Buckets:
| {"cif": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08036817\n_cell_length_b 4.08036817\n_cell_length_c 4.08036817\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 ZnTe\n_chemical_formula_sum 'Zn1 Te1'\n_cell_volume 48.03779386\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 Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0\n Te Te1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Te": 1.0, "Zn": 1.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-948"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.67180899481282, "energy_above_hull": 0.28855208500000007, "formation_energy_per_atom": -0.39561094833333277, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.3e-06, "volume": 48.03779385806172}, "record_id": "mp-948", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.080368166118347, "alpha": 59.99999999999999, "b": 4.080368166118347, "beta": 59.99999999999999, "c": 4.080368166118347, "gamma": 59.99999999999999, "matrix": [[0.0, 2.885256, 2.885256], [2.885256, 0.0, 2.885256], [2.885256, 2.885256, 0.0]], "pbc": [true, true, true], "volume": 48.03779385806172}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.885256, 2.885256, 2.885256]}], "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_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32281272\n_cell_length_b 4.32281327\n_cell_length_c 10.57750131\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999490\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 171.17748428\n_cell_formula_units_Z 3\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 Zn Zn0 1 0.66660313 0.66733037 0.69339317 1.0\n Zn Zn1 1 0.00072723 0.33339687 0.36005917 1.0\n Zn Zn2 1 0.33266963 0.99927277 0.02672617 1.0\n Te Te3 1 0.66744543 0.66687124 0.44327383 1.0\n Te Te4 1 0.33312876 0.00057319 0.77660683 1.0\n Te Te5 1 0.99942681 0.33255457 0.10994083 1.0\n", "composition": {"Te": 3.0, "Zn": 3.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-2176"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0782000000000003, "density": 5.616959260154082, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6841630333333328, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 171.17748428055455}, "record_id": "mp-2176", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.322812724745816, "alpha": 90.0, "b": 4.32281327490844, "beta": 90.0, "c": 10.57750131, "gamma": 119.99999490438097, "matrix": [[4.32281272, -0.00020256, 0.0], [-2.16123088, 3.74376758, -0.0], [-0.0, -0.0, 10.57750131]], "pbc": [true, true, true], "volume": 171.17748428055455}, "properties": {}, "sites": [{"abc": [0.66660313, 0.66733037, 0.69339317], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [1.4393454867499882, 2.498194777225392, 7.334367164020053]}, {"abc": [0.00072723, 0.33339687, 0.36005917], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-0.7174039316449801, 1.248160245871766, 3.8085263423525126]}, {"abc": [0.33266963, 0.99927277, 0.02672617], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-0.7215906599454445, 3.740977614342544, 0.2826960981862827]}, {"abc": [0.66744543, 0.66687124, 0.44327383], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.4439788778379783, 2.4964757306000984, 4.688729517513718]}, {"abc": [0.33312876, 0.00057319, 0.77660683], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.43881444519772, 0.0020784115775546, 8.214559761679947]}, {"abc": [0.99942681, 0.33255457, 0.10994083], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [3.6016077210079014, 1.244804573852207, 1.1628992733474874]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "3m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30804018\n_cell_length_b 4.30803886\n_cell_length_c 7.10867410\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn2 Te2'\n_cell_volume 114.25588632\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 Zn Zn0 1 0.33333300 0.66666700 0.00103504 1.0\n Zn Zn1 1 0.66666700 0.33333300 0.50103504 1.0\n Te Te2 1 0.33333300 0.66666700 0.37396496 1.0\n Te Te3 1 0.66666700 0.33333300 0.87396496 1.0\n", "composition": {"Te": 2.0, "Zn": 2.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-8884"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1002999999999998, "density": 5.610196471855529, "energy_above_hull": 0.005251757499999954, "formation_energy_per_atom": -0.6789112758333329, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 114.2558863173566}, "record_id": "mp-8884", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.30804018, "alpha": 90.0, "b": 4.30803886290291, "beta": 90.0, "c": 7.1086741, "gamma": 120.00000228129159, "matrix": [[4.30804018, 0.0, 0.0], [-2.15401958, 3.73087101, 0.0], [0.0, -0.0, 7.1086741]], "pbc": [true, true, true], "volume": 114.2558863173566}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.00103504], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-1.814019920054477e-06, 2.48724858362367, 0.0073577620404640005]}, {"abc": [0.666667, 0.333333, 0.50103504], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.15402241401992, 1.24362242637633, 3.561694812040464]}, {"abc": [0.333333, 0.666667, 0.37396496], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-1.814019920054477e-06, 2.48724858362367, 