Buckets:
| {"cif": "# generated using pymatgen\ndata_Ga3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23535700\n_cell_length_b 4.23535700\n_cell_length_c 4.23535700\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 Ga3P\n_chemical_formula_sum 'Ga3 P1'\n_cell_volume 75.97488812\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 P P3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Ga": 3.0, "P": 1.0}, "description": "", "elements": ["Ga", "P"], "formula": "Ga3P", "identifiers": {"materials_project_id": "mp-1184212"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.248661081121342, "energy_above_hull": 0.3573206912499991, "formation_energy_per_atom": 0.10286262425595183, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005851, "volume": 75.97488812026003}, "record_id": "mp-1184212", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.235357, "alpha": 90.0, "b": 4.235357, "beta": 90.0, "c": 4.235357, "gamma": 90.0, "matrix": [[4.235357, 0.0, 0.0], [0.0, 4.235357, 0.0], [0.0, 0.0, 4.235357]], "pbc": [true, true, true], "volume": 75.97488812026003}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 2.1176785, 2.1176785]}, {"abc": [0.5, 0.0, 0.5], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.1176785, 0.0, 2.1176785]}, {"abc": [0.5, 0.5, 0.0], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.1176785, 2.1176785, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "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_Ga3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83605422\n_cell_length_b 5.83605422\n_cell_length_c 5.83605422\n_cell_angle_alpha 142.35276931\n_cell_angle_beta 142.35276931\n_cell_angle_gamma 54.29776948\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3P\n_chemical_formula_sum 'Ga3 P1'\n_cell_volume 73.65479735\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 0.75000000 0.25000000 0.50000000 1.0\n Ga Ga1 1 0.25000000 0.75000000 0.50000000 1.0\n Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0\n P P3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Ga": 3.0, "P": 1.0}, "description": "", "elements": ["Ga", "P"], "formula": "Ga3P", "identifiers": {"materials_project_id": "mp-1184292"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.41399138659328, "energy_above_hull": 0.3479226737500003, "formation_energy_per_atom": 0.09346460675595303, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.98e-05, "volume": 73.65479734726328}, "record_id": "mp-1184292", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.836054219276754, "alpha": 142.35276930902765, "b": 5.836054219276754, "beta": 142.35276930902765, "c": 5.836054219276754, "gamma": 54.297769482738794, "matrix": [[-1.883037, 1.883037, 5.19306], [1.883037, -1.883037, 5.19306], [1.883037, 1.883037, -5.19306]], "pbc": [true, true, true], "volume": 73.65479734726328}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.8830370000000003, 2.59653]}, {"abc": [0.25, 0.75, 0.5], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.8830370000000003, -1.1102230246251565e-16, 2.59653]}, {"abc": [0.5, 0.5, 0.0], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.0, 5.19306]}, {"abc": [0.0, 0.0, 0.0], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85488106\n_cell_length_b 3.85488037\n_cell_length_c 3.85488120\n_cell_angle_alpha 60.00000145\n_cell_angle_beta 60.00000734\n_cell_angle_gamma 60.00000390\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 40.50586672\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 P P1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Ga": 1.0, "P": 1.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-2490"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5917000000000003, "density": 4.128066400195779, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5089161339880963, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 40.5058667192971}, "record_id": "mp-2490", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.854881055853415, "alpha": 60.00000144761545, "b": 3.854880368694961, "beta": 60.00000734429977, "c": 3.8548812, "gamma": 60.00000390436404, "matrix": [[3.33842517, -0.0, 1.9274401], [1.11280806, 3.14749671, 1.9274401], [-0.0, -0.0, 3.8548812]], "pbc": [true, true, true], "volume": 40.5058667192971}, "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": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.1128083075, 0.7868741775, 1.92744035]}], "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_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84171982\n_cell_length_b 3.84171795\n_cell_length_c 6.33293273\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999010\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga2 P2'\n_cell_volume 80.94438259\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 0.66666700 0.33333300 0.50005449 1.0\n Ga Ga1 1 0.33333300 0.66666700 0.00005449 1.0\n P P2 1 0.66666700 0.33333300 0.87394551 1.0\n P P3 1 0.33333300 0.66666700 0.37394551 1.0\n", "composition": {"Ga": 2.0, "P": 2.