Buckets:
| {"cif": "# generated using pymatgen\ndata_Cd3Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03268849\n_cell_length_b 6.03268849\n_cell_length_c 6.03268849\n_cell_angle_alpha 135.94367361\n_cell_angle_beta 135.94367361\n_cell_angle_gamma 64.06742872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd3Te\n_chemical_formula_sum 'Cd3 Te1'\n_cell_volume 104.72737130\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 Cd Cd0 1 0.75000000 0.25000000 0.50000000 1.0\n Cd Cd1 1 0.25000000 0.75000000 0.50000000 1.0\n Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0\n Te Te3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cd": 3.0, "Te": 1.0}, "description": "", "elements": ["Cd", "Te"], "formula": "Cd3Te", "identifiers": {"materials_project_id": "mp-1183651"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.370311575828358, "energy_above_hull": 0.30938693749999757, "formation_energy_per_atom": 0.0290169349999978, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0040754, "volume": 104.72737130336832}, "record_id": "mp-1183651", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.032688491567917, "alpha": 135.94367360917863, "b": 6.032688491567917, "beta": 135.94367360917863, "c": 6.032688491567917, "gamma": 64.06742872017514, "matrix": [[-2.262634, 2.262634, 5.114128], [2.262634, -2.262634, 5.114128], [2.262634, 2.262634, -5.114128]], "pbc": [true, true, true], "volume": 104.72737130336832}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.2626339999999994, 2.557064]}, {"abc": [0.25, 0.75, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.2626339999999994, 2.220446049250313e-16, 2.557064]}, {"abc": [0.5, 0.5, 0.0], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 5.114128]}, {"abc": [0.0, 0.0, 0.0], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64160844\n_cell_length_b 4.64160917\n_cell_length_c 4.64161015\n_cell_angle_alpha 60.00000779\n_cell_angle_beta 60.00000254\n_cell_angle_gamma 60.00001118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 70.71162283\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 Cd Cd0 1 0.00000000 -0.00000000 0.00000000 1.0\n Te Te1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Cd": 1.0, "Te": 1.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-406"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5867, "density": 5.6362395107915155, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5607400050000031, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 70.71162283069633}, "record_id": "mp-406", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.641608438605873, "alpha": 60.00000778643149, "b": 4.641609170455944, "beta": 60.00000253660983, "c": 4.64161015, "gamma": 60.00001117898337, "matrix": [[4.01975092, -1e-08, 2.32080405], [1.33991663, 3.78985853, 2.32080405], [-1e-08, -1e-08, 4.64161015]], "pbc": [true, true, true], "volume": 70.71162283069633}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.339916885, 0.9474646275, 2.3208045625000002]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62466889\n_cell_length_b 4.62466889\n_cell_length_c 10.49997600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48233982\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 Cd Cd0 1 0.00000000 0.49362700 0.66666700 1.0\n Cd Cd1 1 0.49362700 0.00000000 0.33333300 1.0\n Cd Cd2 1 0.50637300 0.50637300 0.00000000 1.0\n Te Te3 1 0.00000000 0.49712300 0.16666700 1.0\n Te Te4 1 0.49712300 0.00000000 0.83333300 1.0\n Te Te5 1 0.50287700 0.50287700 0.50000000 1.0\n", "composition": {"Cd": 3.0, "Te": 3.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-1492"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.021500000000000075, "density": 6.147822617365857, "energy_above_hull": 0.1126222149999947, "formation_energy_per_atom": -0.44811779000000246, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 194.48233981805546}, "record_id": "mp-1492", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.624668890214411, "alpha": 90.0, "b": 4.624668890214411, "beta": 90.0, "c": 10.499976, "gamma": 120.00001273520569, "matrix": [[-2.312334, -4.005081, 0.0], [-2.312334, 4.005081, 0.0], [0.0, 0.0, -10.499976]], "pbc": [true, true, true], "volume": 194.48233981805546}, "properties": {}, "sites": [{"abc": [0.0, 0.493627, 0.666667], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.141430495418, 1.9770161187869997, -6.999987499992001]}, {"abc": [0.493627, 0.0, 0.333333], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.141430495418, -1.9770161187869997, -3.499988500008]}, {"abc": [0.506373, 0.506373, 0.0], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-2.3418070091639995, 0.0, 0.0]}, {"abc": [0.0, 0.497123, 