2.658395025459536]}, {"abc": [0.666667, 0.333333, 0.87396496], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.15402241401992, 1.24362242637633, 6.212732075459536]}], "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_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34902823\n_cell_length_b 4.34902823\n_cell_length_c 9.77596000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000356\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 160.13065728\n_cell_formula_units_Z 3\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 Zn Zn0 1 0.50000000 0.00000000 0.00000000 1.0\n Zn Zn1 1 0.00000000 0.50000000 0.33333300 1.0\n Zn Zn2 1 0.50000000 0.50000000 0.66666700 1.0\n Te Te3 1 0.50000000 0.00000000 0.50000000 1.0\n Te Te4 1 0.00000000 0.50000000 0.83333300 1.0\n Te Te5 1 0.50000000 0.50000000 0.16666700 1.0\n", "composition": {"Te": 3.0, "Zn": 3.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-9281"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.28689999999999927, "density": 6.004452687449132, "energy_above_hull": 0.15012677166666677, "formation_energy_per_atom": -0.5340362616666662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1e-07, "volume": 160.13065728194002}, "record_id": "mp-9281", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.3490282340261945, "alpha": 90.0, "b": 4.3490282340261945, "beta": 90.0, "c": 9.77596, "gamma": 120.00000356011674, "matrix": [[2.174514, -3.766369, 0.0], [2.174514, 3.766369, 0.0], [0.0, 0.0, 9.77596]], "pbc": [true, true, true], "volume": 160.13065728194002}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.0], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [1.087257, -1.8831845, 0.0]}, {"abc": [0.0, 0.5, 0.333333], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [1.087257, 1.8831845, 3.25865007468]}, {"abc": [0.5, 0.5, 0.666667], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.174514, 0.0, 6.51730992532]}, {"abc": [0.5, 0.0, 0.5], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.087257, -1.8831845, 4.88798]}, {"abc": [0.0, 0.5, 0.833333], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.087257, 1.8831845, 8.146630074679999]}, {"abc": [0.5, 0.5, 0.166667], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.174514, 0.0, 1.62932992532]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 64 2 (0 0 2)", "number": 181, "point_group": "622", "symbol": "P6_422", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35327690\n_cell_length_b 4.35327690\n_cell_length_c 5.43480600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 100.94297127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn2 Te2'\n_cell_volume 101.12231633\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 Zn Zn0 1 0.63029600 0.36970400 0.25000000 1.0\n Zn Zn1 1 0.36970400 0.63029600 0.75000000 1.0\n Te Te2 1 0.22504300 0.77495700 0.25000000 1.0\n Te Te3 1 0.77495700 0.22504300 0.75000000 1.0\n", "composition": {"Te": 2.0, "Zn": 2.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-541441"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.338837890492383, "energy_above_hull": 0.2656264475000003, "formation_energy_per_atom": -0.41853658583333253, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 2.6e-06, "volume": 101.12231632675017}, "record_id": "mp-541441", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.353276900968396, "alpha": 90.0, "b": 4.353276900968396, "beta": 90.0, "c": 5.434806, "gamma": 100.94297127378843, "matrix": [[2.770696, -3.357717, 0.0], [2.770696, 3.357717, 0.0], [0.0, 0.0, 5.434806]], "pbc": [true, true, true], "volume": 101.12231632675017}, "properties": {}, "sites": [{"abc": [0.630296, 0.369704, 0.25], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.770696, -0.874994188464, 1.3587015]}, {"abc": [0.369704, 0.630296, 0.75], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.770696, 0.874994188464, 4.0761045]}, {"abc": [0.225043, 0.774957, 0.25], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.770696, 1.846455586338, 1.3587015]}, {"abc": [0.774957, 0.225043, 0.75], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.770696, -1.846455586338, 4.0761045]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37263389\n_cell_length_b 4.37263389\n_cell_length_c 10.70496200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999836\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.25643156\n_cell_formula_units_Z 3\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 Zn Zn0 1 0.66058800 0.63936300 0.69316500 1.0\n Zn Zn1 1 0.97877500 0.33941200 0.35983200 1.0\n Zn Zn2 1 0.36063700 0.02122500 0.02649900 1.0\n Te Te3 1 0.64704300 0.67073300 0.44350200 1.0\n Te Te4 1 0.32926700 0.97630900 0.77683500 1.0\n Te Te5 1 0.02369100 0.35295700 0.11016800 1.0\n", "composition": {"Te": 3.0, "Zn": 3.