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-8882"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2984, "density": 4.131501212694623, "energy_above_hull": 0.008458759999999899, "formation_energy_per_atom": -0.5004573739880964, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 80.94438258953409}, "record_id": "mp-8882", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.84171982, "alpha": 90.0, "b": 3.841717949263, "beta": 90.0, "c": 6.33293273, "gamma": 119.99999010408555, "matrix": [[3.84171982, 0.0, 0.0], [-1.9208584, 3.32702567, 0.0], [-0.0, -0.0, 6.33293273]], "pbc": [true, true, true], "volume": 80.94438258953409}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.50005449], "label": "Ga", "properties": {}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.9208623341927398, 1.10900744765811, 3.1668114465044575]}, {"abc": [0.333333, 0.666667, 5.449e-05], "label": "Ga", "properties": {}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [-9.141927401756789e-07, 2.21801822234189, 0.00034508150445769996]}, {"abc": [0.666667, 0.333333, 0.87394551], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.9208623341927398, 1.10900744765811, 5.534638124515542]}, {"abc": [0.333333, 0.666667, 0.37394551], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [-9.141927401756789e-07, 2.21801822234189, 2.368171759515542]}], "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_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.56532700\n_cell_length_b 2.56532700\n_cell_length_c 5.25038800\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 GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 34.55229213\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 P P1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Ga": 1.0, "P": 1.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-971631"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.8393578865915305, "energy_above_hull": 0.5736601749999988, "formation_energy_per_atom": 0.06474404101190245, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0016152, "volume": 34.55229212909261}, "record_id": "mp-971631", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.565327, "alpha": 90.0, "b": 2.565327, "beta": 90.0, "c": 5.250388, "gamma": 90.0, "matrix": [[2.565327, 0.0, 0.0], [0.0, 2.565327, 0.0], [0.0, 0.0, 5.250388]], "pbc": [true, true, true], "volume": 34.55229212909261}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.0, 0.0, 2.625194]}, {"abc": [0.0, 0.0, 0.0], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "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_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74350900\n_cell_length_b 6.74350900\n_cell_length_c 6.74350900\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 GaP\n_chemical_formula_sum 'Ga8 P8'\n_cell_volume 306.66048936\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 0.34123100 0.34123100 0.34123100 1.0\n Ga Ga1 1 0.15876900 0.65876900 0.84123100 1.0\n Ga Ga2 1 0.84123100 0.15876900 0.65876900 1.0\n Ga Ga3 1 0.65876900 0.84123100 0.15876900 1.0\n Ga Ga4 1 0.65876900 0.65876900 0.65876900 1.0\n Ga Ga5 1 0.84123100 0.34123100 0.15876900 1.0\n Ga Ga6 1 0.15876900 0.84123100 0.34123100 1.0\n Ga Ga7 1 0.34123100 0.15876900 0.84123100 1.0\n P P8 1 0.14103500 0.14103500 0.14103500 1.0\n P P9 1 0.35896500 0.85896500 0.64103500 1.0\n P P10 1 0.64103500 0.35896500 0.85896500 1.0\n P P11 1 0.85896500 0.64103500 0.35896500 1.0\n P P12 1 0.85896500 0.85896500 0.85896500 1.0\n P P13 1 0.64103500 0.14103500 0.35896500 1.0\n P P14 1 0.35896500 0.64103500 0.14103500 1.0\n P P15 1 0.14103500 0.35896500 0.64103500 1.0\n", "composition": {"Ga": 8.0, "P": 8.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-971632"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.21080000000000076, "density": 4.362111539424073, "energy_above_hull": 0.16953267687499896, "formation_energy_per_atom": -0.33938345711309736, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000716, "volume": 306.6604893589045}, "record_id": "mp-971632", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.743509, "alpha": 90.0, "b": 6.743509, "beta": 90.0, "c": 6.743509, "gamma": 90.0, "matrix": [[6.743509, 0.0, 0.0], [0.0, 6.743509, 0.0], [0.0, 0.0, 6.743509]], "pbc": [true, true, true], "volume": 306.6604893589045}, "properties": {}, "sites": [{"abc": [0.341231, 0.341231, 0.341231], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.301094319579, 2.301094319579, 2.301094319579]}, {"abc": [0.158769, 0.658769, 0.841231], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.070660180421, 4.442414680421001, 5.672848819579]}, {"abc": [0.841231, 0.158769, 0.658769], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.672848819579, 1.070660180421, 4.442414680421001]}, {"abc": [0.658769, 0.841231, 0.158769], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.442414680421001, 5.672848819579, 1.070660180421]}, {"abc": [0.658769, 0.658769, 0.658769], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [4.442414680421001, 4.442414680421001, 4.442414680421001]}, {"abc": [0.841231, 0.341231, 0.158769], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [5.672848819579, 2.301094319579, 1.070660180421]}, {"abc": [0.158769, 0.841231, 