Buckets:
| {"cif": "# generated using pymatgen\ndata_Ga3As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30986000\n_cell_length_b 4.30986000\n_cell_length_c 4.30986000\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 Ga3As\n_chemical_formula_sum 'Ga3 As1'\n_cell_volume 80.05518929\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 Ga Ga0 1 0.00000000 0.50000000 0.50000000 1.0\n Ga Ga1 1 0.50000000 0.00000000 0.50000000 1.0\n Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0\n As As3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"As": 1.0, "Ga": 3.0}, "description": "", "elements": ["As", "Ga"], "formula": "Ga3As", "identifiers": {"materials_project_id": "mp-1184232"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.892729060893655, "energy_above_hull": 0.2405182362499989, "formation_energy_per_atom": 0.017379708125000448, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0037408, "volume": 80.05518929142524}, "record_id": "mp-1184232", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.30986, "alpha": 90.0, "b": 4.30986, "beta": 90.0, "c": 4.30986, "gamma": 90.0, "matrix": [[4.30986, 0.0, 0.0], [0.0, 4.30986, 0.0], [0.0, 0.0, 4.30986]], "pbc": [true, true, true], "volume": 80.05518929142524}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ga", "properties": {"magmom": 0.001}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 2.15493, 2.15493]}, {"abc": [0.5, 0.0, 0.5], "label": "Ga", "properties": {"magmom": 0.001}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.15493, 0.0, 2.15493]}, {"abc": [0.5, 0.5, 0.0], "label": "Ga", "properties": {"magmom": 0.001}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.15493, 2.15493, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06599305\n_cell_length_b 4.06599292\n_cell_length_c 4.06599300\n_cell_angle_alpha 59.99999118\n_cell_angle_beta 59.99999228\n_cell_angle_gamma 59.99999375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 47.53185939\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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0\n As As1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"As": 1.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-2534"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.1839000000000004, "density": 5.053200369484521, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.44627705625000047, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 47.531859385343836}, "record_id": "mp-2534", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.065993051152203, "alpha": 59.99999117709853, "b": 4.065992915533794, "beta": 59.999992280450726, "c": 4.065993, "gamma": 59.999993750281185, "matrix": [[3.521253, 0.0, 2.032997], [1.173751, 3.319869, 2.032997], [0.0, 0.0, 4.065993]], "pbc": [true, true, true], "volume": 47.531859385343836}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ga", "properties": {}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "As", "properties": {}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.173751, 0.82996725, 2.0329967499999997]}], "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_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99359019\n_cell_length_b 3.99359070\n_cell_length_c 6.58610919\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000417\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga2 As2'\n_cell_volume 90.96756897\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 Ga Ga0 1 0.33333300 0.66666700 0.99998410 1.0\n Ga Ga1 1 0.66666700 0.33333300 0.49998410 1.0\n As As2 1 0.33333300 0.66666700 0.37401590 1.0\n As As3 1 0.66666700 0.33333300 0.87401590 1.0\n", "composition": {"As": 2.0, "Ga": 2.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-8883"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.1924999999999999, "density": 5.2807393253726564, "energy_above_hull": 0.005464424999999551, "formation_energy_per_atom": -0.4408126312500009, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 90.96756897439013}, "record_id": "mp-8883", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.99359019, "alpha": 90.0, "b": 3.993590696380274, "beta": 90.0, "c": 6.58610919, "gamma": 120.00000417158594, "matrix": [[3.99359019, -0.0, 0.0], [-1.9967956, 3.45855085, 0.0], [0.0, 0.0, 6.58610919]], "pbc": [true, true, true], "volume": 90.96756897439013}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.9999841], "label": "Ga", "properties": {}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [-2.3334619301262904e-06, 2.30570171951695, 6.586004470863879]}, {"abc": [0.666667, 0.333333, 0.4999841], "label": "Ga", "properties": {}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.9967969234619298, 1.15284913048305, 3.292949875863879]}, {"abc": [0.333333, 0.666667, 0.3740159], "label": "As", "properties": {}, "species": [{"element": "As", "occu": 1.0}], "xyz": [-2.3334619301262904e-06, 2.30570171951695, 2.4633095561961214]}, {"abc": [0.666667, 0.333333, 0.8740159], "label": "As", "properties": {}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.9967969234619298, 1.15284913048305, 5.756364151196121]}], "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_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71501800\n_cell_length_b 2.71501800\n_cell_length_c 5.46394600\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 GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 40.27650940\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 Ga Ga0 1 0.00000000 0.00000000 0.50000000 1.0\n As As1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"As": 1.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-10048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.963476303588358, "energy_above_hull": 0.4234983949999993, "formation_energy_per_atom": -0.022778661250001164, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0210111, "volume": 40.27650940170236}, "record_id": "mp-10048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.715018, "alpha": 90.0, "b": 2.715018, "beta": 90.0, "c": 5.463946, "gamma": 90.0, "matrix": [[2.715018, 0.0, 0.0], [0.0, 2.715018, 0.0], [0.0, 0.0, 5.463946]], "pbc": [true, true, true], "volume": 40.27650940170236}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ga", "properties": {"magmom": 0.004}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.0, 2.731973]}, {"abc": [0.0, 0.0, 0.0], "label": "As", "properties": {"magmom": 0.008}, "species": [{"element": "As", "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_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.05311400\n_cell_length_b 7.05311400\n_cell_length_c 7.05311400\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 GaAs\n_chemical_formula_sum 'Ga8 As8'\n_cell_volume 350.86715088\n_cell_formula_units_Z 8\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 Ga Ga0 1 0.34164100 0.34164100 0.34164100 1.0\n Ga Ga1 1 0.15835900 0.65835900 0.84164100 1.0\n Ga Ga2 1 0.84164100 0.15835900 0.65835900 1.0\n Ga Ga3 1 0.65835900 0.84164100 0.15835900 1.0\n Ga Ga4 1 0.65835900 0.65835900 0.65835900 1.0\n Ga Ga5 1 0.84164100 0.34164100 0.15835900 1.0\n Ga Ga6 1 0.15835900 0.84164100 0.34164100 1.0\n Ga Ga7 1 0.34164100 0.15835900 0.84164100 1.0\n As As8 1 0.14098500 0.14098500 0.14098500 1.0\n As As9 1 0.35901500 0.85901500 0.64098500 1.0\n As As10 1 0.64098500 0.35901500 0.85901500 1.0\n As As11 1 0.85901500 0.64098500 0.35901500 1.0\n As As12 1 0.85901500 0.85901500 0.85901500 1.0\n As As13 1 0.64098500 0.14098500 0.35901500 1.0\n As As14 1 0.35901500 0.64098500 0.14098500 1.0\n As As15 1 0.14098500 0.35901500 0.64098500 1.0\n", "composition": {"As": 8.0, "Ga": 8.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-15619"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.476443350326348, "energy_above_hull": 0.14402356249999926, "formation_energy_per_atom": -0.3022534937500012, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003142, "volume": 350.8671508766618}, "record_id": "mp-15619", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.053114, "alpha": 90.0, "b": 7.053114, "beta": 90.0, "c": 7.053114, "gamma": 90.0, "matrix": [[7.053114, 0.0, 0.0], [0.0, 7.053114, 0.0], [0.0, 0.0, 7.053114]], "pbc": [true, true, true], "volume": 350.8671508766618}, "properties": {}, "sites": [{"abc": [0.341641, 0.341641, 0.341641], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.409632920074, 2.409632920074, 2.409632920074]}, {"abc": [0.158359, 0.658359, 0.841641], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.116924079926, 4.6434810799260005, 5.936189920074]}, {"abc": [0.841641, 0.158359, 0.658359], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.936189920074, 1.116924079926, 4.6434810799260005]}, {"abc": [0.658359, 0.841641, 0.158359], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.6434810799260005, 5.936189920074, 1.116924079926]}, {"abc": [0.658359, 0.658359, 0.658359], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.6434810799260005, 4.6434810799260005, 4.6434810799260005]}, {"abc": [0.841641, 0.341641, 0.158359], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.936189920074, 