        "value": 7.304
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 98.852
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.884
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                "name": "Lattice parameter (b)",
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                        "value": 5.885
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                        "value": 5.883
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                        "value": 4.097
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                        "value": "[0.5, -0.2778, 0.1667]"
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                "name": "K point for CBM",
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                        "value": "[0.4286, 0, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6036"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.0916"
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                "name": "Dielectric constant (total)",
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                        "value": "12.6951"
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                "name": "Refractive index",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.3571]"
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                        "value": "3.6059"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.2057"
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                "name": "Dielectric constant (total)",
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                        "value": "11.8116"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.579
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                "name": "Lattice parameter (b)",
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                        "value": 4.185
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                "name": "Lattice parameter (c)",
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                        "value": 81.333
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 4.254
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                "name": "Lattice parameter (c)",
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                        "value": 5.606
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                "name": "Unit cell volume",
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                "name": "Space group symbol",
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5775"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.7414"
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                "name": "Dielectric constant (total)",
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                        "value": "11.319"
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            {
                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "14.4145"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 5.817
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                        "value": 89.967
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                        "value": 101.87
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.687
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.116
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 5.702
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                "name": "Unit cell volume",
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                        "value": 101.057
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 99.153
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.114
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                "name": "Lattice parameter (b)",
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                        "value": 6.249
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                "name": "Lattice parameter (c)",
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                        "value": 6.253
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                        "value": 90.087
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                        "value": 91.07
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                        "value": 89.591
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                        "value": 21.0
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                "name": "HOIP entry ID",
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                        "value": "1079"
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                "scalars": [
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
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                "name": "Dielectric constant (electronic)",
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            {
                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "8.0795"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "[0.4737, 0.4737, 0.4737]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "3.7482"
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                        "value": "6.9855"
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                "name": "Refractive index",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.64
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                "name": "Lattice parameter (b)",
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                        "value": 5.014
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                "name": "Lattice parameter (c)",
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                        "value": 90.223
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 5.801
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.577
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                "name": "Lattice parameter (c)",
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                        "value": 5.705
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.1
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 5.564
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                "name": "ENCUT",
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                "name": "K point for CBM",
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                        "value": "[0.4211, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2653"
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.4361"
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                "name": "Dielectric constant (total)",
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                        "value": "13.7014"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 6.055
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                "name": "Lattice parameter (c)",
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                        "value": 95.904
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                        "relativePath": "1097.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1097"
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                        "value": "2947"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.4167, -0.4167, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.4451"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.8279"
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            {
                "name": "Dielectric constant (total)",
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                        "value": "11.273"
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                "name": "Refractive index",
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                    {
                        "value": "1.8561"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
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                    {
                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.872
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.245
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.111
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                "name": "Unit cell volume",
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                        "value": 220.523
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 91.942
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 80.028
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 89.025
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                        "value": 18.0
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 7.702
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.457
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                "name": "Lattice parameter (c)",
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                        "value": 5.743
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                        "value": 225.287
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                        "value": 94.337
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.793
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.886
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                "units": "g/cm$^3$"
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                        "relativePath": "1100.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1100"
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                        "value": "2950"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[-0.25, 0.0556, 0.3571]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.2917"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "15.3879"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.6797"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8143"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "category": "system.chemical",
        "chemicalFormula": "H10PbC3NCl3",
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 5.741
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.455
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                "name": "Lattice parameter (c)",
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                        "value": 8.869
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                "name": "Unit cell volume",
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                        "value": 225.065
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 93.903
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.095
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 85.677
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                "units": "g/cm$^3$"
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                    {
                        "relativePath": "1101.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1101"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2951"
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                "name": "Material class",
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
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                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "(CH3)3NH"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Pb', 'Cl']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, -0.0556, 0.25]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.2929"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "14.7884"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "18.0814"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8146"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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        "category": "system.chemical",
        "chemicalFormula": "H10PbC3NCl3",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.742
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.449
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.876
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 225.012
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 93.987
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.23
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 85.742
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "relativePath": "1102.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.2857, 0, 0.125]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.2928"
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.542"
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                "name": "Dielectric constant (total)",
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                        "value": "14.8348"
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                "name": "Refractive index",
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                        "value": "1.8146"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.302
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                "name": "Lattice parameter (b)",
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                        "value": 4.624
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                "name": "Lattice parameter (c)",
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                        "value": 7.869
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                "name": "Unit cell volume",
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                        "value": 220.809
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.638
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 93.363
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 18.0
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                    "name": "PAW"
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            }
        ],
        "category": "system.chemical",
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        "methods": [
            {
                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.021
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.874
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                "name": "Lattice parameter (c)",
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                "name": "K point for CBM",
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                "name": "Space group symbol",
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                        "value": 5.95
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                        "value": "[-0.375, -0.1818, 0.4286]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.0455, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.091
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                        "value": 90.376
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                        "value": 4.28
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.4265"
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                "name": "Refractive index",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 4.572
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                "name": "Number of atom types",
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                        "value": "5"
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                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0, 0.0625, 0]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7587"