0.166667], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-1.1495144150819998, 1.9910178819629998, -1.749999499992]}, {"abc": [0.497123, 0.0, 0.833333], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-1.1495144150819998, -1.9910178819629998, -8.749976500008]}, {"abc": [0.502877, 0.502877, 0.5], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-2.325639169836, 0.0, -5.249988]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33677640\n_cell_length_b 4.33677640\n_cell_length_c 4.33677640\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 CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 57.67479965\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 Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0\n Te Te1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Cd": 1.0, "Te": 1.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-2388"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.910256210645523, "energy_above_hull": 0.17327309000000213, "formation_energy_per_atom": -0.38746691500000097, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.9e-06, "volume": 57.674799648756824}, "record_id": "mp-2388", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.336776398685088, "alpha": 60.00000000000001, "b": 4.336776398685088, "beta": 60.00000000000001, "c": 4.336776398685088, "gamma": 60.00000000000001, "matrix": [[-3.066564, -3.066564, 0.0], [-3.066564, 0.0, -3.066564], [0.0, -3.066564, -3.066564]], "pbc": [true, true, true], "volume": 57.674799648756824}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "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": [-3.066564, -3.066564, -3.066564]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09419900\n_cell_length_b 3.09419900\n_cell_length_c 6.37295600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 61.01511061\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 Cd Cd0 1 0.00000000 0.00000000 0.50000000 1.0\n Te Te1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cd": 1.0, "Te": 1.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-12581"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.5319498479231015, "energy_above_hull": 0.48613446999999965, "formation_energy_per_atom": -0.07460553500000344, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0025899, "volume": 61.015110610085316}, "record_id": "mp-12581", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.094199, "alpha": 90.0, "b": 3.094199, "beta": 90.0, "c": 6.372956, "gamma": 90.0, "matrix": [[3.094199, 0.0, 0.0], [0.0, 3.094199, 0.0], [0.0, 0.0, 6.372956]], "pbc": [true, true, true], "volume": 61.015110610085316}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Cd", "properties": {"magmom": -0.001}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 3.186478]}, {"abc": [0.0, 0.0, 0.0], "label": "Te", "properties": {"magmom": 0.002}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63326713\n_cell_length_b 4.63326718\n_cell_length_c 7.60243218\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999973\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd2 Te2'\n_cell_volume 141.33765197\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 Cd Cd0 1 0.33333300 0.66666700 0.00036456 1.0\n Cd Cd1 1 0.66666700 0.33333300 0.50036456 1.0\n Te Te2 1 0.33333300 0.66666700 0.37463544 1.0\n Te Te3 1 0.66666700 0.33333300 0.87463544 1.0\n", "composition": {"Cd": 2.0, "Te": 2.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-12779"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6185999999999998, "density": 5.639652801840055, "energy_above_hull": 0.002613155000002365, "formation_energy_per_atom": -0.5581268500000007, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 141.33765197053393}, "record_id": "mp-12779", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.63326713, "alpha": 90.0, "b": 4.633267178313249, "beta": 90.0, "c": 7.60243218, "gamma": 119.99999972645824, "matrix": [[4.63326713, 0.0, -0.0], [-2.31663357, 4.01252709, 0.0], [0.0, 0.0, 7.60243218]], "pbc": [true, true, true], "volume": 141.33765197053393}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.00036456], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-2.319966899921866e-06, 2.67501939750903, 0.0027715426755408]}, {"abc": [0.666667, 0.333333, 0.50036456], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.3166358799669, 1.33750769249097, 3.8039876326755406]}, {"abc": [0.333333, 0.666667, 0.37463544], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [-2.319966899921866e-06, 2.67501939750903, 2.8481405248244593]}, {"abc": [0.666667, 0.333333, 0.87463544], "label": "Te", "properties": {}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.3166358799669, 1.33750769249097, 6.64935661482446]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67575241\n_cell_length_b 4.67575241\n_cell_length_c 7.63690300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.35756683\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd2 Te2'\n_cell_volume 145.52114935\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 Cd Cd0 1 0.15152700 0.84847300 0.00017300 1.0\n Cd Cd1 1 0.84847300 0.15152700 0.50017300 1.0\n Te Te2 1 0.81781000 0.18219000 0.12482700 1.0\n Te Te3 1 0.18219000 0.81781000 0.62482700 1.0\n", "composition": {"Cd": 2.0, "Te": 2.