2.409632920074, 1.116924079926]}, {"abc": [0.158359, 0.841641, 0.341641], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.116924079926, 5.936189920074, 2.409632920074]}, {"abc": [0.341641, 0.158359, 0.841641], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.409632920074, 1.116924079926, 5.936189920074]}, {"abc": [0.140985, 0.140985, 0.140985], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.99438327729, 0.99438327729, 0.99438327729]}, {"abc": [0.359015, 0.859015, 0.640985], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.5321737227099996, 6.05873072271, 4.52094027729]}, {"abc": [0.640985, 0.359015, 0.859015], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.52094027729, 2.5321737227099996, 6.05873072271]}, {"abc": [0.859015, 0.640985, 0.359015], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.05873072271, 4.52094027729, 2.5321737227099996]}, {"abc": [0.859015, 0.859015, 0.859015], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.05873072271, 6.05873072271, 6.05873072271]}, {"abc": [0.640985, 0.140985, 0.359015], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.52094027729, 0.99438327729, 2.5321737227099996]}, {"abc": [0.359015, 0.640985, 0.140985], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.5321737227099996, 4.52094027729, 0.99438327729]}, {"abc": [0.140985, 0.359015, 0.640985], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.99438327729, 2.5321737227099996, 4.52094027729]}], "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"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90785450\n_cell_length_b 3.90785450\n_cell_length_c 3.90785450\n_cell_angle_alpha 135.33744405\n_cell_angle_beta 101.29045645\n_cell_angle_gamma 95.33381263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 38.73331858\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 Ga Ga0 1 0.50000000 0.60206300 0.10206300 1.0\n As As1 1 0.00000000 0.95241600 0.95241600 1.0\n", "composition": {"As": 1.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-603640"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.201069730611701, "energy_above_hull": 0.34811275999999935, "formation_energy_per_atom": -0.09816429625000112, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0007135, "volume": 38.733318579311074}, "record_id": "mp-603640", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.90785449882733, "alpha": 135.33744405276917, "b": 3.90785449882733, "beta": 101.2904564457409, "c": 3.90785449882733, "gamma": 95.33381262921019, "matrix": [[-1.484833, 2.47805, 2.631704], [1.484833, -2.47805, 2.631704], [1.484833, 2.47805, -2.631704]], "pbc": [true, true, true], "volume": 38.733318579311074}, "properties": {}, "sites": [{"abc": [0.5, 0.602063, 0.102063], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.30309302095800006, -5.551115123125783e-17, 2.631704]}, {"abc": [0.0, 0.952416, 0.952416], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.828357413056, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "I 2 -2", "number": 44, "point_group": "mm2", "symbol": "Imm2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.67506300\n_cell_length_b 2.82210000\n_cell_length_c 5.26947800\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 GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 39.78084546\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 Ga Ga0 1 0.00000000 0.35061300 0.50000000 1.0\n As As1 1 0.00000000 0.99938700 0.00000000 1.0\n", "composition": {"As": 1.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1059094"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.037780410177845, "energy_above_hull": 0.44452152000000034, "formation_energy_per_atom": -0.0017555362500001337, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0009311, "volume": 39.78084545827842}, "record_id": "mp-1059094", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.675063, "alpha": 90.0, "b": 2.8221, "beta": 90.0, "c": 5.269478, "gamma": 90.0, "matrix": [[2.675063, 0.0, 0.0], [0.0, 2.8221, 0.0], [0.0, 0.0, 5.269478]], "pbc": [true, true, true], "volume": 39.78084545827842}, "properties": {}, "sites": [{"abc": [0.0, 0.350613, 0.5], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.9894649473, 2.634739]}, {"abc": [0.0, 0.999387, 0.0], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 2.8203700527, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 -2", "number": 25, "point_group": "mm2", "symbol": "Pmm2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.18930883\n_cell_length_b 9.18930883\n_cell_length_c 9.29552328\n_cell_angle_alpha 71.35524773\n_cell_angle_beta 71.35524773\n_cell_angle_gamma 73.87318544\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga8 As8'\n_cell_volume 691.11361409\n_cell_formula_units_Z 8\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 Ga Ga0 1 0.13669600 0.13669600 0.21854000 1.0\n Ga Ga1 1 0.47510000 0.47510000 0.13605800 1.0\n Ga Ga2 1 0.13848000 0.46753700 0.47923900 1.0\n Ga Ga3 1 0.42609700 0.70796000 0.42670200 1.0\n Ga Ga4 1 0.46753700 0.13848000 0.47923900 1.0\n Ga Ga5 1 0.70796000 0.42609700 0.42670200 1.0\n Ga Ga6 1 0.42583300 0.42583300 0.72006900 1.0\n Ga Ga7 1 0.71587700 0.71587700 0.68381300 1.0\n As As8 1 0.29485700 0.29485700 0.30547300 1.0\n As As9 1 0.61909400 0.61909400 0.20216300 1.0\n As As10 1 0.20041200 0.60829100 0.62639300 1.0\n As As11 1 0.53302400 0.86687400 0.51627500 1.0\n As As12 1 0.60829100 0.20041200 0.62639300 1.0\n As As13 1 0.86687400 0.53302400 0.51627500 1.0\n As As14 1 0.53420100 0.53420100 0.86078800 1.0\n As As15 1 0.84966900 0.84966900 0.77588400 1.0\n", "composition": {"As": 8.0, "Ga": 8.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1232355"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.780301293584032, "energy_above_hull": 0.6278944356250005, "formation_energy_per_atom": 0.181617379375, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.2466313, "volume": 691.1136140894546}, "record_id": "mp-1232355", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.189308825798435, "alpha": 71.355247729047, "b": 9.189308825798435, "beta": 71.355247729047, "c": 9.295523282849222, "gamma": 73.87318543980994, "matrix": [[5.522139, 7.345024, 0.0], [-5.522139, 7.345024, 0.0], [0.0, 3.717966, 8.519594]], "pbc": [true, true, true], "volume": 691.1136140894546}, "properties": {}, "sites": [{"abc": [0.136696, 0.136696, 0.21854], "label": "Ga", "properties": {"magmom": 0.038}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 2.8205950910480007, 1.86187207276]}, {"abc": [0.4751, 0.4751, 0.136058], "label": "Ga", "properties": {"magmom": 0.013}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 7.4851008228280005, 1.159158920452]}, {"abc": [0.13848, 0.467537, 0.479239], "label": "Ga", "properties": {"magmom": 0.014}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [-1.8170984929229999, 6.233003717282001, 4.082921708966]}, {"abc": [0.426097, 0.70796, 0.426702], "label": "Ga", "properties": {"magmom": 0.106}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [-1.5564866649570002, 9.916139410500001, 3.635327798988]}, {"abc": [0.467537, 0.13848, 0.479239], "label": "Ga", "properties": {"magmom": 0.014}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.8170984929229999, 6.233003717282001, 4.082921708966]}, {"abc": [0.70796, 0.426097, 0.426702], "label": "Ga", "properties": {"magmom": 0.106}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.5564866649570002, 9.916139410500001, 3.635327798988]}, {"abc": [0.425833, 0.425833, 0.720069], "label": "Ga", "properties": {"magmom": 0.118}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 8.932699269638, 6.134695531985999]}, {"abc": [0.715877, 0.715877, 0.683813], "label": "Ga", "properties": {"magmom": 0.013}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 13.058660976454, 5.825809131922]}, {"abc": [0.294857, 0.294857, 0.305473], "label": "As", "properties": {"magmom": 0.01}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 5.467201711054, 2.602505937962]}, {"abc": [0.619094, 0.619094, 0.202163], "label": "As", "properties": {"magmom": 0.021}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 9.846155736970001, 1.722346681822]}, {"abc": [0.200412, 0.608291, 0.626393], "label": "As", "properties": {"magmom": 0.029}, "species": [{"element": "As", "occu": 1.0}], "xyz": [-2.2523645331810003, 8.268850820510002, 5.336614044441999]}, {"abc": [0.533024, 0.866874, 0.516275], "label": "As", "properties": {"magmom": 0.058}, "species": [{"element": "As", "occu": 1.0}], "xyz": [-1.8435661051500003, 12.201777304202002, 4.39845339235]}, {"abc": [0.608291, 0.200412, 0.626393], "label": "As", "properties": {"magmom": 0.029}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.2523645331810003, 8.268850820510002, 5.336614044441999]}, {"abc": [0.866874, 0.533024, 0.516275], "label": "As", "properties": {"magmom": 0.058}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.8435661051500003, 12.201777304202002, 4.39845339235]}, {"abc": [0.534201, 0.534201, 0.860788], "label": "As", "properties": {"magmom": 