Buckets:
| {"cif": "# generated using pymatgen\ndata_Al3As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12577500\n_cell_length_b 4.12577500\n_cell_length_c 4.12577500\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 Al3As\n_chemical_formula_sum 'Al3 As1'\n_cell_volume 70.22902189\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 Al Al0 1 0.00000000 0.50000000 0.50000000 1.0\n Al Al1 1 0.50000000 0.00000000 0.50000000 1.0\n Al Al2 1 0.50000000 0.50000000 0.00000000 1.0\n As As3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Al": 3.0, "As": 1.0}, "description": "", "elements": ["Al", "As"], "formula": "Al3As", "identifiers": {"materials_project_id": "mp-1183129"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.6853986273588433, "energy_above_hull": 0.36364852500000033, "formation_energy_per_atom": 0.05012713687500181, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001689, "volume": 70.22902188632486}, "record_id": "mp-1183129", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.125775, "alpha": 90.0, "b": 4.125775, "beta": 90.0, "c": 4.125775, "gamma": 90.0, "matrix": [[4.125775, 0.0, 0.0], [0.0, 4.125775, 0.0], [0.0, 0.0, 4.125775]], "pbc": [true, true, true], "volume": 70.22902188632486}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 2.0628875, 2.0628875]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.0628875, 0.0, 2.0628875]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.0628875, 2.0628875, 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_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01339825\n_cell_length_b 4.01339797\n_cell_length_c 4.01339746\n_cell_angle_alpha 59.99999597\n_cell_angle_beta 59.99999827\n_cell_angle_gamma 59.99999654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 45.71109525\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 Al Al0 1 0.00000000 0.00000000 0.00000000 1.0\n As As1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Al": 1.0, "As": 1.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-2172"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5007000000000001, "density": 3.7018177310136027, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6270427762500006, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 45.711095247398035}, "record_id": "mp-2172", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.013398250535005, "alpha": 59.999995968863786, "b": 4.013397970922497, "beta": 59.99999827352137, "c": 4.01339746, "gamma": 59.999996544356684, "matrix": [[3.47570478, -0.0, 2.00669923], [1.15856826, 3.27692555, 2.00669923], [-0.0, -0.0, 4.01339746]], "pbc": [true, true, true], "volume": 45.711095247398035}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "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": [1.15856826, 0.8192313875, 2.0066989800000004]}], "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_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00239400\n_cell_length_b 4.00239410\n_cell_length_c 6.57780500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al2 As2'\n_cell_volume 91.25387576\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 Al Al0 1 0.33333300 0.66666700 0.00068300 1.0\n Al Al1 1 0.66666700 0.33333300 0.50068300 1.0\n As As2 1 0.33333300 0.66666700 0.37531700 1.0\n As As3 1 0.66666700 0.33333300 0.87531700 1.0\n", "composition": {"Al": 2.0, "As": 2.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-8881"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6862000000000004, "density": 3.708645610521947, "energy_above_hull": 0.007405090000000669, "formation_energy_per_atom": -0.6196376862499999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 91.25387576035061}, "record_id": "mp-8881", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.002394, "alpha": 90.0, "b": 4.002394103962526, "beta": 90.0, "c": 6.577805, "gamma": 119.99999914075111, "matrix": [[4.002394, 0.0, 0.0], [-2.001197, 3.466175, 0.0], [0.0, 0.0, 6.577805]], "pbc": [true, true, true], "volume": 91.25387576035061}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.000683], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.0011970001121426e-06, 2.310784488725, 0.004492640815]}, {"abc": [0.666667, 0.333333, 0.500683], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.001199001197, 1.1553905112749998, 3.293395140815]}, {"abc": [0.333333, 0.666667, 0.375317], "label": "As", "properties": {}, "species": [{"element": "As", "occu": 1.0}], "xyz": [-2.0011970001121426e-06, 2.310784488725, 2.468762039185]}, {"abc": [0.666667, 0.333333, 0.875317], "label": "As", "properties": {}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.001199001197, 1.1553905112749998, 5.757664539185]}], "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_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78490089\n_cell_length_b 3.78490089\n_cell_length_c 5.99550100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al2 As2'\n_cell_volume 74.38154922\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 Al Al0 1 0.00000000 0.00000000 0.00000000 1.0\n Al Al1 1 0.00000000 0.00000000 0.50000000 1.0\n As As2 1 0.33333300 0.66666700 0.25000000 1.0\n As As3 1 0.66666700 0.33333300 0.75000000 1.0\n", "composition": {"Al": 2.0, "As": 2.