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                "name": "Dielectric constant (ionic)",
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                        "value": "14.8842"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "18.643"
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                "name": "Refractive index",
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                        "value": "1.9387"
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                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.581
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                "name": "Lattice parameter (b)",
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                        "value": 4.581
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                        "value": 83.673
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                        "value": 99.865
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                        "relativePath": "1133.cif"
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                        "value": "CH3CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['2', '8', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.375, -0.3333, 0.2857]"
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                "name": "K point for CBM",
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                        "value": "[-0.125, 0, 0.4286]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6557"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "5.888"
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                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "9.5437"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.912"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.082
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.105
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.291
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                "name": "Unit cell volume",
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                        "value": 260.048
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                        "value": 74.612
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                    {
                        "value": 85.68
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1134"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.062
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                "name": "Lattice parameter (c)",
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                        "value": 7.479
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                "name": "Unit cell volume",
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                        "value": 80.765
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                "name": "ENCUT",
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                        "value": 6.087
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                "scalars": [
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                        "value": "[0.4211, 0.4211, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5693"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.493"
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                "name": "Dielectric constant (total)",
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                        "value": "9.0623"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.387
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                "name": "Lattice parameter (b)",
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                        "value": 6.393
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                "name": "Lattice parameter (c)",
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                        "value": 4.462
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                "name": "Lattice parameter (c)",
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                "scalars": [
                    {
                        "value": "['3', '10', '1', '1', '3']"
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                ]
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.2, -0.2222, 0.4]"
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            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.4, 0, 0]"
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                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.2626"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.4071"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "7.6697"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8063"
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                ]
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "details": {
                    "name": "PAW"
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        "methods": [
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                "name": "VASP"
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        "name": "Propylammonium Lead Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 7.394
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                "name": "Lattice parameter (b)",
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                        "value": 4.389
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 10.104
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                "name": "Unit cell volume",
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                        "value": 254.3
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 108.023
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                "name": "Cell angle ($\\beta$)",
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                        "value": 123.897
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "relativePath": "1141.cif"
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                "name": "HOIP entry ID",
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                        "value": "2991"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
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                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.0833, 0.15, 0.4]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3333, 0, 0.1]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.47"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "5.5012"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "8.9712"
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                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.8628"
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            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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        "category": "system.chemical",
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        "methods": [
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                "name": "VASP"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 11.414
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.403
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.234
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 252.679
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                "units": "$\\AA^3$"
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.861
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 58.901
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 108.794
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.332
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                "units": "g/cm$^3$"
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                        "relativePath": "1142.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1142"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "2992"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                "name": "Atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[-0.3333, 0, 0.1875]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.0556, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.5902"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.3098"
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                "name": "Dielectric constant (total)",
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                        "value": "9.9"
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                "name": "Refractive index",
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                        "value": "1.8948"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                    {
                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.06
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.578
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.457
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            {
                "name": "Unit cell volume",
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                        "value": 263.93
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 95.717
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 116.653
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 71.38
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                        "relativePath": "1143.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1143"
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                "name": "Khazana ID",
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                "name": "Material class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[-0.2, 0.2222, 0.4167]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.5522"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": " k-spacing_bandgap",
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.026
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                "name": "Lattice parameter (c)",
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                        "value": 9.798
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                "name": "Unit cell volume",
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                        "value": 254.754
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                "name": "Cell angle ($\\beta$)",
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                        "value": 123.409
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                "name": "HOIP entry ID",
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                        "value": "CH3CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.3571, 0.3571, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.6819"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "5.6291"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "9.311"
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                "name": "Refractive index",
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                        "value": "1.9188"
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 6.175
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                        "value": 101.572
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                "name": "Number of atom types",
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.3732"
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                "name": "Dielectric constant (total)",
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                        "value": "10.9123"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.248
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.153
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 7.723
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                "name": "Unit cell volume",
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                        "value": 279.814
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                        "value": 74.581
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 78.103
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 84.462
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                "name": "HOIP entry ID",
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                        "value": "CH3CH2CH2CH2NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "9.6544"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.333
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 7.365
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                "name": "Lattice parameter (c)",
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                        "value": 6.254
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                "name": "Unit cell volume",
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                        "value": 272.106
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                        "value": 81.657
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 94.291
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 21.0
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.4268"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                        "value": 6.122
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.2661"
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                "name": "Dielectric constant (total)",
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "8.8294"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": 6.143
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                "name": "Lattice parameter (b)",
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                        "value": 6.349
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                "name": "Lattice parameter (c)",
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                        "value": 87.524
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                        "value": 94.334
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 6.288
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                        "value": 6.234
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                        "value": 80.078
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                        "value": 84.966
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                "name": "Dielectric constant (total)",
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                        "value": 4.461
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "7.636"
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                "name": "Refractive index",
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                        "value": 94.896
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                "name": "Number of atom types",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.062
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.428
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                "name": "Lattice parameter (c)",
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                        "value": 8.373
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                "name": "Unit cell volume",
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                "name": "Cell angle ($\\beta$)",