0.063}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 11.047818848856, 7.333564280071999]}, {"abc": [0.849669, 0.849669, 0.775884], "label": "As", "properties": {"magmom": 0.722}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 15.366388726056, 6.6102166710959995]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.96300988\n_cell_length_b 12.84217365\n_cell_length_c 14.57984225\n_cell_angle_alpha 94.31759967\n_cell_angle_beta 92.61643445\n_cell_angle_gamma 85.34912946\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga50 As50'\n_cell_volume 2410.38570339\n_cell_formula_units_Z 50\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 Ga Ga0 1 0.95159311 0.59193813 0.22355504 1.0\n Ga Ga1 1 0.81973720 0.77788586 0.65820371 1.0\n Ga Ga2 1 0.50757822 0.08040183 0.52894399 1.0\n Ga Ga3 1 0.23210132 0.92453801 0.94770285 1.0\n Ga Ga4 1 0.27318500 0.72025525 0.88851157 1.0\n Ga Ga5 1 0.72824496 0.42855610 0.30740558 1.0\n Ga Ga6 1 0.89491313 0.30527283 0.53535134 1.0\n Ga Ga7 1 0.63840925 0.59137842 0.09531751 1.0\n Ga Ga8 1 0.36114656 0.16865329 0.62931073 1.0\n Ga Ga9 1 0.74289653 0.41801849 0.73751732 1.0\n Ga Ga10 1 0.82954232 0.06459252 0.52349459 1.0\n Ga Ga11 1 0.85705192 0.76428481 0.17867374 1.0\n Ga Ga12 1 0.66931657 0.17772559 0.62142471 1.0\n Ga Ga13 1 0.06608869 0.91874778 0.44273484 1.0\n Ga Ga14 1 0.62449060 0.50327600 0.61098282 1.0\n Ga Ga15 1 0.30594454 0.65939714 0.35993794 1.0\n Ga Ga16 1 0.53601300 0.43700563 0.25772173 1.0\n Ga Ga17 1 0.52950908 0.75375071 0.51345887 1.0\n Ga Ga18 1 0.94019956 0.56155981 0.62718668 1.0\n Ga Ga19 1 0.82236569 0.14285356 0.36040956 1.0\n Ga Ga20 1 0.35502561 0.48993449 0.80292420 1.0\n Ga Ga21 1 0.01269785 0.96231779 0.24334229 1.0\n Ga Ga22 1 0.13024825 0.70943586 0.45297612 1.0\n Ga Ga23 1 0.26726764 0.58102109 0.18822156 1.0\n Ga Ga24 1 0.04790234 0.32095257 0.01295239 1.0\n Ga Ga25 1 0.63064235 0.38975913 0.06188835 1.0\n Ga Ga26 1 0.38550149 0.85245839 0.80891200 1.0\n Ga Ga27 1 0.67828527 0.96684997 0.62682676 1.0\n Ga Ga28 1 0.36028064 0.85079491 0.34977079 1.0\n Ga Ga29 1 0.66443412 0.87479862 0.46610712 1.0\n Ga Ga30 1 0.57715051 0.81164193 0.90694258 1.0\n Ga Ga31 1 0.56961432 0.25470125 0.76254372 1.0\n Ga Ga32 1 0.83774640 0.67719349 0.39644042 1.0\n Ga Ga33 1 0.54076149 0.69829837 0.33467527 1.0\n Ga Ga34 1 0.85936638 0.46289562 0.44438608 1.0\n Ga Ga35 1 0.24934218 0.58161066 0.00914340 1.0\n Ga Ga36 1 0.47850704 0.64595671 0.84123965 1.0\n Ga Ga37 1 0.73384197 0.73970971 0.02216305 1.0\n Ga Ga38 1 0.12331237 0.36998692 0.34908470 1.0\n Ga Ga39 1 0.13658947 0.48288224 0.58890523 1.0\n Ga Ga40 1 0.16622068 0.19063067 0.63372434 1.0\n Ga Ga41 1 0.16713532 0.31873524 0.88148767 1.0\n Ga Ga42 1 0.30029574 0.87520420 0.64325124 1.0\n Ga Ga43 1 0.17380683 0.20706665 0.10808143 1.0\n Ga Ga44 1 0.88684940 0.08698899 0.71075538 1.0\n Ga Ga45 1 0.93541084 0.43812128 0.86833313 1.0\n Ga Ga46 1 0.79519802 0.00333010 0.84099895 1.0\n Ga Ga47 1 0.89911787 0.21387621 0.01662630 1.0\n Ga Ga48 1 0.43178543 0.22534748 0.42603060 1.0\n Ga Ga49 1 0.66452306 0.85194045 0.19729750 1.0\n As As50 1 0.81734949 0.60752165 0.76255486 1.0\n As As51 1 0.39944677 0.92246267 0.51188526 1.0\n As As52 1 0.33281202 0.66890703 0.60939576 1.0\n As As53 1 0.89882402 0.04300778 0.10195833 1.0\n As As54 1 0.83529255 0.93619990 0.29739520 1.0\n As As55 1 0.30685710 0.08977808 0.01775104 1.0\n As As56 1 0.46461065 0.60047583 0.18769078 1.0\n As As57 1 0.13117459 0.79278548 0.22007942 1.0\n As As58 1 0.99347739 0.23233505 0.39011287 1.0\n As As59 1 0.54829128 0.90590364 0.32623964 1.0\n As As60 1 0.88091230 0.69811316 0.90568571 1.0\n As As61 1 0.27115604 0.91143779 0.19936025 1.0\n As As62 1 0.51690968 0.66854326 0.66708512 1.0\n As As63 1 0.32339174 0.40591898 0.94276344 1.0\n As As64 1 0.61732971 0.94929797 0.78599312 1.0\n As As65 1 0.16159314 0.07831991 0.23831421 1.0\n As As66 1 0.73458442 0.17590067 0.93494307 1.0\n As As67 1 0.90661746 0.28666791 0.70546676 1.0\n As As68 1 0.57795895 0.12035778 0.18454449 1.0\n As As69 1 0.22762104 0.37853798 0.20583486 1.0\n As As70 1 0.15338960 0.11260462 0.41081082 1.0\n As As71 1 0.01956383 0.55005230 0.38206706 1.0\n As As72 1 0.05346762 0.73219202 0.61334344 1.0\n As As73 1 0.86402559 0.86189746 0.44940136 1.0\n As As74 1 0.71258120 0.26056698 0.47567222 1.0\n As As75 1 0.32167219 0.52119442 0.48689893 1.0\n As As76 1 0.02029195 0.78101098 0.07694722 1.0\n As As77 1 0.79494281 0.33688692 0.15336246 1.0\n As As78 1 0.67611678 0.35240615 0.88357576 1.0\n As As79 1 0.08556957 0.35326478 0.72083029 1.0\n As As80 1 0.52290824 0.10909474 0.85839104 1.0\n As As81 1 0.75681133 0.61699154 0.53761373 1.0\n As As82 1 0.40361664 0.30853708 0.25759644 1.0\n As As83 1 0.48022841 0.40075190 0.52877549 1.0\n As As84 1 0.36010445 0.05412378 0.77427987 1.0\n As As85 1 0.94266798 0.48615605 0.07133853 1.0\n As As86 1 0.04288695 0.04128133 0.60130645 1.0\n As As87 1 0.48446659 0.26245250 0.10011293 1.0\n As As88 1 0.71772283 0.62320253 0.26606631 1.0\n As As89 1 0.76213441 0.16251089 0.19651727 1.0\n As As90 1 0.04038571 0.92590120 0.97737289 1.0\n As As91 1 0.04287761 0.60282555 0.98300572 1.0\n As As92 1 0.21963632 0.61931512 0.73108355 1.0\n As As93 1 0.21030840 0.11770976 0.86839472 1.0\n As As94 1 0.94583381 0.85268250 0.83427601 1.0\n As As95 1 0.76844851 0.94226134 0.00716693 1.0\n As As96 1 0.23817750 0.27756120 0.47082014 1.0\n As As97 1 0.41962428 0.35226647 0.68089000 1.0\n As As98 1 0.11636001 0.89689650 0.69769556 1.0\n As As99 1 0.59351441 0.96338013 0.06669137 1.0\n", "composition": {"As": 50.0, "Ga": 50.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1244899"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.007699999999999818, "density": 4.982356331397643, "energy_above_hull": 0.4105011501999982, "formation_energy_per_atom": -0.03577590605000069, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 2410.385703393966}, "record_id": "mp-1244899", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.963009875070682, "alpha": 94.31759967248128, "b": 12.842173645527684, "beta": 92.61643445279532, "c": 14.579842254424927, "gamma": 85.34912945621934, "matrix": [[12.9497852, 0.50993719, -0.28749323], [0.52568048, 12.82032774, -0.53317972], [-0.32390123, -0.48035654, 14.5683268]], "pbc": [true, true, true], "volume": 2410.3857033939667}, "properties": {}, "sites": [{"abc": [0.95159311, 0.59193813, 0.22355504], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [12.561686940179976, 7.966707419425525, 2.6676368972567035]}, {"abc": [0.8197372, 0.77788586, 0.65820371], "label": "Ga", 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[8.654628829740423, 4.4383080365951795, 12.48994561491569]}, {"abc": [0.08556957, 0.35326478, 0.72083029], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.0603341327216018, 4.226349820642709, 10.288336943503499]}, {"abc": [0.52290824, 0.10909474, 0.85839104], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.550864448921745, 1.2529469301021314, 12.296821511073984]}, {"abc": [0.75681133, 0.61699154, 0.53761373], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.950750820917568, 8.037713727388388, 7.285587000505099]}, {"abc": [0.40361664, 0.30853708, 0.25759644], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [5.305504907698306, 4.037627486146723, 3.4722063549972266]}, {"abc": [0.48022841, 0.4007519, 0.52877549], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.258251175985592, 5.12865626156807, 7.35163893959]}, {"abc": [0.36010445, 0.05412378, 0.77427987], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.440936889456716, 0.505584850122303, 11.1475768874879]}, {"abc": [0.94266798, 0.48615605, 0.07133853], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [12.43980396402341, 6.6791134251685165, 0.5090638094685226]}, {"abc": [0.04288695, 0.04128133, 0.60130645], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.38231368099064494, 0.26226834511208164, 8.725688794796884]}, {"abc": [0.48446659, 0.2624525, 0.10011293], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.379277732087764, 3.5636846970717695, 1.1792626658960383]}, {"abc": [0.71772283, 0.62320253, 0.26606631], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.53578268167317, 8.227847554044063, 3.337521549459975]}, {"abc": [0.76213441, 0.16251089, 0.19651727], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.891253520219918, 2.377685194689351, 2.5571718171516404]}, {"abc": [0.04038571, 0.9259012, 0.97737289], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.6931421756584133, 11.42146355460264, 13.733405306203045]}, {"abc": [0.04287761, 0.60282555, 0.98300572], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.5537527020646005, 7.2780927825436645, 13.987007194677869]}, {"abc": [0.21963632, 0.61931512, 0.73108355], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.9330061745935554, 7.700642776051253, 10.257313857168661]}, {"abc": [0.2103084, 0.11770976, 0.86839472], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.5040522109596597, 1.1991826928726697, 