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-11209"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.549895630172727, "energy_above_hull": 0.24829750500000003, "formation_energy_per_atom": -0.37874527125000057, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0005556, "volume": 74.3815492244361}, "record_id": "mp-11209", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7849008890327633, "alpha": 90.0, "b": 3.7849008890327633, "beta": 90.0, "c": 5.995501, "gamma": 119.99998058046788, "matrix": [[1.892451, -3.27782, 0.0], [1.892451, 3.27782, 0.0], [0.0, 0.0, 5.995501]], "pbc": [true, true, true], "volume": 74.3815492244361}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.9977505]}, {"abc": [0.333333, 0.666667, 0.25], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.892451, 1.0926088518800003, 1.49887525]}, {"abc": [0.666667, 0.333333, 0.75], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.892451, -1.0926088518800003, 4.49662575]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.72396400\n_cell_length_b 2.72396400\n_cell_length_c 5.34836500\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 AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 39.68476066\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 Al Al0 1 0.00000000 0.00000000 0.50000000 1.0\n As As1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Al": 1.0, "As": 1.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-988939"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.263957753500425, "energy_above_hull": 0.6252707449999999, "formation_energy_per_atom": -0.001772031250000694, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0015721, "volume": 39.68476065504077}, "record_id": "mp-988939", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.723964, "alpha": 90.0, "b": 2.723964, "beta": 90.0, "c": 5.348365, "gamma": 90.0, "matrix": [[2.723964, 0.0, 0.0], [0.0, 2.723964, 0.0], [0.0, 0.0, 5.348365]], "pbc": [true, true, true], "volume": 39.68476065504077}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.6741825]}, {"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": "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_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74548239\n_cell_length_b 3.74548239\n_cell_length_c 3.74548239\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 AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 37.15423146\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 Al Al0 1 0.50000000 0.50000000 0.50000000 1.0\n As As1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Al": 1.0, "As": 1.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-988940"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.554370693569641, "energy_above_hull": 0.2764138850000002, "formation_energy_per_atom": -0.3506288912500004, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002498, "volume": 37.1542314572208}, "record_id": "mp-988940", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7454823945483975, "alpha": 59.99999999999999, "b": 3.7454823945483975, "beta": 59.99999999999999, "c": 3.7454823945483975, "gamma": 59.99999999999999, "matrix": [[0.0, 2.648456, 2.648456], [2.648456, 0.0, 2.648456], [2.648456, 2.648456, 0.0]], "pbc": [true, true, true], "volume": 37.1542314572208}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.648456, 2.648456, 2.648456]}, {"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": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02253000\n_cell_length_b 7.02253000\n_cell_length_c 7.02253000\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 AlAs\n_chemical_formula_sum 'Al8 As8'\n_cell_volume 346.32258106\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 Al Al0 1 0.34149900 0.34149900 0.34149900 1.0\n Al Al1 1 0.15850100 0.65850100 0.84149900 1.0\n Al Al2 1 0.84149900 0.15850100 0.65850100 1.0\n Al Al3 1 0.65850100 0.84149900 0.15850100 1.0\n Al Al4 1 0.65850100 0.65850100 0.65850100 1.0\n Al Al5 1 0.84149900 0.34149900 0.15850100 1.0\n Al Al6 1 0.15850100 0.84149900 0.34149900 1.0\n Al Al7 1 0.34149900 0.15850100 0.84149900 1.0\n As As8 1 0.14120200 0.14120200 0.14120200 1.0\n As As9 1 0.35879800 0.85879800 0.64120200 1.0\n As As10 1 0.64120200 0.35879800 0.85879800 1.0\n As As11 1 0.85879800 0.64120200 0.35879800 1.0\n As As12 1 0.85879800 0.85879800 0.85879800 1.0\n As As13 1 0.64120200 0.14120200 0.35879800 1.0\n As As14 1 0.35879800 0.64120200 0.14120200 1.0\n As As15 1 0.14120200 0.35879800 0.64120200 1.0\n", "composition": {"Al": 8.0, "As": 8.