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                        "value": 86.775
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 15.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.28
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                "name": "Lattice parameter (b)",
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                        "value": 6.206
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                        "value": 88.519
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                "name": "Cell angle ($\\beta$)",
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                        "value": 98.858
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                "reference": {
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                "name": "Refractive index",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 5.996
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                        "value": 4.338
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                "name": "Lattice parameter (c)",
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                        "value": 9.192
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                "name": "Unit cell volume",
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                        "value": 210.011
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                        "value": 117.953
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                "units": "$^\\circ$"
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                        "value": 84.012
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.8
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.787
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
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                        "relativePath": "1173.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1173"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
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                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.1, 0.3333]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "3.978"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "8.6556"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "12.6335"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9945"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.666
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.639
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.637
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 207.896
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 52.559
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 99.321
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                    {
                        "value": 105.396
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.826
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "1174.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1174"
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                "name": "Khazana ID",
                "scalars": [
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                        "value": "3024"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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            },
            {
                "reference": {
                    "title": "T.D.Huan et al., Phys. Rev. B 93,094105(2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                    {
                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
                        "value": "['C', 'H', 'N', 'Pb', 'Br']"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.0664"
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            {
                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "10.4003"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "14.4667"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0165"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "category": "system.chemical",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.154
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.15
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.148
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 228.12
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 96.937
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 96.083
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
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                        "value": 95.883
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 3.691
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                        "relativePath": "1175.cif"
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                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1175"
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                "name": "Khazana ID",
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                        "value": "3025"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '3', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3547"
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                "name": "Dielectric constant (ionic)",
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                        "value": "18.9528"
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                "name": "Dielectric constant (total)",
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                        "value": "23.3075"
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                "name": "Refractive index",
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                        "value": "2.0868"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.106
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.108
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.124
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                "name": "Unit cell volume",
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                        "value": 226.734
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 87.167
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 93.748
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 85.14
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                        "value": 14.0
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                "name": "Charge of unit cell",
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                        "value": 3.713
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                        "relativePath": "1176.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1176"
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                "name": "Khazana ID",
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                        "value": "3026"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
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                    {
                        "value": "C(NH2)3"
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                "name": "Number of atom types",
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                "name": "Total number of atoms",
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                "name": "Number of each atom",
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                        "value": "['1', '6', '3', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.3688"
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                "name": "Dielectric constant (ionic)",
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                        "value": "26.1984"
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            {
                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
            }
        ],
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "H6PbC(BrN)3",
        "methods": [
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                "name": "VASP"
            }
        ],
        "name": "Guanidinium Lead Bromide"
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
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                    {
                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 9.453
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.259
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.227
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 217.932
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 76.836
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 96.503
                    }
                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 116.769
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                "units": "$^\\circ$"
            },
            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 14.0
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                ]
            },
            {
                "name": "Charge of unit cell",
                "scalars": [
                    {
                        "value": 0.0
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            {
                "name": "Density",
                "scalars": [
                    {
                        "value": 3.863
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "1177.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1177"
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                ]
            },
            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "3027"
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            },
            {
                "name": "Material class",
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                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            },
            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "C(NH2)3"
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                ]
            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "14"
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            },
            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['C', 'H', 'N', 'Pb', 'Br']"
                    }
                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['1', '6', '3', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[-0.375, -0.0909, 0.1429]"
                    }
                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0, 0.0455, 0.5]"
                    }
                ]
            },
            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "3.9655"
                    }
                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "7.2381"
                    }
                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "11.2036"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "1.9914"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "H6PbC(BrN)3",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Guanidinium Lead Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 5.714
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 6.185
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.938
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 197.305
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 97.814
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 76.036
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                ],
                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 80.36
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
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                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 4.048
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                ],
                "units": "g/cm$^3$"
            },
            {
                "name": "Input file",
                "files": [
                    {
                        "relativePath": "1178.cif"
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                ]
            },
            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1178"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "3028"
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            {
                "name": "Material class",
                "scalars": [
                    {
                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                ]
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            {
                "name": "Geometry class",
                "scalars": [
                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            },
            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
                "scalars": [
                    {
                        "value": "10"
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            {
                "name": "Atom types",
                "scalars": [
                    {
                        "value": "['H', 'N', 'O', 'Pb', 'Br']"
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                ]
            },
            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
                    }
                ]
            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.3333, 0.3571]"
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                ]
            },
            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.0714, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
                "scalars": [
                    {
                        "value": "4.203"
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                ]
            },
            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.6383"
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                ]
            },
            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "14.8413"
                    }
                ]
            },
            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0501"
                    }
                ]
            },
            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "H4PbBr3NO",
        "methods": [
            {
                "name": "VASP"
            }
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        "name": "Hydroxylammonium Lead Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                ]
            },
            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
                    }
                ]
            },
            {
                "name": "Lattice parameter (a)",
                "scalars": [
                    {
                        "value": 6.056
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.459
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                ],
                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 7.495
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                "units": "$\\AA$"
            },
            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 193.022
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                ],
                "units": "$\\AA^3$"
            },
            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 107.055
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                "units": "$^\\circ$"
            },
            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 86.231