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-685146"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6224000000000003, "density": 5.477521916800236, "energy_above_hull": 0.008631497500001473, "formation_energy_per_atom": -0.5521085075000016, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 145.52114935338304}, "record_id": "mp-685146", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.675752413802617, "alpha": 90.0, "b": 4.675752413802617, "beta": 90.0, "c": 7.636903, "gamma": 119.35756683184648, "matrix": [[2.360541, -4.03615, 0.0], [2.360541, 4.03615, 0.0], [0.0, 0.0, 7.636903]], "pbc": [true, true, true], "volume": 145.52114935338304}, "properties": {}, "sites": [{"abc": [0.151527, 0.848473, 0.000173], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.360541, 2.8129785979, 0.001321184219]}, {"abc": [0.848473, 0.151527, 0.500173], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.360541, -2.8129785979, 3.819772684219]}, {"abc": [0.81781, 0.18219, 0.124827], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.360541, -2.565457663, 0.953291690781]}, {"abc": [0.18219, 0.81781, 0.624827], "label": "Te", "properties": {"magmom": -0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.360541, 2.565457663, 4.771743190781001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "C 2c -2", "number": 36, "point_group": "mm2", "symbol": "Cmc2_1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60676777\n_cell_length_b 4.60676777\n_cell_length_c 5.77650600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 99.61168045\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd2 Te2'\n_cell_volume 120.86986969\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 Cd Cd0 1 0.35820200 0.64179800 0.75000000 1.0\n Cd Cd1 1 0.64179800 0.35820200 0.25000000 1.0\n Te Te2 1 0.77748200 0.22251800 0.75000000 1.0\n Te Te3 1 0.22251800 0.77748200 0.25000000 1.0\n", "composition": {"Cd": 2.0, "Te": 2.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-1008471"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.5946566087367575, "energy_above_hull": 0.18396963250000198, "formation_energy_per_atom": -0.3767703725000011, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.000157, "volume": 120.86986968890925}, "record_id": "mp-1008471", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.606767771396883, "alpha": 90.0, "b": 4.606767771396883, "beta": 90.0, "c": 5.776506, "gamma": 99.6116804514614, "matrix": [[2.973115, -3.518934, 0.0], [2.973115, 3.518934, 0.0], [0.0, 0.0, 5.776506]], "pbc": [true, true, true], "volume": 120.86986968890925}, "properties": {}, "sites": [{"abc": [0.358202, 0.641798, 0.75], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.973115, 0.9979556066639999, 4.3323795]}, {"abc": [0.641798, 0.358202, 0.25], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.973115, -0.9979556066639999, 1.4441265]}, {"abc": [0.777482, 0.222518, 0.75], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.973115, -1.952881688376, 4.3323795]}, {"abc": [0.222518, 0.777482, 0.25], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.973115, 1.952881688376, 1.4441265]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35575640\n_cell_length_b 4.35575640\n_cell_length_c 6.09065200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.54539359\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd2 Te2'\n_cell_volume 115.55035286\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 Cd Cd0 1 0.27703000 0.72297000 0.75000000 1.0\n Cd Cd1 1 0.72297000 0.27703000 0.25000000 1.0\n Te Te2 1 0.76613700 0.23386300 0.75000000 1.0\n Te Te3 1 0.23386300 0.76613700 0.25000000 1.0\n", "composition": {"Cd": 2.0, "Te": 2.