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs", "identifiers": {"materials_project_id": "mp-988945"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.3385000000000007, "density": 3.9088214779485972, "energy_above_hull": 0.1497973425000012, "formation_energy_per_atom": -0.4772454337499994, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0011124, "volume": 346.32258105514825}, "record_id": "mp-988945", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.02253, "alpha": 90.0, "b": 7.02253, "beta": 90.0, "c": 7.02253, "gamma": 90.0, "matrix": [[7.02253, 0.0, 0.0], [0.0, 7.02253, 0.0], [0.0, 0.0, 7.02253]], "pbc": [true, true, true], "volume": 346.32258105514825}, "properties": {}, "sites": [{"abc": [0.341499, 0.341499, 0.341499], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.39818697247, 2.39818697247, 2.39818697247]}, {"abc": [0.158501, 0.658501, 0.841499], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.11307802753, 4.62434302753, 5.909451972469999]}, {"abc": [0.841499, 0.158501, 0.658501], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.909451972469999, 1.11307802753, 4.62434302753]}, {"abc": [0.658501, 0.841499, 0.158501], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.62434302753, 5.909451972469999, 1.11307802753]}, {"abc": [0.658501, 0.658501, 0.658501], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.62434302753, 4.62434302753, 4.62434302753]}, {"abc": [0.841499, 0.341499, 0.158501], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.909451972469999, 2.39818697247, 1.11307802753]}, {"abc": [0.158501, 0.841499, 0.341499], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.11307802753, 5.909451972469999, 2.39818697247]}, {"abc": [0.341499, 0.158501, 0.841499], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.39818697247, 1.11307802753, 5.909451972469999]}, {"abc": [0.141202, 0.141202, 0.141202], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.99159528106, 0.99159528106, 0.99159528106]}, {"abc": [0.358798, 0.858798, 0.641202], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.51966971894, 6.030934718939999, 4.50286028106]}, {"abc": [0.641202, 0.358798, 0.858798], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.50286028106, 2.51966971894, 6.030934718939999]}, {"abc": [0.858798, 0.641202, 0.358798], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.030934718939999, 4.50286028106, 2.51966971894]}, {"abc": [0.858798, 0.858798, 0.858798], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [6.030934718939999, 6.030934718939999, 6.030934718939999]}, {"abc": [0.641202, 0.141202, 0.358798], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.50286028106, 0.99159528106, 2.51966971894]}, {"abc": [0.358798, 0.641202, 0.141202], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.51966971894, 4.50286028106, 0.99159528106]}, {"abc": [0.141202, 0.358798, 0.641202], "label": "As", "properties": {"magmom": -0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.99159528106, 2.51966971894, 4.50286028106]}], "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_AlAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.47179078\n_cell_length_b 9.47179078\n_cell_length_c 9.47179078\n_cell_angle_alpha 130.87557361\n_cell_angle_beta 121.77027023\n_cell_angle_gamma 79.57587641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs2\n_chemical_formula_sum 'Al8 As16'\n_cell_volume 528.26571995\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 Al Al0 1 0.50209800 0.55174400 0.30088400 1.0\n Al Al1 1 0.99790200 0.29878600 0.04964700 1.0\n Al Al2 1 0.74913900 0.94825600 0.45035300 1.0\n Al Al3 1 0.75086100 0.20121400 0.19911600 1.0\n Al Al4 1 0.49790200 0.44825600 0.69911600 1.0\n Al Al5 1 0.00209800 0.70121400 0.95035300 1.0\n Al Al6 1 0.25086100 0.05174400 0.54964700 1.0\n Al Al7 1 0.24913900 0.79878600 0.80088400 1.0\n As As8 1 0.50000000 0.50000000 0.00000000 1.0\n As As9 1 0.00000000 0.00000000 0.00000000 1.0\n As As10 1 0.50000000 0.00000000 0.50000000 1.0\n As As11 1 0.00000000 0.50000000 0.50000000 1.0\n As As12 1 0.25000000 0.58337900 0.33337900 1.0\n As As13 1 0.75000000 0.91662100 0.16662100 1.0\n As As14 1 0.75000000 0.41662100 0.66662100 1.0\n As As15 1 0.25000000 