12.527835374264296]}, {"abc": [0.94583381, 0.8526825, 0.83427601], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [12.42636019448672, 11.013235005872339, 11.427451721401061]}, {"abc": [0.76844851, 0.94226134, 0.00716693], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [10.444250157814372, 12.468516987683435, -0.6189082032638881]}, {"abc": [0.2381775, 0.2775612, 0.47082014], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.0777567468636042, 3.4537195835661976, 6.6425972418545625]}, {"abc": [0.41962428, 0.35226647, 0.68089], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [5.398682789247462, 4.4030836588912505, 9.610967557368387]}, {"abc": [0.11636001, 0.8968965, 0.69769556], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.7523336679506334, 11.222700750211718, 9.652597185132295]}, {"abc": [0.59351441, 0.96338013, 0.06669137], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [8.17071283499221, 12.621468439522653, 0.28729555015030805]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.96934715\n_cell_length_b 13.63101490\n_cell_length_c 13.18272457\n_cell_angle_alpha 87.61451738\n_cell_angle_beta 88.34906229\n_cell_angle_gamma 89.35110935\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga50 As50'\n_cell_volume 2327.40696357\n_cell_formula_units_Z 50\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 Ga Ga0 1 0.51664554 0.45544856 0.93827361 1.0\n Ga Ga1 1 0.29919319 0.62125282 0.10041775 1.0\n Ga Ga2 1 0.63660864 0.40790337 0.21921948 1.0\n Ga Ga3 1 0.05081116 0.87106004 0.91871206 1.0\n Ga Ga4 1 0.80110256 0.71747013 0.04990895 1.0\n Ga Ga5 1 0.13153869 0.37263698 0.66882411 1.0\n Ga Ga6 1 0.58189142 0.26098294 0.40503486 1.0\n Ga Ga7 1 0.02719478 0.64495125 0.80520950 1.0\n Ga Ga8 1 0.90866498 0.04236174 0.65704396 1.0\n Ga Ga9 1 0.97731034 0.62615393 -0.00030147 1.0\n Ga Ga10 1 0.02135160 0.30704585 0.03805874 1.0\n Ga Ga11 1 0.09902029 0.50241507 0.08491657 1.0\n Ga Ga12 1 0.44172820 0.25092502 0.55852813 1.0\n Ga Ga13 1 0.91887167 0.13193011 0.05839012 1.0\n Ga Ga14 1 0.65760039 0.76021369 0.59946822 1.0\n Ga Ga15 1 0.81337006 0.11432320 0.81941524 1.0\n Ga Ga16 1 0.89127862 0.41215739 0.39706543 1.0\n Ga Ga17 1 0.23137787 0.05796303 0.42088315 1.0\n Ga Ga18 1 0.48920139 0.51991987 0.74652505 1.0\n Ga Ga19 1 0.24655237 0.27477794 0.49570635 1.0\n Ga Ga20 1 0.76871288 0.02760858 0.99515001 1.0\n Ga Ga21 1 0.92734413 0.53752263 0.68217264 1.0\n Ga Ga22 1 0.38715940 0.12605614 0.72601034 1.0\n Ga Ga23 1 0.22996766 0.47571150 0.52792379 1.0\n Ga Ga24 1 0.47482658 0.44368649 0.49042014 1.0\n Ga Ga25 1 0.25193572 0.25701482 0.16539553 1.0\n Ga Ga26 1 0.00427776 0.18142728 0.86540893 1.0\n Ga Ga27 1 0.98258608 0.80657023 0.12994927 1.0\n Ga Ga28 1 0.03401682 0.07599996 0.38924078 1.0\n Ga Ga29 1 0.65794113 0.92112250 0.33071163 1.0\n Ga Ga30 1 0.78052267 0.79291880 0.43172002 1.0\n Ga Ga31 1 0.64482738 0.41051839 0.59500356 1.0\n Ga Ga32 1 0.80548997 0.70038684 0.25579493 1.0\n Ga Ga33 1 0.53342442 0.67220232 0.47310013 1.0\n Ga Ga34 1 0.78090796 0.91146624 0.16249211 1.0\n Ga Ga35 1 0.27639452 0.75992240 0.34328366 1.0\n Ga Ga36 1 0.56114087 0.33280703 0.77235540 1.0\n Ga Ga37 1 0.80419151 0.61612987 0.85573232 1.0\n Ga Ga38 1 0.83703734 0.47709891 0.05413333 1.0\n Ga Ga39 1 0.23942303 0.47812520 0.33502408 1.0\n Ga Ga40 1 0.51097481 0.67253694 0.11256430 1.0\n Ga Ga41 1 0.42244396 0.99974949 0.54593020 1.0\n Ga Ga42 1 0.58740052 0.12633800 0.77983125 1.0\n Ga Ga43 1 0.42306446 0.65162903 0.91539996 1.0\n Ga Ga44 1 0.65862237 0.94579297 0.84799792 1.0\n Ga Ga45 1 0.79767406 0.03678280 0.41347231 1.0\n Ga Ga46 1 0.12771285 0.00993993 0.09512117 1.0\n Ga Ga47 1 0.07889030 0.93806924 0.69160647 1.0\n Ga Ga48 1 0.36956637 0.80403626 0.52733804 1.0\n Ga Ga49 1 0.63607842 0.76101386 0.93540987 1.0\n As As50 1 0.13047469 0.02467481 0.85857615 1.0\n As As51 1 0.47122843 0.88368572 0.29980520 1.0\n As As52 1 0.35317503 0.29719590 0.79761359 1.0\n As As53 1 0.82439841 0.29333704 0.12863748 1.0\n As As54 1 0.06261008 0.19922392 0.65534668 1.0\n As As55 1 0.27018447 0.89334454 0.15301608 1.0\n As As56 1 0.91061365 0.41989898 0.86166518 1.0\n As As57 1 0.44919608 0.65298556 0.30104139 1.0\n As As58 1 0.74539244 0.19585576 0.31004396 1.0\n As As59 1 0.37526729 0.05130689 0.12963436 1.0\n As As60 1 0.76294069 0.29951955 0.82454844 1.0\n As As61 1 0.16285911 0.73194101 0.97575931 1.0\n As As62 1 0.74219346 0.91272782 0.66917367 1.0\n As As63 1 0.57358048 0.85478830 0.13267465 1.0\n As As64 1 0.22360231 0.10173618 0.61534042 1.0\n As As65 1 0.05185969 0.24851700 0.46913412 1.0\n As As66 1 0.11434796 0.37131153 0.22749716 1.0\n As As67 1 0.62794019 0.99916479 0.54114955 1.0\n As As68 1 0.62486574 0.08759441 0.22442626 1.0\n As As69 1 0.94841109 0.27403560 0.27453412 1.0\n As As70 1 0.79877748 0.51376915 0.25830980 1.0\n As As71 1 0.06243048 0.85990974 0.34584146 1.0\n As As72 1 0.38376861 0.57743055 0.59423741 1.0\n As As73 1 0.86130260 0.86567662 0.92453580 1.0\n As As74 1 0.83535564 0.19304393 0.54709897 1.0\n As As75 1 0.22778339 0.67551912 0.80616313 1.0\n As As76 1 0.68732727 0.53604978 0.44351080 1.0\n As As77 1 0.33405429 0.20764918 0.33291576 1.0\n As As78 1 0.24774848 0.83196283 0.70045482 1.0\n As As79 1 0.97671436 0.00351116 0.21963432 1.0\n As As80 1 0.47004222 0.07311289 0.35073938 1.0\n As As81 1 0.94139206 0.91625082 0.48546303 1.0\n As As82 1 0.44016414 0.46991629 0.30265768 1.0\n As As83 1 0.93437218 0.80751959 0.75419638 1.0\n As As84 1 0.24305413 0.14349927 0.02451875 1.0\n As As85 1 0.25187698 0.47646840 0.95666706 1.0\n As As86 1 0.64722642 0.17150191 0.59179634 1.0\n As As87 1 0.49372580 0.96933138 0.00251861 1.0\n As As88 1 0.36805469 0.38899814 0.07567013 1.0\n As As89 1 0.63513355 0.52923402 0.05787419 1.0\n As As90 1 0.34461410 0.84363135 0.98192363 1.0\n As As91 1 0.12759881 0.34947800 0.86538216 1.0\n As As92 1 0.74452886 0.58649597 0.61622134 1.0\n As As93 1 0.01977705 0.47538023 0.52713705 1.0\n As As94 1 0.61458947 0.66257928 0.76923204 1.0\n As As95 1 0.30779696 0.95609784 0.82483613 1.0\n As As96 1 0.82091062 0.34693972 0.64893096 1.0\n As As97 1 0.45817694 0.27036483 0.95176034 1.0\n As As98 1 0.16223875 0.63103393 0.24762006 1.0\n As As99 1 0.98938572 0.69528513 0.32834183 1.0\n", "composition": {"As": 50.0, "Ga": 50.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1244999"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.1599916380704105, "energy_above_hull": 0.46029392790000045, "formation_energy_per_atom": 0.01401687165000112, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 2327.4069635714036}, "record_id": "mp-1244999", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.969347149012842, "alpha": 87.61451737928756, "b": 13.63101490052464, "beta": 88.3490622878668, "c": 13.182724574634943, "gamma": 89.35110934719897, "matrix": [[12.96785643, 0.07250603, 0.18277844], [0.07442486, 13.62819199, 0.26722882], [0.19248184, 0.28935641, 13.17814292]], "pbc": [true, true, true], "volume": 2327.4069635714036}, "properties": {}, "sites": [{"abc": [0.51664554, 0.45544856, 0.93827361], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [6.914282514111265, 6.51589581765898, 12.580844377737998]}, {"abc": [0.29919319, 0.62125282, 0.10041775], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.945459580195477, 8.517302535339125, 1.5440221837419261]}, {"abc": [0.63660864, 0.40790337, 0.21921948], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.328003365697576, 5.6685759666129725, 3.1142675086369267]}, {"abc": [0.05081116, 0.87106004, 0.91871206], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.9005757371893436, 12.140492798933678, 12.34897836020536]}, {"abc": [0.80110256, 0.71747013, 0.04990895], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.45158716429336, 9.850346919577566, 0.995860248509087]}, {"abc": [0.13153869, 0.37263698, 0.66882411], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.8622447973067617, 5.281434197608136, 8.93748148693341]}, {"abc": [0.58189142, 0.26098294, 0.40503486], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.643269866297662, 3.7161156822043653, 5.513706641755507]}, {"abc": [0.02719478, 0.64495125, 0.8052095], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.5556466153189904, 9.024483774942906, 10.78848605250131]}, {"abc": [0.90866498, 0.04236174, 0.65704396], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.913058800559364, 0.8333174975280756, 8.836023854923141]}, {"abc": [0.97731034, 0.62615393, -0.00030147], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [12.72016356775288, 8.604119633887448, 0.34198482044723977]}, {"abc": [0.0213516, 0.30704585, 0.03805874], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.3070619440539006, 4.1970404536584125, 0.5874976273960218]}, {"abc": [0.09902029, 0.50241507, 0.08491657], 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"properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.1985157940478723, 8.683265289524467, 3.461456738665388]}, {"abc": [0.98938572, 0.69528513, 