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
                "scalars": [
                    {
                        "value": 92.074
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                "units": "$^\\circ$"
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            {
                "name": "Number of atoms in unit cell",
                "scalars": [
                    {
                        "value": 10.0
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            {
                "name": "Charge of unit cell",
                "scalars": [
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                        "value": 0.0
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                "name": "Density",
                "scalars": [
                    {
                        "value": 4.138
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                "units": "g/cm$^3$"
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                "name": "Input file",
                "files": [
                    {
                        "relativePath": "1179.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1179"
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                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "3029"
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                "name": "Material class",
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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            {
                "name": "Total number of atoms",
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                        "value": "10"
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                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Pb', 'Br']"
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            {
                "name": "Number of each atom",
                "scalars": [
                    {
                        "value": "['4', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, -0.2778, 0.1667]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.3889, 0.3333]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.2582"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "10.5988"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "14.857"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0635"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
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            }
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            {
                "name": "VASP"
            }
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    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 7.488
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.494
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 6.032
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
                    {
                        "value": 192.955
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                "units": "$\\AA^3$"
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            {
                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 90.358
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 93.436
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\gamma$)",
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                        "value": 72.243
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                "name": "Number of atoms in unit cell",
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                        "value": 10.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.139
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                "units": "g/cm$^3$"
            },
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                "name": "Input file",
                "files": [
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                        "relativePath": "1180.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
                    {
                        "value": "1180"
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            {
                "name": "Khazana ID",
                "scalars": [
                    {
                        "value": "3030"
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                "name": "Material class",
                "scalars": [
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                        "value": "Hybrid organic-inorganic perovskite ( MC_ino )"
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            {
                "name": "Geometry class",
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                    {
                        "value": "Bulk crystalline materials ( GC_cry )"
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                ]
            },
            {
                "reference": {
                    "title": "G.Kieslich et al., Chem. Sci. 6, 3430 (2015)"
                },
                "name": "Organic cation chemical formula",
                "scalars": [
                    {
                        "value": "OHNH3"
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            {
                "name": "Number of atom types",
                "scalars": [
                    {
                        "value": "5"
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            },
            {
                "name": "Total number of atoms",
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                    {
                        "value": "10"
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            {
                "name": "Atom types",
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                    {
                        "value": "['H', 'N', 'O', 'Pb', 'Br']"
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            },
            {
                "name": "Number of each atom",
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                    {
                        "value": "['4', '1', '1', '3']"
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            },
            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.1, 0.2778, 0.5]"
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            {
                "name": "K point for CBM",
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                        "value": "[-0.4, 0, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.2456"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "9.4072"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "13.6528"
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            {
                "name": "Refractive index",
                "scalars": [
                    {
                        "value": "2.0605"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
                },
                "units": "eV"
            },
            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
                },
                "units": "/Angstrom"
            },
            {
                "name": " k-spacing_bandgap",
                "scalars": {
                    "value": "0.15"
                },
                "units": "/Angstrom"
            }
        ],
        "preparation": [
            {
                "name": "Pseudopotential",
                "details": {
                    "name": "PAW"
                }
            }
        ],
        "category": "system.chemical",
        "chemicalFormula": "H4PbBr3NO",
        "methods": [
            {
                "name": "VASP"
            }
        ],
        "name": "Hydroxylammonium Lead Bromide"
    },
    {
        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
            }
        ],
        "names": [],
        "properties": [
            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
                    }
                ]
            },
            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                ]
            },
            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.039
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.381
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.536
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.0556, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0]"
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                        "value": "4.2585"
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.524"
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                "name": "Dielectric constant (total)",
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                        "value": "17.7824"
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                "name": "Refractive index",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                        "value": "Triclinic"
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                        "value": 4.393
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                        "value": 75.65
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, -0.0556, 0.3571]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.2371"
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                "name": "Dielectric constant (total)",
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                        "value": "13.4491"
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                "name": "Refractive index",
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                        "value": "2.0523"
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                "name": "ENCUT",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.007
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                "name": "Lattice parameter (b)",
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                        "value": 4.51
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                "name": "Lattice parameter (c)",
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                        "value": 7.28
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                "name": "Unit cell volume",
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                        "value": 188.838
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 106.528
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.464
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                "name": "Cell angle ($\\gamma$)",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                        "value": 4.382
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                "name": "ENCUT",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.087
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.4474, 0.4474, 0.4474]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.7301"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.093
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                        "value": 88.436
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 99.198
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 93.195
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                "name": "HOIP entry ID",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.4474]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.7602"
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                "name": "Dielectric constant (total)",
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                        "value": "17.0725"
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 5.963
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.353
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 5.996
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            {
                "name": "Unit cell volume",
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                        "value": 213.929
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                "name": "Cell angle ($\\alpha$)",
                "scalars": [
                    {
                        "value": 101.111
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 98.186
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 74.649
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                "name": "K point for VBM",
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                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
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                "name": "Lattice parameter (b)",
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                        "value": 6.421
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                "name": "Lattice parameter (c)",
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                        "value": 6.389
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                "name": "Unit cell volume",
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                        "value": 263.618
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                        "value": 90.09
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                "name": "Cell angle ($\\beta$)",
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                        "value": 90.592
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "Crystal system",
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                        "value": 264.511
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                "units": "g/cm$^3$"
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                "name": "Input file",
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                    {
                        "relativePath": "1189.cif"
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                "name": "HOIP entry ID",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Number of atom types",
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                        "value": "['4', '12', '1', '1', '3']"
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                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "Dielectric constant (electronic)",
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                        "value": "3.8978"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "8.0873"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "11.9851"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9743"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        ],
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.955
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                        "value": 4.997
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                "name": "Lattice parameter (c)",
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                        "value": 8.034
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                        "value": 91.272
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                        "value": 89.941
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                "units": "$^\\circ$"
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                        "value": 85.344
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                    {
                        "relativePath": "1190.cif"
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            {
                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1190"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Number of atom types",
