Buckets:
| {"cif": "# generated using pymatgen\ndata_Cd2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96267000\n_cell_length_b 3.96267010\n_cell_length_c 5.80919200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999918\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd2S\n_chemical_formula_sum 'Cd2 S1'\n_cell_volume 78.99910856\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 0.66666700 0.33333300 0.57873500 1.0\n Cd Cd1 1 0.33333300 0.66666700 0.93271700 1.0\n S S2 1 0.33333300 0.66666700 0.36570500 1.0\n", "composition": {"Cd": 2.0, "S": 1.0}, "description": "", "elements": ["Cd", "S"], "formula": "Cd2S", "identifiers": {"materials_project_id": "mp-1120762"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6238999999999999, "density": 5.399692573356969, "energy_above_hull": 0.2224221249999978, "formation_energy_per_atom": -0.29531680093750384, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000117, "volume": 78.99910856081468}, "record_id": "mp-1120762", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.96267, "alpha": 90.0, "b": 3.962670098021535, "beta": 90.0, "c": 5.809192, "gamma": 119.99999918173198, "matrix": [[3.96267, 0.0, 0.0], [-1.981335, 3.431773, 0.0], [0.0, 0.0, 5.809192]], "pbc": [true, true, true], "volume": 78.99910856081468}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.578735], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [1.9813369813350001, 1.143923189409, 3.36198273212]}, {"abc": [0.333333, 0.666667, 0.932717], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.9813350000674745e-06, 2.287849810591, 5.418332134664]}, {"abc": [0.333333, 0.666667, 0.365705], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.9813350000674745e-06, 2.287849810591, 2.12445056036]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89367501\n_cell_length_b 3.89367501\n_cell_length_c 3.89367501\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 CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 41.74112021\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 S S1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Cd": 1.0, "S": 1.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-370"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2793000000000001, "density": 5.747522858364333, "energy_above_hull": 0.13340671249999936, "formation_energy_per_atom": -0.6432016764062496, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0007917, "volume": 41.7411202066207}, "record_id": "mp-370", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8936750053223497, "alpha": 59.99999999999999, "b": 3.8936750053223497, "beta": 59.99999999999999, "c": 3.8936750053223497, "gamma": 59.99999999999999, "matrix": [[0.0, 2.753244, 2.753244], [2.753244, 0.0, 2.753244], [2.753244, 2.753244, 0.0]], "pbc": [true, true, true], "volume": 41.7411202066207}, "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": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.753244, 2.753244, 2.753244]}], "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_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16883814\n_cell_length_b 4.16883806\n_cell_length_c 6.77961741\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000064\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd2 S2'\n_cell_volume 102.03892478\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 0.66666700 0.33333300 0.50022437 1.0\n Cd Cd1 1 0.33333300 0.66666700 0.00022437 1.0\n S S2 1 0.66666700 0.33333300 0.87677563 1.0\n S S3 1 0.33333300 0.66666700 0.37677563 1.0\n", "composition": {"Cd": 2.0, "S": 2.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-672"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1162, "density": 4.7022848002774404, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.776608388906249, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 102.03892478274858}, "record_id": "mp-672", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.16883814, "alpha": 90.0, "b": 4.16883805902189, "beta": 90.0, "c": 6.77961741, "gamma": 120.00000064256137, "matrix": [[4.16883814, 0.0, 0.0], [-2.08441907, 3.61031964, 0.0], [0.0, 0.0, 6.77961741]], "pbc": [true, true, true], "volume": 102.03892478274858}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.50022437], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.0844211544190703, 1.20343867656012, 3.3913298477582816]}, {"abc": [0.333333, 0.666667, 0.00022437], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-2.0844190700142207e-06, 2.40688096343988, 0.0015211427582817]}, {"abc": [0.666667, 0.333333, 