0.08337900 0.83337900 1.0\n As As16 1 0.80103300 0.75000000 0.55103300 1.0\n As As17 1 0.69896700 0.25000000 0.94896700 1.0\n As As18 1 0.19896700 0.25000000 0.44896700 1.0\n As As19 1 0.30103300 0.75000000 0.05103300 1.0\n As As20 1 0.50632100 0.25632100 0.25000000 1.0\n As As21 1 0.99367900 0.24367900 0.75000000 1.0\n As As22 1 0.49367900 0.74367900 0.75000000 1.0\n As As23 1 0.00632100 0.75632100 0.25000000 1.0\n", "composition": {"Al": 8.0, "As": 16.0}, "description": "", "elements": ["Al", "As"], "formula": "AlAs2", "identifiers": {"materials_project_id": "mp-1182888"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.446616552336316, "energy_above_hull": 0.35958685291666725, "formation_energy_per_atom": -0.05844166458333196, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0023762, "volume": 528.2657199530134}, "record_id": "mp-1182888", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.47179077771152, "alpha": 130.87557361063597, "b": 9.47179077771152, "beta": 121.77027023090996, "c": 9.47179077771152, "gamma": 79.5758764082784, "matrix": [[-3.937244, 4.608614, 7.278297], [3.937244, -4.608614, 7.278297], [3.937244, 4.608614, -7.278297]], "pbc": [true, true, true], "volume": 528.2657199530134}, "properties": {}, "sites": [{"abc": [0.502098, 0.551744, 0.300884], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.3801221393199998, 1.1578589641320003, 5.480251952526001]}, {"abc": [0.997902, 0.298786, 0.049647], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.557117923436, 3.450759644482, 9.076334769176999]}, {"abc": [0.749139, 0.948256, 0.450353], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.55712186068, 1.157849746904, 9.076342047473998]}, {"abc": [0.750861, 0.201214, 0.199116], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.3801260765640002, 3.4507596444820003, 5.480259230823002]}, {"abc": [0.497902, 0.448256, 0.699116], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5571218606799997, 3.450755035868, 1.7980450474740008]}, {"abc": [0.002098, 0.701214, 0.950353], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.494361923436001, 1.1578543555179999, -1.7980377691770002]}, {"abc": [0.250861, 0.051744, 0.549647], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.38012213932, 3.450764253096, -1.798045047474]}, {"abc": [0.249139, 0.798786, 0.800884], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.317370076564, 1.1578543555180008, 1.7980377691770002]}, {"abc": [0.5, 0.5, 0.0], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 0.0, 7.278297]}, {"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]}, {"abc": [0.5, 0.0, 0.5], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [0.0, 4.608614, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.937244, 0.0, 0.0]}, {"abc": [0.25, 0.583379, 0.333379], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.625188934952, 0.0, 3.6391484999999997]}, {"abc": [0.75, 0.916621, 0.166621], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.3120550650479998, -3.3306690738754696e-16, 10.9174455]}, {"abc": [0.75, 0.416621, 0.666621], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.312055065048, 4.608614000000001, 3.639148500000001]}, {"abc": [0.25, 0.083379, 0.833379], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [2.6251889349520003, 4.608614, -3.6391485]}, {"abc": [0.801033, 0.75, 0.551033], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.9686220000000003, 2.774689796524, 7.278297]}, {"abc": [0.698967, 0.25, 0.948967], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.9686220000000003, 6.442538203476, -8.881784197001252e-16]}, {"abc": [0.198967, 0.25, 0.448967], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.9686219999999999, 1.833924203476, 0.0]}, {"abc": [0.301033, 0.75, 0.051033], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.9686220000000003, -1.8339242034760004, 7.278297]}, {"abc": [0.506321, 0.256321, 0.25], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 2.304307, 3.731160730674001]}, {"abc": [0.993679, 0.243679, 0.75], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [4.440892098500626e-16, 6.912921, 3.5471362693260016]}, {"abc": [0.493679, 0.743679, 0.75], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.937244, 2.3043070000000005, 3.547136269326]}, {"abc": [0.006321, 0.756321, 0.25], "label": "As", "properties": {"magmom": 0.0}, "species": [{"element": "As", "occu": 1.0}], "xyz": [3.937244, -2.3043070000000005, 3.731160730674]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2c", "number": 73, "point_group": "mmm", "symbol": "Ibca", "symprec": 0.1, "version": "2.7.0"}}} | |
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