0.32834183], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [12.94515830889988, 9.642223483309628, 4.693574165667668]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.78616969\n_cell_length_b 13.16532651\n_cell_length_c 14.29959307\n_cell_angle_alpha 85.31146010\n_cell_angle_beta 96.71769229\n_cell_angle_gamma 88.74108691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga50 As50'\n_cell_volume 2381.37452948\n_cell_formula_units_Z 50\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 Ga Ga0 1 0.22722000 0.29601651 0.79647852 1.0\n Ga Ga1 1 0.86853328 0.19380583 0.63846918 1.0\n Ga Ga2 1 0.77521187 0.46401628 0.71159119 1.0\n Ga Ga3 1 0.36258231 0.03310318 0.96980466 1.0\n Ga Ga4 1 0.97662960 0.18260243 0.91330356 1.0\n Ga Ga5 1 0.11080179 0.93025977 0.15627945 1.0\n Ga Ga6 1 0.14425399 0.11548690 0.01848724 1.0\n Ga Ga7 1 0.82411185 0.60877276 0.09381605 1.0\n Ga Ga8 1 0.50004454 0.58571535 0.90989402 1.0\n Ga Ga9 1 0.28272300 0.23996106 0.97614960 1.0\n Ga Ga10 1 0.63263982 0.79705654 0.50634778 1.0\n Ga Ga11 1 0.33704150 0.22023116 0.67165340 1.0\n Ga Ga12 1 0.91576082 0.33944986 0.22480197 1.0\n Ga Ga13 1 0.67660853 0.98116848 0.83069178 1.0\n Ga Ga14 1 0.61591499 0.80161755 0.87037343 1.0\n Ga Ga15 1 0.10150126 0.08861723 0.38394188 1.0\n Ga Ga16 1 0.24014604 0.75605077 0.42088172 1.0\n Ga Ga17 1 0.13890592 0.35526650 0.47966567 1.0\n Ga Ga18 1 0.66012311 0.25168385 0.40642854 1.0\n Ga Ga19 1 0.56844154 0.97181799 0.13939523 1.0\n Ga Ga20 1 0.35035372 0.56717614 0.56333826 1.0\n Ga Ga21 1 0.61580744 0.49725844 0.22536037 1.0\n Ga Ga22 1 0.96120066 0.93175028 0.37152729 1.0\n Ga Ga23 1 0.33662409 0.88774039 0.75896436 1.0\n Ga Ga24 1 0.43697847 0.77814178 0.51012939 1.0\n Ga Ga25 1 0.40253741 0.50239736 0.12708050 1.0\n Ga Ga26 1 0.78552916 0.91363090 0.45279069 1.0\n Ga Ga27 1 0.47500905 0.03826124 0.76109832 1.0\n Ga Ga28 1 0.33620139 0.70902337 0.07448299 1.0\n Ga Ga29 1 0.12537197 0.20565693 0.61831068 1.0\n Ga Ga30 1 0.44611343 0.63709267 0.38241701 1.0\n Ga Ga31 1 0.43475871 0.38629330 0.54686304 1.0\n Ga Ga32 1 0.84012960 0.71190134 0.76361169 1.0\n Ga Ga33 1 0.03429418 0.74390885 0.31900442 1.0\n Ga Ga34 1 0.79041825 0.36143932 0.57437033 1.0\n Ga Ga35 1 0.41260417 0.09078969 0.15004019 1.0\n Ga Ga36 1 0.97097293 0.62472910 0.47480769 1.0\n Ga Ga37 1 0.43366212 0.20499506 0.85135324 1.0\n Ga Ga38 1 0.57407796 0.21764018 0.99453430 1.0\n Ga Ga39 1 0.84207728 0.01769750 0.04910231 1.0\n Ga Ga40 1 0.52295615 0.32820569 0.26187694 1.0\n Ga Ga41 1 0.75633434 0.26805876 0.05103976 1.0\n Ga Ga42 1 0.27478467 0.88347571 0.27879197 1.0\n Ga Ga43 1 0.60915862 0.10968434 0.27036176 1.0\n Ga Ga44 1 0.60859871 0.11394663 0.52155893 1.0\n Ga Ga45 1 0.98473143 0.93858457 0.61052844 1.0\n Ga Ga46 1 0.54982982 0.67819784 0.75031027 1.0\n Ga Ga47 1 0.77838663 0.67208768 0.48170913 1.0\n Ga Ga48 1 0.26097882 0.21121811 0.39926955 1.0\n Ga Ga49 1 0.07022525 0.92352044 0.83914911 1.0\n As As50 1 0.79104247 0.71539000 0.92878104 1.0\n As As51 1 0.78992815 0.24892598 0.88312698 1.0\n As As52 1 0.15660741 0.01714542 0.69313176 1.0\n As As53 1 0.41262556 0.14620713 0.53890301 1.0\n As As54 1 0.59124701 0.97852513 0.41117033 1.0\n As As55 1 0.47742646 0.38013010 0.74546479 1.0\n As As56 1 0.04657878 0.41998401 0.00898174 1.0\n As As57 1 0.29973236 0.52755901 0.30926690 1.0\n As As58 1 0.95155387 0.43046671 0.50650786 1.0\n As As59 1 0.75926275 0.43390777 0.13460667 1.0\n As As60 1 0.18387659 0.68542399 0.91343481 1.0\n As As61 1 0.12897203 0.11657594 0.19768317 1.0\n As As62 1 0.24007807 0.41673847 0.01692056 1.0\n As As63 1 0.44694128 0.27028656 0.10143600 1.0\n As As64 1 0.39973601 0.95670786 0.58147544 1.0\n As As65 1 0.70129918 0.63656586 0.65660935 1.0\n As As66 1 0.01914780 0.61120498 0.16117922 1.0\n As As67 1 0.88233809 0.00038828 0.87879491 1.0\n As As68 1 0.37264410 0.71916012 0.66599566 1.0\n As As69 1 0.03549752 0.73468820 0.76109020 1.0\n As As70 1 0.20578048 0.97023489 0.53581842 1.0\n As As71 1 0.09756144 0.81165019 0.52701713 1.0\n As As72 1 0.29625390 0.46263837 0.73015497 1.0\n As As73 1 0.64648588 0.67773868 0.14534989 1.0\n As As74 1 0.61805939 0.40982994 0.48447893 1.0\n As As75 1 0.85103889 0.23024286 0.37282211 1.0\n As As76 1 0.90028124 0.16304847 0.14631401 1.0\n As As77 1 0.94156285 0.82657280 0.96801882 1.0\n As As78 1 0.19569603 0.93012830 0.99618383 1.0\n As As79 1 0.64581211 0.03496852 0.99917210 1.0\n As As80 1 0.31025779 0.07004150 0.28441275 1.0\n As As81 1 0.02620796 0.61344661 0.98165847 1.0\n As As82 1 0.18664804 0.56376280 0.43847960 1.0\n As As83 1 0.63500795 0.56849241 0.38720043 1.0\n As As84 1 0.80055409 0.89441688 0.64271683 1.0\n As As85 1 0.58289245 0.41224326 0.90519993 1.0\n As As86 1 0.09080473 0.62965702 0.63657169 1.0\n As As87 1 0.51730280 0.73482365 0.00801178 1.0\n As As88 1 0.08180736 0.42657759 0.18614892 1.0\n As As89 1 0.72967035 0.06391235 0.67197845 1.0\n As As90 1 0.37737069 0.35935664 0.36664818 1.0\n As As91 1 0.30095628 0.53589975 0.88837697 1.0\n As As92 1 0.96687439 0.12118791 0.51064103 1.0\n As As93 1 0.98001363 0.45905700 0.67664813 1.0\n As As94 1 0.81360102 0.08494339 0.27682382 1.0\n As As95 1 0.60806820 0.81490165 0.25059599 1.0\n As As96 1 0.02567126 0.27287497 0.75064760 1.0\n As As97 1 0.77358681 0.43675224 0.88339279 1.0\n As As98 1 0.92887707 0.85978587 0.13707058 1.0\n As As99 1 0.42128626 0.76705438 0.23921761 1.0\n", "composition": {"As": 50.0, "Ga": 50.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1245074"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.0430540520784435, "energy_above_hull": 0.4125196341999988, "formation_energy_per_atom": -0.03375742205000051, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 2381.3745294809473}, "record_id": "mp-1245074", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.78616969112768, "alpha": 85.31146009595957, "b": 13.165326513432182, "beta": 96.71769229069514, "c": 14.299593069989, "gamma": 88.74108690823795, "matrix": [[12.76094147, 0.15141306, -0.78840488], [0.16742237, 13.15297823, 0.54493636], [-0.80170061, 0.58913311, 14.26494165]], "pbc": [true, true, true], "volume": 2381.374529480948}, "properties": {}, "sites": [{"abc": [0.22722, 0.29601651, 0.79647852], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.3105635911408315, 4.397134654779575, 11.343888415904063]}, {"abc": [0.86853328, 0.19380583, 0.63846918], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.603888651133339, 3.056774478126268, 8.52858156517592]}, {"abc": [0.77521187, 0.46401628, 0.71159119], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.399636914141807, 6.639795161403907, 9.79248532526608]}, {"abc": [0.36258231, 0.03310318, 0.96980466], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.85494086131469, 1.0616491383810327, 13.566384350606041]}, {"abc": [0.9766296, 0.18260243, 0.91330356], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.7610888739007, 3.0876976294345466, 12.357749153076183]}, {"abc": [0.11080179, 0.93025977, 0.15627945], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.4443921219748217, 12.344532739539774, 2.6488929363135947]}, {"abc": [0.14425399, 0.1154869, 0.01848724], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.845330582120702, 1.551730064789813, 0.21292186110775882]}, {"abc": [0.82411185, 0.60877276, 0.09381605], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.54315287634127, 8.187226297592192, 1.0202890867792083]}, {"abc": [0.50004454, 0.58571535, 0.90989402], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.7496383685061, 8.315663215237524, 12.904525138255703]}, {"abc": [0.282723, 0.23996106, 0.9761496], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.8654067748244665, 3.7740926024633596, 13.832580399360742]}, {"abc": [0.63263982, 0.79705654, 0.50634778], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.800585485463989, 10.87776349209617, 7.158590304558511]}, {"abc": [0.3370415, 0.22023116, 0.6716534], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.79937353672748, 3.3434213942937108, 9.435383363350567]}, {"abc": [0.91576082, 0.33944986, 0.22480197], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.562577848118373, 4.735873050461084, 2.6697752565651585]}, {"abc": [0.67660853, 0.98116848, 0.83069178], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.132465294975653, 13.497123057154429, 11.851002683970943]}, {"abc": [0.61591499, 0.80161755, 0.87037343], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.296084938181438, 11.149681562948974, 12.367066358688326]}, {"abc": [0.10150126, 0.08861723, 0.38394188], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.0022817052601405, 1.4071419871870054, 5.445175177230637]}, {"abc": [0.24014604, 0.75605077, 0.42088172], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.853648240784154, 10.228635921993769, 6.22652042208196]}, {"abc": [0.13890592, 0.3552665, 0.47966567], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.4475016141330488, 4.976431638674943, 6.926486322209207]}, {"abc": [0.66012311, 0.25168385, 0.40642854], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.140095867922687, 