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                "name": "Number of each atom",
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                    {
                        "value": "['4', '12', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.4167, 0.4375, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.3538"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.4727"
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            {
                "name": "Dielectric constant (total)",
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                    {
                        "value": "7.8265"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.8313"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                    "name": "PAW"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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            {
                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                    {
                        "value": 6.099
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
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                    {
                        "value": 5.871
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 6.015
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 214.427
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 94.317
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 87.088
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 88.836
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                        "value": 3.717
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                    {
                        "relativePath": "1191.cif"
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                "name": "HOIP entry ID",
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                    {
                        "value": "1191"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                        "value": "NH2NH3"
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                "name": "Number of atom types",
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                        "value": "['5', '2', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.2183"
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                        "value": "13.3646"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 4.197
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                "name": "Lattice parameter (b)",
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                        "value": 6.22
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                "name": "Lattice parameter (c)",
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                        "value": 7.9
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                "name": "Unit cell volume",
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                        "value": 196.327
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 93.386
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                "name": "Cell angle ($\\beta$)",
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                        "value": 107.483
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                        "value": 11.0
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                "name": "HOIP entry ID",
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                        "value": "1192"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Lattice parameter (b)",
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                        "value": 5.888
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                "name": "Lattice parameter (c)",
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                        "value": 6.021
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                "name": "Unit cell volume",
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                "name": "Number of atoms in unit cell",
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                "name": "Charge of unit cell",
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                "name": "K point for CBM",
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                        "value": "[-0.2, -0.1429, 0.35]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.3878"
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                        "value": "17.7084"
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                "name": "Refractive index",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 5.864
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                "name": "Dielectric constant (ionic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 5.994
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                        "value": 83.417
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                        "value": 83.782
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                "name": "K point for CBM",
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                        "value": "[0, -0.4286, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.0878"
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                "name": "Dielectric constant (ionic)",
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                        "value": "9.5469"
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                "name": "Dielectric constant (total)",
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                        "value": "13.6347"
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                "name": "Refractive index",
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.5936"
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                "name": "Dielectric constant (total)",
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                        "value": "17.6103"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": "VASP"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.151
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.301
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                "name": "Lattice parameter (c)",
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                        "value": 6.498
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                "name": "Unit cell volume",
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                        "value": 248.826
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 90.001
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                "name": "Cell angle ($\\beta$)",
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                        "value": 90.343
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 98.888
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                "name": "Lattice parameter (b)",
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                        "value": 6.254
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.0963"
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                "name": "Dielectric constant (ionic)",
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                        "value": "20.3801"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "24.4764"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.0239"
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                "name": "ENCUT",
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.38
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "K point for VBM",
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                        "value": "[0.3947, 0.5, 0.3947]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.4211, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7866"
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                "name": "Dielectric constant (ionic)",
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                        "value": "13.0893"
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                "name": "Dielectric constant (total)",
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                        "value": "16.8759"
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            {
                "name": "Refractive index",
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                    {
                        "value": "1.9459"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.175
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.436
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.328
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                "name": "Unit cell volume",
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                        "value": 248.394
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                        "value": 91.552
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                        "value": 81.17
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.632
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                "name": "Lattice parameter (b)",
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                        "value": 7.965
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                "name": "Lattice parameter (c)",
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                        "value": 7.434
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                "name": "Unit cell volume",
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                        "value": 256.595
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                        "value": 74.825
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Lattice parameter (b)",
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                "name": "K point for CBM",
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                        "value": "[0.4167, 0, 0.375]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.7338"
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.3836"
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                "name": "Dielectric constant (total)",
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                        "value": "15.1174"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 94.214
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.122
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                        "value": 89.521
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                "name": "Lattice parameter (b)",
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                        "value": 6.226
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                "name": "Lattice parameter (c)",
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                        "value": 6.134
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                        "value": 90.036
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.1807"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 4.452
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                        "value": 90.349
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                "name": "Lattice parameter (b)",
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                        "value": 4.688
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                "name": "Lattice parameter (c)",
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                "name": "Lattice parameter (b)",
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                "name": "Dielectric constant (ionic)",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "62.7813"
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                "name": "Dielectric constant (total)",
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                        "value": "67.1123"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.269
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                "name": "Lattice parameter (c)",
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                        "value": 93.958
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "name": "Crystal system",
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                        "value": 6.155
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.306
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                "name": "Lattice parameter (c)",
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                        "value": 9.011
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                "name": "Unit cell volume",
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                        "value": 235.27
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                        "value": 93.671
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                "name": "Cell angle ($\\beta$)",
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                        "value": 92.395
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.458
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                        "value": 88.711
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
                    "title": "B.Saparov et al., Chem. Rev. 116, 4558 (2016)"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 4.739
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                        "value": 98.551
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "4.4654"
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                "name": "Dielectric constant (total)",
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                        "value": "8.6717"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.497
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                "name": "Lattice parameter (b)",
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                        "value": 6.588
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                "name": "Lattice parameter (c)",
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                        "value": 7.434
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                "name": "Unit cell volume",
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                        "value": 308.552
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 76.51
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 85.952
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.464
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                "name": "Refractive index",
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                "name": "Crystal system",
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                        "value": "[-0.3333, 0.3333, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.3877"
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                "name": "Dielectric constant (total)",
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                        "value": "9.6121"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                        "value": 6.578
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                        "value": 97.025