0.341231], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [1.070660180421, 5.672848819579, 2.301094319579]}, {"abc": [0.341231, 0.158769, 0.841231], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [2.301094319579, 1.070660180421, 5.672848819579]}, {"abc": [0.141035, 0.141035, 0.141035], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [0.951070791815, 0.951070791815, 0.951070791815]}, {"abc": [0.358965, 0.858965, 0.641035], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.420683708185, 5.7924382081850005, 4.3228252918150005]}, {"abc": [0.641035, 0.358965, 0.858965], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [4.3228252918150005, 2.420683708185, 5.7924382081850005]}, {"abc": [0.858965, 0.641035, 0.358965], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [5.7924382081850005, 4.3228252918150005, 2.420683708185]}, {"abc": [0.858965, 0.858965, 0.858965], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [5.7924382081850005, 5.7924382081850005, 5.7924382081850005]}, {"abc": [0.641035, 0.141035, 0.358965], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [4.3228252918150005, 0.951070791815, 2.420683708185]}, {"abc": [0.358965, 0.641035, 0.141035], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.420683708185, 4.3228252918150005, 0.951070791815]}, {"abc": [0.141035, 0.358965, 0.641035], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [0.951070791815, 2.420683708185, 4.3228252918150005]}], "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_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70784255\n_cell_length_b 3.70784255\n_cell_length_c 3.70784255\n_cell_angle_alpha 134.27055654\n_cell_angle_beta 101.18623338\n_cell_angle_gamma 96.19738268\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 33.58998069\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 0.62360900 0.12360900 1.0\n P P1 1 0.00000000 0.95657300 0.95657300 1.0\n", "composition": {"Ga": 1.0, "P": 1.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-971648"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.977999509460554, "energy_above_hull": 0.48195992499999996, "formation_energy_per_atom": -0.026956208988096364, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.89e-05, "volume": 33.58998069344101}, "record_id": "mp-971648", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7078425507881265, "alpha": 134.27055654408304, "b": 3.7078425507881265, "beta": 101.18623337827711, "c": 3.7078425507881265, "gamma": 96.19738268458431, "matrix": [[-1.440707, 2.353825, 2.476281], [1.440707, -2.353825, 2.476281], [1.440707, 2.353825, -2.476281]], "pbc": [true, true, true], "volume": 33.58998069344101}, "properties": {}, "sites": [{"abc": [0.5, 0.623609, 0.123609], "label": "Ga", "properties": {"magmom": -0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [0.3561687031259999, 5.551115123125783e-17, 2.4762809999999997]}, {"abc": [0.0, 0.956573, 0.956573], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.756282834222, 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_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81095147\n_cell_length_b 6.81095147\n_cell_length_c 6.81095211\n_cell_angle_alpha 33.15094473\n_cell_angle_beta 33.15094473\n_cell_angle_gamma 33.15094019\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga2 P2'\n_cell_volume 84.10246395\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 0.56462800 0.56462800 0.56462800 1.0\n Ga Ga1 1 0.43537200 0.43537200 0.43537200 1.0\n P P2 1 0.94261100 0.94261100 0.94261100 1.0\n P P3 1 0.05738900 0.05738900 0.05738900 1.0\n", "composition": {"Ga": 2.0, "P": 2.0}, "description": "", "elements": ["Ga", "P"], "formula": "GaP", "identifiers": {"materials_project_id": "mp-1018275"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8340000000000005, "density": 3.9763616798008172, "energy_above_hull": 0.13420046749999948, "formation_energy_per_atom": -0.37471566648809684, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0012805, "volume": 84.10246395046975}, "record_id": "mp-1018275", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.810951466018973, "alpha": 33.15094473349714, "b": 6.810951466018973, "beta": 33.15094473349714, "c": 6.810952113507332, "gamma": 33.15094019424424, "matrix": [[6.527921, -1.943015, 0.0], [6.527921, 1.943015, 0.0], [5.949589, 0.0, 3.315337]], "pbc": [true, true, true], "volume": 84.10246395046975}, "properties": {}, "sites": [{"abc": [0.564628, 0.564628, 0.564628], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [10.730998494668, 0.0, 1.871932099636]}, {"abc": [0.435372, 0.435372, 0.435372], "label": "Ga", "properties": {"magmom": 0.0}, "species": [{"element": "Ga", "occu": 1.0}], "xyz": [8.274432505332, 0.0, 1.443404900364]}, {"abc": [0.942611, 0.942611, 0.942611], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [17.914728320341, 0.0, 3.125073124907]}, {"abc": [0.057389, 0.057389, 0.057389], "label": "P", "properties": {"magmom": 0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.090702679659, 0.0, 0.190263875093]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
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