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-571195"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0679000000000003, "density": 5.424327608375005, "energy_above_hull": 0.003689128333332903, "formation_energy_per_atom": -0.680473905, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0010231, "volume": 177.2564315575293}, "record_id": "mp-571195", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.372633891355758, "alpha": 90.0, "b": 4.372633891355758, "beta": 90.0, "c": 10.704962, "gamma": 119.99999835617494, "matrix": [[2.186317, -3.786812, 0.0], [2.186317, 3.786812, 0.0], [0.0, 0.0, 10.704962]], "pbc": [true, true, true], "volume": 177.2564315575293}, "properties": {}, "sites": [{"abc": [0.660588, 0.639363, 0.693165], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.8421049704669996, -0.08037508469999999, 7.42030498473]}, {"abc": [0.978775, 0.339412, 0.359832], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [2.8819746472789998, -2.421147480756, 3.851987886384]}, {"abc": [0.360637, 0.021225, 0.026499], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.8348713822539999, -1.2852894345439998, 0.283670788038]}, {"abc": [0.647043, 0.670733, 0.443502], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.881076070992, 0.0897095762800002, 4.747672056924]}, {"abc": [0.329267, 0.976309, 0.776835], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.8544030035919996, 2.450226410104, 8.315989155270001]}, {"abc": [0.023691, 0.352957, 0.110168], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [0.823471925416, 1.246868439992, 1.179344253616]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 31", "number": 144, "point_group": "3", "symbol": "P3_1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35176745\n_cell_length_b 4.35176745\n_cell_length_c 9.78018400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999158\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 160.40173154\n_cell_formula_units_Z 3\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 Zn Zn0 1 0.00000000 0.47685500 0.16666700 1.0\n Zn Zn1 1 0.52314500 0.52314500 0.50000000 1.0\n Zn Zn2 1 0.47685500 0.00000000 0.83333300 1.0\n Te Te3 1 0.00000000 0.49160600 0.66666700 1.0\n Te Te4 1 0.50839400 0.50839400 0.00000000 1.0\n Te Te5 1 0.49160600 0.00000000 0.33333300 1.0\n", "composition": {"Te": 3.0, "Zn": 3.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe", "identifiers": {"materials_project_id": "mp-1071319"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2929000000000004, "density": 5.994305337131665, "energy_above_hull": 0.1516089200000006, "formation_energy_per_atom": -0.5325541133333326, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 160.4017315406937}, "record_id": "mp-1071319", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.351767446283981, "alpha": 90.0, "b": 4.351767446283981, "beta": 90.0, "c": 9.780184, "gamma": 119.99999158191282, "matrix": [[-2.175884, -3.768741, 0.0], [-2.175884, 3.768741, 0.0], [0.0, 0.0, -9.780184]], "pbc": [true, true, true], "volume": 160.4017315406937}, "properties": {}, "sites": [{"abc": [0.0, 0.476855, 0.166667], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-1.03758116482, 1.797142989555, -1.6300339267280002]}, {"abc": [0.523145, 0.523145, 0.5], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-2.27660567036, 0.0, -4.890092]}, {"abc": [0.476855, 0.0, 0.833333], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-1.03758116482, -1.797142989555, -8.150150073272]}, {"abc": [0.0, 0.491606, 0.666667], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-1.069677629704, 1.852735688046, -6.520125926728]}, {"abc": [0.508394, 0.508394, 0.0], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-2.2124127405919998, 0.0, 0.0]}, {"abc": [0.491606, 0.0, 0.333333], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-1.069677629704, -1.852735688046, -3.260058073272]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 31 2\"", "number": 152, "point_group": "32", "symbol": "P3_121", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZnTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18624877\n_cell_length_b 4.18624877\n_cell_length_c 5.19914300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001212\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe2\n_chemical_formula_sum 'Zn1 Te2'\n_cell_volume 78.90643213\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 Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0\n Te Te1 1 0.66666700 0.33333300 0.71600300 1.0\n Te Te2 1 0.33333300 0.66666700 0.28399700 1.0\n", "composition": {"Te": 2.0, "Zn": 1.0}, "description": "", "elements": ["Te", "Zn"], "formula": "ZnTe2", "identifiers": {"materials_project_id": "mp-1206914"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.747026268805913, "energy_above_hull": 0.12377506111111192, "formation_energy_per_atom": -0.3323336277777769, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002939, "volume": 78.90643212829721}, "record_id": "mp-1206914", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.18624876682932, "alpha": 90.0, "b": 4.18624876682932, "beta": 90.0, "c": 5.199143, "gamma": 120.00001211896873, "matrix": [[-2.093124, -3.625398, 0.0], [-2.093124, 3.625398, 0.0], [0.0, 0.0, -5.199143]], "pbc": [true, true, true], "volume": 78.90643212829721}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.716003], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-2.093124, -1.2084684169320001, -3.722601985429]}, {"abc": [0.333333, 0.666667, 0.283997], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-2.093124, 1.2084684169320001, -1.476541014571]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
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