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                        "value": 83.979
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                "name": "Number of atom types",
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                "name": "Dielectric constant (ionic)",
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                        "value": "14.7503"
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                "name": "Dielectric constant (total)",
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                        "value": "19.5107"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.719
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.752
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                "name": "Lattice parameter (c)",
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                        "value": 6.72
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                "name": "Unit cell volume",
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                        "value": 80.155
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 89.584
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                        "value": 6.555
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Lattice parameter (b)",
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                        "value": 83.052
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                "name": "HOIP entry ID",
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                "reference": {
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                "scalars": [
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                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.2895]"
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                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.8513"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "20.0569"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "24.9083"
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            {
                "name": "Refractive index",
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                        "value": "2.2026"
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            {
                "name": "ENCUT",
                "scalars": {
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.415
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                "name": "Lattice parameter (b)",
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                        "value": 4.699
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                "name": "Lattice parameter (c)",
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                        "value": 8.074
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                        "value": 75.508
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                    {
                        "value": 86.81
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                        "value": 76.055
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1247"
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                        "value": "3097"
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                "name": "Material class",
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                "name": "Geometry class",
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
                "scalars": [
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                        "value": "CH3CH2CH2NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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            {
                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.2, 0.2222, 0.2]"
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                "name": "K point for CBM",
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                        "value": "[0.4, 0, 0.4]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "3.9949"
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            {
                "name": "Dielectric constant (ionic)",
                "scalars": [
                    {
                        "value": "4.8029"
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                "name": "Dielectric constant (total)",
                "scalars": [
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                        "value": "8.7978"
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            {
                "name": "Refractive index",
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                        "value": "1.9987"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
                "scalars": {
                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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                "name": "VASP"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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            {
                "name": "Space group number",
                "scalars": [
                    {
                        "value": 1
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                "name": "Crystal system",
                "scalars": [
                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.821
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.973
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.822
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                "name": "Unit cell volume",
                "scalars": [
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                        "value": 296.555
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            {
                "name": "Cell angle ($\\alpha$)",
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                        "value": 82.926
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 121.383
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 115.179
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                "name": "Number of atoms in unit cell",
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                        "value": 18.0
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                "name": "Charge of unit cell",
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                "name": "HOIP entry ID",
                "scalars": [
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.0354"
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                        "value": "11.1271"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.78
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                "name": "Lattice parameter (b)",
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                        "value": 4.806
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                "name": "Lattice parameter (c)",
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                "name": "Unit cell volume",
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                        "value": 104.813
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                        "value": 123.002
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                "name": "HOIP entry ID",
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 4.943
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                "name": "Lattice parameter (c)",
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                "name": "K point for VBM",
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                        "value": "[0.25, -0.25, 0.0714]"
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.3126"
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                "name": "Dielectric constant (total)",
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                        "value": "11.4328"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 8.934
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                        "value": 4.94
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                        "value": 121.355
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "4.0943"
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                "name": "Dielectric constant (ionic)",
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                        "value": "6.7012"
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                "name": "Dielectric constant (total)",
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                        "value": "10.7955"
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            {
                "name": "Refractive index",
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                        "value": "2.0234"
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
                "scalars": [
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.374
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.423
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 10.524
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                "name": "Unit cell volume",
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                        "value": 302.94
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                        "value": 61.019
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                "name": "Cell angle ($\\beta$)",
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                        "value": 123.527
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.622
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                "name": "Lattice parameter (b)",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "5.6403"
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                "name": "Refractive index",
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.594
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                "name": "Lattice parameter (b)",
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                        "value": 5.426
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                "name": "Lattice parameter (c)",
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                        "value": 8.572
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                "name": "Unit cell volume",
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                        "value": 79.635
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                        "value": 6.612
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.0244"
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                "name": "Dielectric constant (ionic)",
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                        "value": "24.4598"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                        "value": "[0.5, 0.0556, 0]"
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                        "value": "4.5026"
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                "name": "Dielectric constant (ionic)",
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                        "value": "7.798"
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                "name": "Dielectric constant (total)",
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                        "value": "12.3006"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 8.387
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                "name": "Lattice parameter (b)",
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                        "value": 4.771
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                "name": "Lattice parameter (c)",
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                        "value": 95.442
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                        "value": 6.59
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                        "value": 6.386
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                        "value": 90.708
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                        "value": "5"
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                        "value": "[0.5, 0, 0.5]"
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                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.7913"
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                "name": "Dielectric constant (ionic)",
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                        "value": "17.3252"
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                "name": "Dielectric constant (total)",
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                        "value": "22.1164"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 4.734
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                        "value": 84.945
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                        "value": "['1', '6', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.0833, 0, 0.4167]"
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                        "value": "[-0.4167, 0, 0.4167]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.5345"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "6.5375"
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                "name": "Dielectric constant (total)",
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                        "value": "11.072"
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            {
                "name": "Refractive index",
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                        "value": "2.1294"
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                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
        "properties": [
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 8.734
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.611
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                "units": "$\\AA$"
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                "name": "Lattice parameter (c)",
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                        "value": 6.444
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                "name": "Unit cell volume",
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                        "value": 257.762
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 86.879
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 95.752
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 91.386
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                "name": "Number of atoms in unit cell",
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                        "value": "1284"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                    {
                        "value": "CH3NH3"
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            {
                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "12"
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                "name": "Atom types",
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                    {
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                "name": "Number of each atom",
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                    {
