raw/materials_project/materials_project-part-115.jsonl

{"cif": "# generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.17472510\n_cell_length_b   4.17472489\n_cell_length_c   4.17472507\n_cell_angle_alpha   59.99999852\n_cell_angle_beta   60.00000018\n_cell_angle_gamma   60.00000303\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   InP\n_chemical_formula_sum   'In1 P1'\n_cell_volume   51.44801613\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  In  In0  1  -0.00000000  -0.00000000  0.00000000  1.0\n  P  P1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"In": 1.0, "P": 1.0}, "description": "", "elements": ["In", "P"], "formula": "InP", "identifiers": {"materials_project_id": "mp-20351"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.46640000000000015, "density": 4.705583128980038, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.3582735989880952, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 51.44801613145897}, "record_id": "mp-20351", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.174725103299528, "alpha": 59.999998519629216, "b": 4.174724893174411, "beta": 60.00000018462105, "c": 4.17472507, "gamma": 60.00000303290362, "matrix": [[3.615418, -0.0, 2.08736254], [1.205139, 3.40864864, 2.08736254], [-0.0, -0.0, 4.17472507]], "pbc": [true, true, true], "volume": 51.44801613145897}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "In", "properties": {}, "species": [{"element": "In", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.20513925, 0.85216216, 2.0873625375]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.91572259\n_cell_length_b   3.91572259\n_cell_length_c   3.91572259\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   InP\n_chemical_formula_sum   'In1 P1'\n_cell_volume   42.45420898\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  In  In0  1  0.00000000  0.00000000  0.00000000  1.0\n  P  P1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"In": 1.0, "P": 1.0}, "description": "", "elements": ["In", "P"], "formula": "InP", "identifiers": {"materials_project_id": "mp-20457"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.702447943795123, "energy_above_hull": 0.23532761999999963, "formation_energy_per_atom": -0.12294597898809556, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0012054, "volume": 42.454208984250236}, "record_id": "mp-20457", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9157225947597465, "alpha": 60.00000000000001, "b": 3.9157225947597465, "beta": 60.00000000000001, "c": 3.9157225947597465, "gamma": 60.00000000000001, "matrix": [[0.0, 2.768834, 2.768834], [2.768834, 0.0, 2.768834], [2.768834, 2.768834, 0.0]], "pbc": [true, true, true], "volume": 42.454208984250236}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "In", "properties": {"magmom": 0.0}, "species": [{"element": "In", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.768834, 2.768834, 2.768834]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.16810927\n_cell_length_b   4.16810927\n_cell_length_c   6.83999007\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99995598\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   InP\n_chemical_formula_sum   'In2 P2'\n_cell_volume   102.91163698\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  In  In0  1  0.00000000  0.00000000  0.00019625  1.0\n  In  In1  1  0.33333400  0.66666700  0.50019625  1.0\n  P  P2  1  0.00000000  0.00000000  0.37480475  1.0\n  P  P3  1  0.33333400  0.66666700  0.87480375  1.0\n", "composition": {"In": 2.0, "P": 2.0}, "description": "", "elements": ["In", "P"], "formula": "InP", "identifiers": {"materials_project_id": "mp-966800"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5137999999999998, "density": 4.704869611030001, "energy_above_hull": 0.00393371500000228, "formation_energy_per_atom": -0.3543398839880929, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 102.91163698144938}, "record_id": "mp-966800", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.168109266588783, "alpha": 90.0, "b": 4.168109266588783, "beta": 90.0, "c": 6.83999007, "gamma": 119.99995597825833, "matrix": [[2.08405602, -3.60968771, 0.0], [2.08405602, 3.60968771, -0.0], [0.0, -0.0, 6.83999007]], "pbc": [true, true, true], "volume": 102.91163698144938}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.00019625], "label": "In", "properties": {}, "species": [{"element": "In", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0013423480512374999]}, {"abc": [0.333334, 0.666667, 0.50019625], "label": "In", "properties": {}, "species": [{"element": "In", "occu": 1.0}], "xyz": [2.0840581040560195, 1.2032280334374301, 3.4213373830512372]}, {"abc": [0.0, 0.0, 0.37480475], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [0.0, 0.0, 2.5636607681888326]}, {"abc": [0.333334, 0.666667, 0.87480375], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.0840581040560195, 1.2032280334374301, 5.983648963198762]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_InP3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.47879812\n_cell_length_b   5.47879907\n_cell_length_c   5.47879875\n_cell_angle_alpha   86.10879043\n_cell_angle_beta   86.10878847\n_cell_angle_gamma   86.10879388\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   InP3\n_chemical_formula_sum   'In2 P6'\n_cell_volume   163.37011544\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  In  In0  1  0.27059977  0.27059977  0.27059977  1.0\n  In  In1  1  0.72940023  0.72940023  0.72940023  1.0\n  P  P2  1  0.79891024  0.24488149  0.79891024  1.0\n  P  P3  1  0.79891024  0.79891024  0.24488149  1.0\n  P  P4  1  0.24488149  0.79891024  0.79891024  1.0\n  P  P5  1  0.75511851  0.20108976  0.20108976  1.0\n  P  P6  1  0.20108976  0.75511851  0.20108976  1.0\n  P  P7  1  0.20108976  0.20108976  0.75511851  1.0\n", "composition": {"In": 2.0, "P": 6.0}, "description": "", "elements": ["In", "P"], "formula": "InP3", "identifiers": {"materials_project_id": "mp-20050"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.223039196974934, "energy_above_hull": 0.055239914761905595, "formation_energy_per_atom": -0.123896884732142, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 163.37011543707584}, "record_id": "mp-20050", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.478798119616272, "alpha": 86.1087904291616, "b": 5.478799065116968, "beta": 86.10878846912843, "c": 5.478798751853451, "gamma": 86.108793876638, "matrix": [[5.46838191, 0.03389019, 0.33597556], [0.31803566, 5.4592319, 0.33597556], [0.03569985, 0.0338902, 5.47857762]], "pbc": [true, true, true], "volume": 163.37011543707584}, "properties": {}, "sites": [{"abc": [0.27059977, 0.27059977, 0.27059977], "label": "In", "properties": {}, "species": [{"element": "In", "occu": 1.0}], "xyz": [1.5754636347649935, 1.4956082544611735, 1.66433166242239]}, {"abc": [0.72940023, 0.72940023, 0.72940023], "label": "In", "properties": {}, "species": [{"element": "In", "occu": 1.0}], "xyz": [4.246653785235007, 4.031404035538826, 4.486197077577611]}, {"abc": [0.79891024, 0.24488149, 0.79891024], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [4.475148326155156, 1.3910152895697248, 4.727580272262948]}, {"abc": [0.79891024, 0.79891024, 0.24488149], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [4.6315704820496935, 4.396810569943599, 1.8784308812137227]}, {"abc": [0.24488149, 0.79891024, 0.79891024], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.6217084312004681, 4.3968105754838875, 4.727580272262948]}, {"abc": [0.75511851, 0.20108976, 0.20108976], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [4.2004089887995315, 1.130201714516113, 1.4229484677370525]}, {"abc": [0.20108976, 0.75511851, 0.20108976], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.3469690938448442, 4.135997000430275, 1.4229484677370525]}, {"abc": [0.20108976, 0.20108976, 0.75511851], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.1905469379503066, 1.1302017200564003, 4.272097858786277]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}