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-1066480"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.898250548067574, "energy_above_hull": 0.18196157000000213, "formation_energy_per_atom": -0.37877843500000097, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 8.43e-05, "volume": 115.55035285930698}, "record_id": "mp-1066480", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.355756395571498, "alpha": 90.0, "b": 4.355756395571498, "beta": 90.0, "c": 6.090652, "gamma": 90.54539358752979, "matrix": [[3.065291, -3.094609, 0.0], [3.065291, 3.094609, 0.0], [0.0, 0.0, 6.090652]], "pbc": [true, true, true], "volume": 115.55035285930698}, "properties": {}, "sites": [{"abc": [0.27703, 0.72297, 0.75], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.065291, 1.38000993746, 4.567989000000001]}, {"abc": [0.72297, 0.27703, 0.25], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.065291, -1.38000993746, 1.522663]}, {"abc": [0.766137, 0.233863, 0.75], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [3.0652909999999998, -1.647179910866, 4.567989000000001]}, {"abc": [0.233863, 0.766137, 0.25], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [3.0652909999999998, 1.647179910866, 1.522663]}], "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_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52794961\n_cell_length_b 4.52794961\n_cell_length_c 4.52794961\n_cell_angle_alpha 97.02048184\n_cell_angle_beta 97.02048184\n_cell_angle_gamma 139.07360008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 56.97664694\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 Cd Cd0 1 0.75000000 0.25000000 0.50000000 1.0\n Te Te1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cd": 1.0, "Te": 1.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-1226722"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.994929744841011, "energy_above_hull": 0.3640684950000015, "formation_energy_per_atom": -0.1966715100000016, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0011338, "volume": 56.97664694409546}, "record_id": "mp-1226722", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.527949610722385, "alpha": 97.02048183607869, "b": 4.527949610722385, "beta": 97.02048183607869, "c": 4.527949610722385, "gamma": 139.0736000812636, "matrix": [[-2.999704, 2.999704, 1.582997], [2.999704, -2.999704, 1.582997], [2.999704, 2.999704, -1.582997]], "pbc": [true, true, true], "volume": 56.97664694409546}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.9997040000000004, 0.7914985]}, {"abc": [0.0, 0.0, 0.0], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 -2", "number": 119, "point_group": "-42m", "symbol": "I-4m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62402630\n_cell_length_b 4.62402630\n_cell_length_c 10.50007221\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001262\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.43007949\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 Cd Cd0 1 0.50611659 0.00000000 0.33333300 1.0\n Cd Cd1 1 0.00000000 0.50611659 0.66666700 1.0\n Cd Cd2 1 0.49388341 0.49388341 0.00000000 1.0\n Te Te3 1 0.50264254 0.00000000 0.83333300 1.0\n Te Te4 1 0.00000000 0.50264254 0.16666700 1.0\n Te Te5 1 0.49735746 0.49735746 0.50000000 1.0\n", "composition": {"Cd": 3.0, "Te": 3.0}, "description": "", "elements": ["Cd", "Te"], "formula": "CdTe", "identifiers": {"materials_project_id": "mp-2872104"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.02499999999999991, "density": 6.149475073884126, "energy_above_hull": 0.10774491499999783, "formation_energy_per_atom": -0.4529950900000017, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 194.43007948587112}, "record_id": "mp-2872104", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.624026302077205, "alpha": 90.0, "b": 4.624026302077205, "beta": 90.0, "c": 10.50007221, "gamma": 120.00001262055025, "matrix": [[2.31201271, -4.0045245, 0.0], [2.31201271, 4.0045245, -0.0], [0.0, 0.0, 10.50007221]], "pbc": [true, true, true], "volume": 194.43007948587112}, "properties": {}, "sites": [{"abc": [0.50611659, 0.0, 0.333333], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [1.1701479888218589, -2.0267562845114546, 3.50002056997593]}, {"abc": [0.0, 0.50611659, 0.666667], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [1.1701479888218589, 2.0267562845114546, 7.00005164002407]}, {"abc": [0.49388341, 0.49388341, 0.0], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.283729442356282, 0.0, 0.0]}, {"abc": [0.50264254, 0.0, 0.833333], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.1621159410666833, -2.0128443661722297, 8.75005667497593]}, {"abc": [0.0, 0.50264254, 0.166667], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [1.1621159410666833, 2.0128443661722297, 1.7500155350240703]}, {"abc": [0.49735746, 0.49735746, 0.5], "label": "Te", "properties": {"magmom": 0.0}, "species": [{"element": "Te", "occu": 1.0}], "xyz": [2.2997935378666328, 0.0, 5.250036105]}], "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"}}} | |
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