                        "value": "['1', '6', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                        "value": "[0.5, 0.0556, 0]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.7736"
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "16.2396"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
                "scalars": {
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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            {
                "name": "Lattice parameter (a)",
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                    {
                        "value": 8.451
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                "units": "$\\AA$"
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            {
                "name": "Lattice parameter (b)",
                "scalars": [
                    {
                        "value": 4.794
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                "units": "$\\AA$"
            },
            {
                "name": "Lattice parameter (c)",
                "scalars": [
                    {
                        "value": 8.078
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
                "scalars": [
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                        "value": 252.652
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            {
                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 53.764
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                "units": "$^\\circ$"
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            {
                "name": "Cell angle ($\\beta$)",
                "scalars": [
                    {
                        "value": 100.055
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                "name": "Number of atoms in unit cell",
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                        "value": 12.0
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                "name": "Charge of unit cell",
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                "name": "Density",
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                        "value": 4.075
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1285"
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                        "value": "CH3NH3"
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                "name": "Number of atom types",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0, 0.5, 0]"
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                        "value": "4.9672"
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.6712"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.54
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                "name": "Lattice parameter (b)",
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                        "value": 6.526
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                "name": "Lattice parameter (c)",
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                        "value": 6.525
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                "name": "Unit cell volume",
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                        "value": 95.861
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                "name": "Cell angle ($\\beta$)",
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                        "value": 95.203
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                "name": "Number of each atom",
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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            {
                "name": "K point for CBM",
                "scalars": [
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                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.3404"
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                "name": "Dielectric constant (ionic)",
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                        "value": "33.013"
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                "name": "Dielectric constant (total)",
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                        "value": "38.3535"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 6.503
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                        "value": 93.073
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                "name": "HOIP entry ID",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.3425"
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                "name": "Dielectric constant (ionic)",
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                        "value": "57.53"
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                "name": "Dielectric constant (total)",
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                        "value": "62.8726"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "eV"
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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        "names": [],
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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            {
                "name": "Crystal system",
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                    {
                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 9.974
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.486
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                "name": "Lattice parameter (c)",
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                        "value": 6.655
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                "name": "Unit cell volume",
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                        "value": 259.167
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                        "value": 76.874
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                "name": "Cell angle ($\\beta$)",
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                        "value": 96.446
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                "scalars": [
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                        "value": "1288"
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                "name": "ENCUT",
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                "name": "Lattice parameter (b)",
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                        "value": 6.645
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                "name": "Lattice parameter (c)",
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                        "value": 6.475
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.2361"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Dielectric constant (ionic)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.498
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                "name": "Lattice parameter (b)",
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                        "value": 6.488
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                        "value": 85.572
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                "name": "Crystal system",
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                "name": "Lattice parameter (b)",
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                        "value": 6.364
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                "name": "Lattice parameter (c)",
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                        "value": 6.362
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                        "value": 92.69
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                        "value": 90.369
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                "name": "Refractive index",
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                "name": "Lattice parameter (b)",
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                        "value": 5.066
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                        "value": 90.301
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                        "value": 6.323
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                        "value": 6.655
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                "name": "K point for CBM",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.437
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                        "value": 82.836
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                        "value": 83.052
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1312"
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                        "value": "NH4"
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                "name": "Number of atom types",
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.3684]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "11.3636"
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                        "value": "16.1409"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 4.683
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                "units": "$\\AA$"
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 6.913
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 8.177
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                "units": "$\\AA$"
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            {
                "name": "Unit cell volume",
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                    {
                        "value": 234.096
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            {
                "name": "Cell angle ($\\alpha$)",
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                        "value": 70.859
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 74.133
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 72.603
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                "name": "Number of atoms in unit cell",
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                        "value": 9.0
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                        "value": "['4', '1', '1', '3']"
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                "name": "K point for VBM",
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                "name": "K point for CBM",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "VASP"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 6.6
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                "name": "Lattice parameter (b)",
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                        "value": 6.655
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                "name": "Lattice parameter (c)",
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                        "value": 6.783
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                "name": "Unit cell volume",
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                        "value": 295.607
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                        "value": 88.803
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                "name": "HOIP entry ID",
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                        "value": "1314"
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                "name": "Dielectric constant (ionic)",
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                        "value": "19.7503"
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                "name": "Dielectric constant (total)",
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                "name": "Refractive index",
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                "name": "VASP"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                        "value": 6.552
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                        "value": 90.192
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                "name": "K point for VBM",
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                        "value": "[0.4737, 0.4737, 0]"
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                "name": "K point for CBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "4.8314"
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                "name": "Dielectric constant (ionic)",
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                        "value": "12.4174"
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                "name": "Dielectric constant (total)",
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                        "value": "17.2488"
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                "name": "Refractive index",
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                "name": "ENCUT",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Crystal system",
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                        "value": 6.593
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                "name": "Lattice parameter (c)",
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                        "value": 6.721
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                        "value": 293.443
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                        "value": 94.379
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                "name": "Cell angle ($\\beta$)",
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                        "value": 87.726
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                        "value": 85.34
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1316"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "K point for VBM",
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                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (ionic)",
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                        "value": "19.0146"
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                "name": "Dielectric constant (total)",
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                        "value": "23.9938"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.694
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                "name": "Lattice parameter (b)",
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                        "value": 6.595
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                "name": "Lattice parameter (c)",
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                        "value": 6.687
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                "name": "Unit cell volume",
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                        "value": 293.059
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                "name": "Cell angle ($\\alpha$)",