3.6497839697173613, 5.414386807759701]}, {"abc": [0.56844154, 0.97181799, 0.13939523], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.30480005122901, 12.950492684363935, 2.069881696160731]}, {"abc": [0.35035372, 0.56717614, 0.56333826], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.114172661604681, 7.844984771918805, 8.068841726748825]}, {"abc": [0.61580744, 0.49725844, 0.22536037], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.760863339059013, 6.766437980513778, 3.0002211417089817]}, {"abc": [0.96120066, 0.93175028, 0.37152729], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [12.123967548286487, 12.619708509648598, 5.049744428241589]}, {"abc": [0.33662409, 0.88774039, 0.75896436], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.835805719540277, 12.174530340884285, 11.044948251299616]}, {"abc": [0.43697847, 0.77814178, 0.51012939], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.297563977181842, 10.601580253523371, 7.3564877732542815]}, {"abc": [0.40253741, 0.50239736, 0.1270805], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.118988370819231, 6.743838290087403, 1.769208047558274]}, {"abc": [0.78552916, 0.9136309, 0.45279069], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.814051311946178, 12.402660699168882, 6.337588446416462]}, {"abc": [0.47500905, 0.03826124, 0.76109832], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.457795484836268, 1.0235600508383733, 10.503373612503552]}, {"abc": [0.33620139, 0.70902337, 0.07448299], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.349239574395806, 9.420554626948187, 1.1838053041314838]}, {"abc": [0.12537197, 0.20565693, 0.61831068], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.1385958924506052, 3.0882513706091768, 8.833391837651584]}, {"abc": [0.44611343, 0.63709267, 0.38241701], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": 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"properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [11.887403743543953, 11.530141767189049, 1.6915011931007886]}, {"abc": [0.42128626, 0.76705438, 0.23921761], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [5.312650464333941, 10.29376881767477, 3.4982769268007647]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.76635865\n_cell_length_b 12.70999271\n_cell_length_c 13.52826197\n_cell_angle_alpha 92.14585441\n_cell_angle_beta 92.31059652\n_cell_angle_gamma 96.82493757\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga50 As50'\n_cell_volume 2346.23138835\n_cell_formula_units_Z 50\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 Ga Ga0 1 0.12024896 0.42306587 0.93960927 1.0\n Ga Ga1 1 0.88441342 0.62108789 0.62941520 1.0\n Ga Ga2 1 0.95724414 0.24232381 0.62770773 1.0\n Ga Ga3 1 0.36443114 0.16666979 0.79515588 1.0\n Ga Ga4 1 0.99680630 0.31686387 0.80815286 1.0\n Ga Ga5 1 0.88256342 0.63631738 0.92454824 1.0\n Ga Ga6 1 0.82081119 0.34468860 0.04686512 1.0\n Ga Ga7 1 0.72919514 0.58909267 0.01297250 1.0\n Ga Ga8 1 0.48148804 0.71130338 0.31597586 1.0\n Ga Ga9 1 0.11423983 0.37044806 0.14541877 1.0\n Ga Ga10 1 0.99529148 0.59263524 0.33541435 1.0\n Ga Ga11 1 0.54279508 0.82976657 0.96523269 1.0\n Ga Ga12 1 0.79137412 0.15016129 0.41067787 1.0\n Ga Ga13 1 0.93622473 0.82108724 0.58265225 1.0\n Ga Ga14 1 0.59756359 0.79258058 0.78619922 1.0\n Ga Ga15 1 0.84096083 0.22725280 0.19385766 1.0\n Ga Ga16 1 0.71220367 0.63967194 0.48425300 1.0\n Ga Ga17 1 0.84606105 0.68782043 0.35414523 1.0\n Ga Ga18 1 0.76894970 0.99078019 0.68622287 1.0\n Ga Ga19 1 0.54312494 0.21043185 0.32453334 1.0\n Ga Ga20 1 0.35672338 0.44374355 0.81646067 1.0\n Ga Ga21 1 0.36722817 0.22349004 0.39354200 1.0\n Ga Ga22 1 0.08277058 0.83190736 0.47069268 1.0\n Ga Ga23 1 0.54464909 0.74300344 0.13633214 1.0\n Ga Ga24 1 0.08633522 0.70655613 0.74747276 1.0\n Ga Ga25 1 0.51689078 0.48033063 0.37203996 1.0\n Ga Ga26 1 0.35033834 0.92815313 0.52528283 1.0\n Ga Ga27 1 0.67419834 0.98643607 0.05309964 1.0\n Ga Ga28 1 0.17635318 0.67877743 0.03095987 1.0\n Ga Ga29 1 0.97239818 0.10123653 0.20192603 1.0\n Ga Ga30 1 0.50886503 0.01001283 0.34167027 1.0\n Ga Ga31 1 0.54320265 0.33715841 0.56818003 1.0\n Ga Ga32 1 0.75200388 0.74019110 0.70867369 1.0\n Ga Ga33 1 0.28565160 0.58267795 0.30316544 1.0\n Ga Ga34 1 0.79205587 0.38722299 0.56228194 1.0\n Ga Ga35 1 0.39248090 0.66785925 0.93962786 1.0\n Ga Ga36 1 0.60060612 0.56446091 0.22977201 1.0\n Ga Ga37 1 0.68736121 0.52547636 0.65806271 1.0\n Ga Ga38 1 0.31255976 0.41599424 0.10692934 1.0\n Ga Ga39 1 0.76487603 0.17910864 0.82543009 1.0\n Ga Ga40 1 0.35573405 0.44809290 0.55415470 1.0\n Ga Ga41 1 0.64365877 0.43938389 0.82007699 1.0\n Ga Ga42 1 0.23280854 0.69781997 0.53651299 1.0\n Ga Ga43 1 0.25808313 0.26330112 0.97898424 1.0\n Ga Ga44 1 0.43873197 0.73336845 0.55999689 1.0\n Ga Ga45 1 0.94132716 0.34069760 0.44875834 1.0\n Ga Ga46 1 0.54890808 0.08982010 0.94827959 1.0\n Ga Ga47 1 0.82610530 0.00754286 0.93889152 1.0\n Ga Ga48 1 0.31297327 0.78610377 0.36902806 1.0\n Ga Ga49 1 0.12976232 0.86088726 0.02560111 1.0\n As As50 1 0.36514099 0.11252732 0.98487382 1.0\n As As51 1 0.98035418 0.03006850 0.63847984 1.0\n As As52 1 0.32859404 0.86241792 0.79931737 1.0\n As As53 1 0.28145331 0.03662837 0.37341428 1.0\n As As54 1 0.19533800 0.85024106 0.65557086 1.0\n As As55 1 0.54462651 0.25974148 0.83567203 1.0\n As As56 1 0.81583793 0.38298120 0.30572150 1.0\n As As57 1 0.12867414 0.74594204 0.31159935 1.0\n As As58 1 0.71445259 0.84608505 0.53452994 1.0\n As As59 1 0.74923264 0.68318596 0.18394129 1.0\n As As60 1 0.21749288 0.58661984 0.86655266 1.0\n As As61 1 0.23075395 0.02845111 0.08937383 1.0\n As As62 1 0.31767446 0.62056654 0.12011788 1.0\n As As63 1 0.35295319 0.38857967 0.29102647 1.0\n As As64 1 0.41876849 0.00218115 0.70159326 1.0\n As As65 1 0.54611187 0.86086619 0.45248610 1.0\n As As66 1 0.95698791 0.54724928 0.78390128 1.0\n As As67 1 0.58750679 0.98979327 0.77912748 1.0\n As As68 1 0.20296459 0.44410108 0.43151566 1.0\n As As69 1 0.99968978 0.63052491 0.07135036 1.0\n As As70 1 0.76366080 0.18142549 0.61844683 1.0\n As As71 1 0.01334774 0.55036134 0.51659808 1.0\n As As72 1 0.25420903 0.55538957 0.66841889 1.0\n As As73 1 0.72830509 0.87696282 0.20530883 1.0\n As As74 1 0.64805447 0.35942576 0.41244476 1.0\n As As75 1 0.12638219 0.02987324 0.52177614 1.0\n As As76 1 0.01449176 0.80671077 0.16699369 1.0\n As As77 1 0.09548926 0.15860710 0.06133360 1.0\n As As78 1 0.42157740 0.71535705 0.74607271 1.0\n As As79 1 0.59036436 0.18560035 0.67038458 1.0\n As As80 1 0.66872591 0.39918612 0.13925264 1.0\n As As81 1 0.85461860 0.82454966 0.86369980 1.0\n As As82 1 0.08364692 0.30225354 0.33482193 1.0\n As As83 1 0.52697293 0.56522855 0.54905726 1.0\n As As84 1 0.08989057 0.03563845 0.79456891 1.0\n As As85 1 0.56342076 0.22077533 0.13978872 1.0\n As As86 1 0.84950166 0.88068189 0.41712051 1.0\n As As87 1 0.50635092 0.46906519 0.07564952 1.0\n As As88 1 0.95965443 0.47198329 0.17473618 1.0\n As As89 1 0.03499443 0.85524410 0.86024318 1.0\n As As90 1 0.10466832 0.10668011 0.34964698 1.0\n As As91 1 0.55970699 0.57152916 0.92931268 1.0\n As As92 1 0.36817143 0.25783643 0.57751569 1.0\n As As93 1 0.21697987 0.27289106 0.79457869 1.0\n As As94 1 0.88505247 0.93005223 0.11583683 1.0\n As As95 1 0.67933905 0.10365457 0.21713389 1.0\n As As96 1 0.11283129 0.42419696 0.59939516 1.0\n As As97 1 0.81972661 0.38327614 0.86829239 1.0\n As As98 1 0.98197803 0.13152618 0.90708396 1.0\n As As99 1 0.35376278 0.93066927 0.23863043 1.0\n", "composition": {"As": 50.0, "Ga": 50.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1245274"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.118591682835742, "energy_above_hull": 0.4280643436000009, "formation_energy_per_atom": -0.018212712649999505, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4e-07, "volume": 2346.23138834977}, "record_id": "mp-1245274", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 13.76635865072383, "alpha": 92.14585441284088, "b": 12.709992706040643, "beta": 92.3105965240459, "c": 13.528261971649316, "gamma": 96.82493756674955, "matrix": [[13.73919965, -0.81875186, -0.27689144], [-0.76211527, 12.68502138, -0.23092746], [-0.29058824, -0.27883148, 13.52226621]], "pbc": [true, true, true], "volume": 2346.2313883497695}, "properties": {}, "sites": [{"abc": [0.12024896, 0.42306587, 0.93960927], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.0566601053450444, 5.006152903059416, 12.574653247859075]}, {"abc": [0.88441342, 0.62108789, 0.6294152], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.494891330340975, 6.978897259124631, 8.122807136726806]}, {"abc": [0.95724414, 0.24232381, 0.62770773], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [12.784685192871878, 2.115112615270617, 8.16701909683782]}, {"abc": [0.36443114, 0.16666979, 0.79515588], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.6489076514355565, 1.5941166849820876, 10.61291299340794]}, {"abc": [0.9968063, 0.31686387, 0.80815286], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [13.218994257001135, 