0.87677563], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0844211544190703, 1.20343867656012, 5.944203325811719]}, {"abc": [0.333333, 0.666667, 0.37677563], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.0844190700142207e-06, 2.40688096343988, 2.5543946208117183]}], "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_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16196443\n_cell_length_b 4.16196433\n_cell_length_c 4.16196485\n_cell_angle_alpha 60.00000393\n_cell_angle_beta 60.00000471\n_cell_angle_gamma 60.00000704\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 50.97769334\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 S S1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Cd": 1.0, "S": 1.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-2469"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0453000000000001, "density": 4.706137661489296, "energy_above_hull": 0.0027132225000006116, "formation_energy_per_atom": -0.7738951664062483, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 50.977693339587724}, "record_id": "mp-2469", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.161964433164861, "alpha": 60.00000392754922, "b": 4.161964334149085, "beta": 60.00000471453698, "c": 4.16196485, "gamma": 60.00000703665463, "matrix": [[3.6043671, -0.0, 2.08098192], [1.20145536, 3.39822989, 2.08098192], [-0.0, -0.0, 4.16196485]], "pbc": [true, true, true], "volume": 50.977693339587724}, "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": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.201455615, 0.8495574725, 2.0809821725]}], "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_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25614775\n_cell_length_b 4.25614775\n_cell_length_c 5.92118000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 92.89071458\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 0.45259600 1.0\n S S1 1 0.66666700 0.33333300 0.42440400 1.0\n", "composition": {"Cd": 1.0, "S": 1.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-1021511"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5192, "density": 2.582691322875989, "energy_above_hull": 0.25231860749999946, "formation_energy_per_atom": -0.5242897814062495, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.6e-06, "volume": 92.89071457991083}, "record_id": "mp-1021511", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.256147748621986, "alpha": 90.0, "b": 4.256147748621986, "beta": 90.0, "c": 5.92118, "gamma": 119.99999609246748, "matrix": [[2.128074, -3.685932, 0.0], [2.128074, 3.685932, 0.0], [0.0, 0.0, 5.92118]], "pbc": [true, true, true], "volume": 92.89071457991083}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.452596], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 2.67990238328]}, {"abc": [0.666667, 0.333333, 0.424404], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.128074, -1.228646457288, 2.51297247672]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89810400\n_cell_length_b 3.89843600\n_cell_length_c 5.51149200\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 CdS\n_chemical_formula_sum 'Cd2 S2'\n_cell_volume 83.75543759\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 0.24302600 0.50000000 0.50000000 1.0\n Cd Cd1 1 0.75697400 0.00000000 0.00000000 1.0\n S S2 1 0.25516300 0.50000000 0.00000000 1.0\n S S3 1 0.74483700 0.00000000 0.50000000 1.0\n", "composition": {"Cd": 2.0, "S": 2.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-1181862"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2766000000000002, "density": 5.728775335029036, "energy_above_hull": 0.13417836500000035, "formation_energy_per_atom": -0.6424300239062486, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.2e-06, "volume": 83.75543759042172}, "record_id": "mp-1181862", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.898104, "alpha": 90.0, "b": 3.898436, "beta": 90.0, "c": 5.511492, "gamma": 90.0, "matrix": [[3.898104, 0.0, 0.0], [0.0, 3.898436, 0.0], [0.0, 0.0, 5.511492]], "pbc": [true, true, true], "volume": 83.75543759042172}, "properties": {}, "sites": [{"abc": [0.243026, 0.5, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.947340622704, 1.949218, 2.755746]}, {"abc": [0.756974, 0.0, 0.0], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.950763377296, 0.0, 0.0]}, {"abc": [0.255163, 0.5, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9946519109519999, 1.949218, 0.0]}, {"abc": [0.744837, 0.0, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.903452089048, 0.0, 2.755746]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26116959\n_cell_length_b 4.26116959\n_cell_length_c 5.80417294\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999608\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 91.27012188\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 0.44269192 1.0\n S S1 1 0.66666700 0.33333300 0.43430808 1.0\n", "composition": {"Cd": 1.0, "S": 1.