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                        "value": 94.171
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                "name": "Cell angle ($\\beta$)",
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                        "value": 92.922
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                        "value": 94.439
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.745
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                "name": "Lattice parameter (b)",
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                        "value": 6.71
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                "name": "Lattice parameter (b)",
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                        "value": 6.586
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                        "value": 94.635
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                        "value": 93.072
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                "name": "Charge of unit cell",
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                "units": "g/cm$^3$"
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                        "relativePath": "1319.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1319"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "name": "Organic cation chemical formula",
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                "name": "Number of atom types",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
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            {
                "name": "K point for CBM",
                "scalars": [
                    {
                        "value": "[0.5, 0.5, 0.4211]"
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                "name": "Dielectric constant (electronic)",
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                        "value": "5.0297"
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                "name": "Dielectric constant (ionic)",
                "scalars": [
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                        "value": "24.6757"
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            {
                "name": "Dielectric constant (total)",
                "scalars": [
                    {
                        "value": "29.7054"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.2427"
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            {
                "name": "ENCUT",
                "scalars": {
                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                "units": "/Angstrom"
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        "references": [
            {
                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
                "scalars": [
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                        "value": "P1"
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            {
                "name": "Space group number",
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                        "value": 1
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.585
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                "name": "Lattice parameter (b)",
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                        "value": 6.801
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                "name": "Lattice parameter (c)",
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                        "value": 91.511
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                        "value": 82.867
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                        "relativePath": "1320.cif"
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                "name": "HOIP entry ID",
                "scalars": [
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                        "value": "1320"
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                        "value": "3170"
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                        "value": "Bulk crystalline materials ( GC_cry )"
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                "reference": {
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                "name": "Organic cation chemical formula",
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                    {
                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                        "value": "5"
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                "name": "Total number of atoms",
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                        "value": "18"
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                "name": "Number of each atom",
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                    {
                        "value": "['3', '10', '1', '1', '3']"
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            {
                "name": "K point for VBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "K point for CBM",
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                    {
                        "value": "[0.5, 0.5, 0.5]"
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                "name": "Dielectric constant (electronic)",
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                    {
                        "value": "4.8425"
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                "name": "Dielectric constant (ionic)",
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                    {
                        "value": "15.7537"
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                "name": "Dielectric constant (total)",
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                        "value": "20.5962"
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            {
                "name": "Refractive index",
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                    {
                        "value": "2.2006"
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            {
                "name": "ENCUT",
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                    "value": "400"
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                "units": "eV"
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            {
                "name": " k-spacing_relax",
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                    "value": "0.20"
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                "units": "/Angstrom"
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            {
                "name": " k-spacing_bandgap",
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                    "value": "0.15"
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                "units": "/Angstrom"
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                "name": "Pseudopotential",
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        "references": [
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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            {
                "name": "Space group symbol",
                "scalars": [
                    {
                        "value": "P1"
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                "name": "Space group number",
                "scalars": [
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                        "value": 1
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                "name": "Crystal system",
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                        "value": "Triclinic"
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                "name": "Lattice parameter (a)",
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                        "value": 4.923
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 8.308
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                "name": "Lattice parameter (c)",
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                    {
                        "value": 7.968
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                "name": "Unit cell volume",
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                        "value": 300.857
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                "name": "Cell angle ($\\alpha$)",
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                    {
                        "value": 104.278
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 73.186
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\gamma$)",
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                        "value": 88.821
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                "name": "HOIP entry ID",
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                        "value": "(CH3)3NH"
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                "name": "K point for VBM",
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                        "value": "5.7416"
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 9.297
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                "name": "Lattice parameter (b)",
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                        "value": 4.977
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                "name": "Lattice parameter (c)",
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                        "value": 6.505
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                "name": "Unit cell volume",
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                        "value": 95.34
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                        "value": "(CH3)3NH"
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                "name": "Number of atom types",
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                "name": "Refractive index",
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                "name": "ENCUT",
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                "name": "VASP"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Crystal system",
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                        "value": 6.517
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                "name": "Lattice parameter (b)",
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                "name": "Lattice parameter (c)",
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                        "value": 9.322
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                "name": "Unit cell volume",
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                "name": "Refractive index",
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                        "value": 4.919
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                        "value": 94.238
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                        "value": 84.854
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                "name": "Dielectric constant (ionic)",
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                        "value": "10.9681"
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                "name": "Refractive index",
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                        "value": "P1"
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 7.048
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.882
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                "name": "Lattice parameter (c)",
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                        "value": 8.785
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                "name": "Unit cell volume",
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                        "value": 291.664
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                        "value": 90.547
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                        "value": 94.496
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                        "value": 6.505
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                        "value": 6.876
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                ]
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                "name": "Dielectric constant (ionic)",
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                        "value": 6.565
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                "name": "K point for VBM",
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                "name": "Dielectric constant (electronic)",
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                "name": "Dielectric constant (ionic)",
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                "name": "Dielectric constant (total)",
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                        "value": "28.5547"
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                "name": "Refractive index",
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            {
                "name": "ENCUT",
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                "name": " k-spacing_relax",
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                "units": "/Angstrom"
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                "units": "/Angstrom"
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                "title": "C.Kim, T.D.Huan, S.Krishnan, R. Ramprasad"
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                "name": "Space group symbol",
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                "name": "Space group number",
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                "name": "Crystal system",
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                "name": "Lattice parameter (a)",
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                        "value": 6.532
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                "name": "Lattice parameter (b)",
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                    {
                        "value": 4.498
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                "name": "Lattice parameter (c)",
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                        "value": 9.708
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                "name": "Unit cell volume",
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                        "value": 87.327
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                "units": "$^\\circ$"
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                "name": "Cell angle ($\\beta$)",
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                    {
                        "value": 90.124
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                        "value": 80.159
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]