2.97794949529479, 10.578878410819918]}, {"abc": [0.88256342, 0.63631738, 0.92454824], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.372104993445712, 7.0913059739820286, 12.110670012694591]}, {"abc": [0.82081119, 0.3446886, 0.04686512], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.000977916170973, 3.6872741011509778, 0.3268489733474256]}, {"abc": [0.72919514, 0.58909267, 0.0129725], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.56583143707423, 6.872006095199024, -0.1625279679340948]}, {"abc": [0.48148804, 0.71130338, 0.31597586], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.981346274106688, 8.540575337960439, 3.9751302952824985]}, {"abc": [0.11423983, 0.37044806, 0.14541877], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.2449827246469185, 4.565060157122059, 1.8492126592789788]}, {"abc": [0.99529148, 0.59263524, 0.33541435], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [13.125384522082623, 6.60916985982554, 4.123118689557492]}, {"abc": [0.54279508, 0.82976657, 0.96523269], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [6.544706931047632, 9.812054940013338, 12.710222191045277]}, {"abc": [0.79137412, 0.15016129, 0.41067787], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.639068661000909, 1.1423502230971696, 5.299494399740216]}, {"abc": [0.93622473, 0.82108724, 0.58265225], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [12.067903467271648, 9.486511665986862, 7.4299346279305505]}, {"abc": [0.59756359, 0.79258058, 0.78619922], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.377547456228114, 9.345428209804577, 10.282706283822959]}, {"abc": [0.84096083, 0.2272528, 0.19385766], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [11.324603155939535, 2.1401147646680836, 2.336061118283485]}, {"abc": [0.71220367, 0.63967194, 0.484253], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.156886433343471, 7.396109174890311, 6.203277062894073]}, {"abc": [0.84606105, 0.68782043, 0.35414523], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.99709279022757, 7.9335559631739, 4.395742389763258]}, {"abc": [0.7689497, 0.99078019, 0.68622287], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.610256441054053, 11.747148357457071, 8.837574385114637]}, {"abc": [0.54312494, 0.21043185, 0.32453334], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.207423087283, 2.1341578499440215, 4.189445078140327]}, {"abc": [0.35672338, 0.44374355, 0.81646067], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.3256561330992875, 5.109173551128721, 10.83915230847221]}, {"abc": [0.36722817, 0.22349004, 0.393542], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.7607372954111495, 2.4245752900829993, 5.168287364743457]}, {"abc": [0.08277058, 0.83190736, 0.47069268], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.3664144640228265, 10.353750144861511, 6.149803003372401]}, {"abc": [0.54464909, 0.74300344, 0.13633214], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [6.877171802796256, 8.94106837396097, 1.5211309220637372]}, {"abc": [0.08633522, 0.70655613, 0.74747276], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.43049281484522556, 8.683573557331066, 9.920456949606592]}, {"abc": [0.51689078, 0.48033063, 0.37203996], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [6.627487878706436, 5.566062570811077, 4.776779215134728]}, {"abc": [0.35033834, 0.92815313, 0.52528283], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.9533677119663673, 11.340336741552118, 6.791672530550414]}, {"abc": [0.67419834, 0.98643607, 0.05309964], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.495737474200558, 11.946155641860598, 0.30355254242947255]}, {"abc": [0.17635318, 0.67877743, 0.03095987], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.896648330464102, 8.45728413129683, 0.21306857019298567]}, {"abc": [0.97239818, 0.10123653, 0.20192603], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [13.224141499253937, 0.43173139515597225, 2.4378705053427536]}, {"abc": [0.50886503, 0.01001283, 0.34167027], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [6.884481949014701, -0.38488965423325006, 4.476943738660921]}, {"abc": [0.54320265, 0.33715841, 0.56818003], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.041109651168305, 3.673686980581033, 7.454814321656531]}, {"abc": [0.75200388, 0.7401911, 0.70867369], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [9.561888264555138, 8.57603481948874, 9.203720404346623]}, {"abc": [0.2856516, 0.58267795, 0.30316544], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.3924602879162182, 7.072872406272544, 3.885832963497971]}, {"abc": [0.79205587, 0.38722299, 0.56228194], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.423712658982003, 4.106652784683637, 7.294592165816189]}, {"abc": [0.3924809, 0.66785925, 0.93962786], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.610342905183571, 7.888466571338258, 12.442996419439108]}, {"abc": [0.60060612, 0.56446091, 0.22977201], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [7.7548940708756, 6.604383664035998, 2.8103860691715807]}, {"abc": [0.68736121, 0.52547636, 0.65806271], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.852094053167027, 5.9194119927431155, 8.586827791152142]}, {"abc": [0.31255976, 0.41599424, 0.10692934], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.9462129739450775, 4.991171677368074, 1.2633173858893165]}, {"abc": [0.76487603, 0.17910864, 0.82543009], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.132422777040315, 1.4155973618795743, 10.908536686056822]}, {"abc": [0.35573405, 0.4480929, 0.5541547], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.384971854823772, 5.238294326473413, 7.291450706320121]}, {"abc": [0.64365877, 0.43938389, 0.82007699], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.270190446353833, 4.817933942699111, 10.80960996209896]}, {"abc": [0.23280854, 0.69781997, 0.53651299], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.5108793909358313, 8.51165210265115, 7.029262990808794]}, {"abc": [0.25808313, 0.26330112, 0.97898424], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [3.0607085379174643, 2.8557026693199488, 13.105821040312367]}, {"abc": [0.43873197, 0.73336845, 0.55999689], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.306186323716005, 8.787437089554398, 7.281590983002113]}, {"abc": [0.94132716, 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0.90708396], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [13.12776616443229, 0.6114925037370316, 11.963556464495026]}, {"abc": [0.35376278, 0.93066927, 0.23863043], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.08179700450813, 11.449377977565286, 2.913953224073013]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.07351306\n_cell_length_b 13.77612992\n_cell_length_c 14.24261395\n_cell_angle_alpha 89.13740435\n_cell_angle_beta 93.94344961\n_cell_angle_gamma 89.82465601\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga50 As50'\n_cell_volume 2363.02468990\n_cell_formula_units_Z 50\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 Ga Ga0 1 0.94912866 0.34168295 0.26585453 1.0\n Ga Ga1 1 0.08701541 0.74423279 0.30802576 1.0\n Ga Ga2 1 0.50524684 0.35647407 0.94475184 1.0\n Ga Ga3 1 0.09421904 0.67320741 0.93130870 1.0\n Ga Ga4 1 0.87662671 0.76708581 0.13052577 1.0\n Ga Ga5 1 0.19345374 0.46394682 0.40378486 1.0\n Ga Ga6 1 0.12071150 0.30897664 0.49286276 1.0\n Ga Ga7 1 0.71903150 0.48622079 0.87977653 1.0\n Ga Ga8 1 0.71269032 0.21025216 0.42211211 1.0\n Ga Ga9 1 0.89394311 0.00204870 0.08767455 1.0\n Ga Ga10 1 0.95999183 0.48140743 0.55392707 1.0\n Ga Ga11 1 0.89457463 0.57801514 0.04770253 1.0\n Ga Ga12 1 0.40315269 0.19122107 0.81278615 1.0\n Ga Ga13 1 0.01032132 0.12284997 0.18314183 1.0\n Ga Ga14 1 0.69434499 0.81947333 0.58475551 1.0\n Ga Ga15 1 0.08574150 0.84478520 0.79481581 1.0\n Ga Ga16 1 0.48662975 0.39137474 0.42418436 1.0\n Ga Ga17 1 0.63942421 0.06045764 0.33993706 1.0\n Ga Ga18 1 0.55223351 0.95266028 0.55072887 1.0\n Ga Ga19 1 0.09703250 0.10195440 0.55174360 1.0\n Ga Ga20 1 0.20852044 0.27139776 0.78831957 1.0\n Ga Ga21 1 0.84218162 0.03499637 0.84237667 1.0\n Ga Ga22 1 0.94939447 0.71298550 0.60497255 1.0\n Ga Ga23 1 0.02268768 0.52253310 0.28546582 1.0\n Ga Ga24 1 0.24550736 0.31142303 0.29721420 1.0\n Ga Ga25 1 0.62002762 0.20708909 0.20283159 1.0\n Ga Ga26 1 0.37636959 0.65270233 0.04734985 1.0\n Ga Ga27 1 0.02590626 0.08366314 0.75969560 1.0\n Ga Ga28 1 0.21652837 0.01117073 0.28056003 1.0\n Ga Ga29 1 0.86328247 0.04795097 0.62173182 1.0\n Ga Ga30 1 0.08688544 0.64990126 0.12464991 1.0\n Ga Ga31 1 0.46643565 0.20363238 0.63541848 1.0\n Ga Ga32 1 0.69521648 0.62285072 0.10716497 1.0\n Ga Ga33 1 0.53493703 0.63864163 0.41394024 1.0\n Ga Ga34 1 0.51126427 0.74155797 0.26776679 1.0\n Ga Ga35 1 0.28498618 0.72547984 0.37776391 1.0\n Ga Ga36 1 0.45422474 0.60659756 0.86011310 1.0\n Ga Ga37 1 0.79876082 0.76943822 0.83217064 1.0\n Ga Ga38 1 0.06321925 0.37913878 0.99359756 1.0\n Ga Ga39 1 0.10371285 0.63179342 0.49591559 1.0\n Ga Ga40 1 