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS", "identifiers": {"materials_project_id": "mp-2771569"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4908, "density": 2.628549601695623, "energy_above_hull": 0.25166726750000024, "formation_energy_per_atom": -0.5249411214062487, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 91.27012188262536}, "record_id": "mp-2771569", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.26116958774406, "alpha": 90.0, "b": 4.26116958774406, "beta": 90.0, "c": 5.80417294, "gamma": 119.99999608344179, "matrix": [[2.13058492, -3.69028104, 0.0], [2.13058492, 3.69028104, 0.0], [0.0, 0.0, 5.80417294]], "pbc": [true, true, true], "volume": 91.27012188262536}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.44269192], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 2.5694604628206448]}, {"abc": [0.666667, 0.333333, 0.43430808], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.13058492, -1.2300961401873602, 2.520799205559355]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35345105\n_cell_length_b 6.35345105\n_cell_length_c 6.35345105\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 CdS2\n_chemical_formula_sum 'Cd4 S8'\n_cell_volume 256.46556681\n_cell_formula_units_Z 4\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 0.50000000 0.50000000 0.00000000 1.0\n Cd Cd1 1 0.50000000 0.00000000 0.50000000 1.0\n Cd Cd2 1 -0.00000000 0.50000000 0.50000000 1.0\n Cd Cd3 1 -0.00000000 0.00000000 0.00000000 1.0\n S S4 1 0.09419376 0.90580624 0.40580624 1.0\n S S5 1 0.90580624 0.40580624 0.09419376 1.0\n S S6 1 0.40580624 0.09419376 0.90580624 1.0\n S S7 1 0.59419376 0.59419376 0.59419376 1.0\n S S8 1 0.90580624 0.09419376 0.59419376 1.0\n S S9 1 0.09419376 0.59419376 0.90580624 1.0\n S S10 1 0.59419376 0.90580624 0.09419376 1.0\n S S11 1 0.40580624 0.40580624 0.40580624 1.0\n", "composition": {"Cd": 4.0, "S": 8.0}, "description": "", "elements": ["Cd", "S"], "formula": "CdS2", "identifiers": {"materials_project_id": "mp-1095440"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1625, "density": 4.572204080407697, "energy_above_hull": 0.05076673406250265, "formation_energy_per_atom": -0.466972191874999, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 256.4655668126394}, "record_id": "mp-1095440", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.35345105, "alpha": 90.0, "b": 6.35345105, "beta": 90.0, "c": 6.35345105, "gamma": 90.0, "matrix": [[6.35345105, -0.0, -0.0], [-0.0, 6.35345105, -0.0], [0.0, 0.0, 6.35345105]], "pbc": [true, true, true], "volume": 256.4655668126394}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.176725525, 3.176725525, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.176725525, 0.0, 3.176725525]}, {"abc": [-0.0, 0.5, 0.5], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 3.176725525, 3.176725525]}, {"abc": [-0.0, 0.0, 0.0], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.09419376, 0.90580624, 0.40580624], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5984554433754481, 5.7549956066245525, 2.578270081624552]}, {"abc": [0.90580624, 0.40580624, 0.09419376], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.7549956066245525, 2.578270081624552, 0.5984554433754481]}, {"abc": [0.40580624, 0.09419376, 0.90580624], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.578270081624552, 0.5984554433754481, 5.7549956066245525]}, {"abc": [0.59419376, 0.59419376, 0.59419376], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7751809683754485, 3.7751809683754485, 3.7751809683754485]}, {"abc": [0.90580624, 0.09419376, 0.59419376], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.7549956066245525, 0.5984554433754481, 3.7751809683754485]}, {"abc": [0.09419376, 0.59419376, 0.90580624], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5984554433754481, 3.7751809683754485, 5.7549956066245525]}, {"abc": [0.59419376, 0.90580624, 0.09419376], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7751809683754485, 5.7549956066245525, 0.5984554433754481]}, {"abc": [0.40580624, 0.40580624, 0.40580624], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.578270081624552, 2.578270081624552, 2.578270081624552]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}} | |
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