0.28353623 0.57169181 0.26534636 1.0\n Ga Ga41 1 0.13052997 0.66358067 0.73034368 1.0\n Ga Ga42 1 0.47810106 0.39404174 0.68374265 1.0\n Ga Ga43 1 0.38664541 0.91661168 0.11828953 1.0\n Ga Ga44 1 0.62933436 0.26327618 0.83479620 1.0\n Ga Ga45 1 0.85615470 0.19302105 0.96328955 1.0\n Ga Ga46 1 0.14680476 0.07066757 0.97111047 1.0\n Ga Ga47 1 0.11864200 0.48704262 0.84146503 1.0\n Ga Ga48 1 0.22607399 0.50662614 0.65983389 1.0\n Ga Ga49 1 0.60550374 0.98104088 0.96786623 1.0\n As As50 1 0.34500811 0.30534877 0.03303090 1.0\n As As51 1 0.81632549 0.96337569 0.36354634 1.0\n As As52 1 0.36314149 0.49867774 0.52658333 1.0\n As As53 1 0.92102197 0.23802294 0.41166360 1.0\n As As54 1 0.98220111 0.07850475 0.35616880 1.0\n As As55 1 0.21854204 0.12526223 0.13309248 1.0\n As As56 1 0.53831156 0.75463214 0.09996956 1.0\n As As57 1 0.68236897 0.49063113 0.24074898 1.0\n As As58 1 0.10369360 0.29062647 0.15670067 1.0\n As As59 1 0.58362939 0.00840037 0.15069084 1.0\n As As60 1 0.83979207 0.38240714 0.00824921 1.0\n As As61 1 0.37724342 0.87975656 0.31089678 1.0\n As As62 1 0.59290715 0.72955513 0.79982293 1.0\n As As63 1 0.35552180 0.26850834 0.49602184 1.0\n As As64 1 0.22957073 0.99142011 0.81888285 1.0\n As As65 1 0.46116012 0.01718142 0.40210515 1.0\n As As66 1 0.05288368 0.21585618 0.89203004 1.0\n As As67 1 0.64154050 0.08715407 0.79063316 1.0\n As As68 1 0.61620613 0.16693882 0.01728825 1.0\n As As69 1 0.22404694 0.15734776 0.40205834 1.0\n As As70 1 0.67317274 0.36261356 0.50159090 1.0\n As As71 1 0.89997587 0.67212161 0.30632810 1.0\n As As72 1 0.39411462 0.67954349 0.52919875 1.0\n As As73 1 0.87736140 0.86052563 0.69381601 1.0\n As As74 1 0.64135177 0.10807653 0.61307184 1.0\n As As75 1 0.62309785 0.65617557 0.64698106 1.0\n As As76 1 0.76426466 0.34572575 0.16595357 1.0\n As As77 1 0.24258655 0.52896644 0.09490173 1.0\n As As78 1 0.51733405 0.89715107 0.76945780 1.0\n As As79 1 0.72782476 0.59498734 0.48661606 1.0\n As As80 1 0.30878786 0.06277726 0.67006587 1.0\n As As81 1 0.82380209 0.74863529 0.45067216 1.0\n As As82 1 0.42580888 0.29272125 0.19941385 1.0\n As As83 1 0.79710795 0.45437125 0.40209208 1.0\n As As84 1 0.17906805 0.82586917 0.09700386 1.0\n As As85 1 0.35444269 0.45459204 0.80927519 1.0\n As As86 1 0.38130323 0.89833149 0.63247047 1.0\n As As87 1 0.39784752 0.89899739 0.90927011 1.0\n As As88 1 0.47959410 0.45852637 0.25852661 1.0\n As As89 1 0.57095477 0.52331161 0.99004448 1.0\n As As90 1 0.76155668 0.91740440 0.19870045 1.0\n As As91 1 0.30686293 0.73139495 0.89031989 1.0\n As As92 1 0.88042543 0.60355079 0.85860594 1.0\n As As93 1 0.08836419 0.36633500 0.66438148 1.0\n As As94 1 0.82020972 0.57810011 0.67119683 1.0\n As As95 1 0.05207889 0.90493388 0.97194852 1.0\n As As96 1 0.68610738 0.39728985 0.72887884 1.0\n As As97 1 0.40869925 0.13839249 0.99021755 1.0\n As As98 1 0.05945756 0.89877376 0.21323001 1.0\n As As99 1 0.79101974 0.89874736 0.95806324 1.0\n", "composition": {"As": 50.0, "Ga": 50.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-1245314"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.082215400349793, "energy_above_hull": 0.4098411750000004, "formation_energy_per_atom": 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[9.467569053850452, 6.290911044634108, 5.408701712296507]}, {"abc": [0.17906805, 0.82586917, 0.09700386], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.164781335122393, 11.384541546147272, 1.3944157576600016]}, {"abc": [0.35444269, 0.45459204, 0.80927519], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.9498594255401493, 6.336733659103501, 11.40976708619156]}, {"abc": [0.38130323, 0.89833149, 0.63247047], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.37585498067712, 12.432311398988643, 8.9321354083237]}, {"abc": [0.39784752, 0.89899739, 0.90927011], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.455093669654682, 12.467856707101683, 12.864991326824537]}, {"abc": [0.4795941, 0.45852637, 0.25852661], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [5.699551762726083, 6.337108961334375, 3.51213900285202]}, {"abc": [0.57095477, 0.52331161, 0.99004448], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.487251562778225, 7.29884840721099, 13.891108034270102]}, {"abc": [0.76155668, 0.9174044, 0.19870045], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.153239683623788, 12.650255704840383, 2.5836724787768124]}, {"abc": [0.30686293, 0.73139495, 0.89031989], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.356184986090289, 10.158007210211732, 12.617729665084699]}, {"abc": [0.88042543, 0.60355079, 0.85860594], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [10.282609449972451, 8.388953230995314, 11.88636099367991]}, {"abc": [0.08836419, 0.366335, 0.66438148], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.797758167556148, 5.109339561480253, 9.459762714409448]}, {"abc": [0.82020972, 0.57810011, 0.67119683], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.63620937300437, 8.02091977964066, 9.243326522791879]}, {"abc": [0.05207889, 0.90493388, 0.97194852], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.2565819571459236, 12.55859031714924, 13.917706020442132]}, {"abc": [0.68610738, 0.39728985, 0.72887884], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [7.9830215948832794, 5.536834014309551, 10.105356877888882]}, {"abc": [0.40869925, 0.13839249, 0.99021755], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.507908113866074, 1.997788433144409, 13.923684374985966]}, {"abc": [0.05945756, 0.89877376, 0.21323001], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.6752773364591944, 12.400994154798417, 3.1127293291408793]}, {"abc": [0.79101974, 0.89874736, 0.95806324], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [9.177347551059711, 12.4657297544201, 13.377907050885982]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92621657\n_cell_length_b 3.92621657\n_cell_length_c 3.92621657\n_cell_angle_alpha 136.54380354\n_cell_angle_beta 98.05688908\n_cell_angle_gamma 97.69752118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 38.67006147\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 Ga Ga0 1 0.50000000 0.64939059 0.14939059 1.0\n As As1 1 0.00000000 0.90508841 0.90508841 1.0\n", "composition": {"As": 1.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs", "identifiers": {"materials_project_id": "mp-2362466"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.211213540754923, "energy_above_hull": 0.35269887499999975, "formation_energy_per_atom": -0.09357818125000072, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.4e-06, "volume": 38.67006146742667}, "record_id": "mp-2362466", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.926216565199858, "alpha": 136.5438035449053, "b": 3.926216565199858, "beta": 98.05688907902419, "c": 3.926216565199858, "gamma": 97.69752117866072, "matrix": [[-1.45349466, 2.57435845, 2.58364246], [1.45349466, -2.57435845, 2.58364246], [1.45349466, 2.57435845, -2.58364246]], "pbc": [true, true, true], "volume": 38.67006146742666}, "properties": {}, "sites": [{"abc": [0.5, 0.64939059, 0.14939059], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.4342768496384988, 0.0, 2.5836424600000005]}, {"abc": [0.0, 0.90508841, 0.90508841], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.631082341525781, 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_GaAs3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74652781\n_cell_length_b 4.74652781\n_cell_length_c 4.74652781\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 GaAs3\n_chemical_formula_sum 'Ga1 As3'\n_cell_volume 75.61589395\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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0\n As As1 1 0.25000000 0.25000000 0.25000000 1.0\n As As2 1 0.75000000 0.75000000 0.75000000 1.0\n As As3 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"As": 3.0, "Ga": 1.0}, "description": "", "elements": ["As", "Ga"], "formula": "GaAs3", "identifiers": {"materials_project_id": "mp-1183979"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.467006758769692, "energy_above_hull": 0.5060553750000008, "formation_energy_per_atom": 0.2829168468750005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0018116, "volume": 75.61589394617083}, "record_id": "mp-1183979", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.746527807819944, "alpha": 60.00000000000001, "b": 4.746527807819944, "beta": 60.00000000000001, "c": 4.746527807819944, "gamma": 60.00000000000001, "matrix": [[0.0, 3.356302, 3.356302], [3.356302, 0.0, 3.356302], [3.356302, 3.356302, 0.0]], "pbc": [true, true, true], "volume": 75.61589394617083}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.678151, 1.678151, 1.678151]}, {"abc": [0.75, 0.75, 0.75], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [5.034453, 5.034453, 5.034453]}, {"abc": [0.5, 0.5, 0.5], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.356302, 3.356302, 3.356302]}], "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"}}} | |
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