raw/materials_project/materials_project-part-125.jsonl

{"cif": "# generated using pymatgen\ndata_Al3P\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.61522122\n_cell_length_b   5.61522122\n_cell_length_c   4.76151600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999082\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al3P\n_chemical_formula_sum   'Al6 P2'\n_cell_volume   130.01985017\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  0.83119200  0.16880800  0.75000000  1.0\n  Al  Al1  1  0.33761700  0.16880800  0.75000000  1.0\n  Al  Al2  1  0.83119200  0.66238300  0.75000000  1.0\n  Al  Al3  1  0.16880800  0.83119200  0.25000000  1.0\n  Al  Al4  1  0.66238300  0.83119200  0.25000000  1.0\n  Al  Al5  1  0.16880800  0.33761700  0.25000000  1.0\n  P  P6  1  0.66666700  0.33333300  0.25000000  1.0\n  P  P7  1  0.33333300  0.66666700  0.75000000  1.0\n", "composition": {"Al": 6.0, "P": 2.0}, "description": "", "elements": ["Al", "P"], "formula": "Al3P", "identifiers": {"materials_project_id": "mp-1183180"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.85871485977135, "energy_above_hull": 0.43507714249999996, "formation_energy_per_atom": 0.06645275050595245, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.46e-05, "volume": 130.01985016575824}, "record_id": "mp-1183180", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.615221220673055, "alpha": 90.0, "b": 5.615221220673055, "beta": 90.0, "c": 4.761516, "gamma": 119.99999081784053, "matrix": [[2.807611, -4.862924, 0.0], [2.807611, 4.862924, 0.0], [0.0, 0.0, 4.761516]], "pbc": [true, true, true], "volume": 130.01985016575824}, "properties": {}, "sites": [{"abc": [0.831192, 0.168808, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.807611, -3.2211230508160003, 3.5711370000000002]}, {"abc": [0.337617, 0.168808, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.421844400675, -0.8209053375159999, 3.5711370000000002]}, {"abc": [0.831192, 0.662383, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.193377599325, -0.8209053375160003, 3.5711370000000002]}, {"abc": [0.168808, 0.831192, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.807611, 3.2211230508160003, 1.190379]}, {"abc": [0.662383, 0.831192, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.193377599325, 0.8209053375160003, 1.190379]}, {"abc": [0.168808, 0.337617, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.421844400675, 0.8209053375159999, 1.190379]}, {"abc": [0.666667, 0.333333, 0.25], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.807611, -1.620977908616, 1.190379]}, {"abc": [0.333333, 0.666667, 0.75], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.807611, 1.620977908616, 3.5711370000000002]}], "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_AlP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.86997233\n_cell_length_b   3.86997194\n_cell_length_c   3.86997254\n_cell_angle_alpha   60.00000340\n_cell_angle_beta   60.00000677\n_cell_angle_gamma   60.00000114\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlP\n_chemical_formula_sum   'Al1 P1'\n_cell_volume   40.98345792\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  P  P1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Al": 1.0, "P": 1.0}, "description": "", "elements": ["Al", "P"], "formula": "AlP", "identifiers": {"materials_project_id": "mp-1550"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6292999999999997, "density": 2.3481923139522247, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.737248783988095, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 40.983457924417976}, "record_id": "mp-1550", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8699723319258843, "alpha": 60.00000339938077, "b": 3.869971937690879, "beta": 60.00000676922062, "c": 3.86997254, "gamma": 60.00000114297318, "matrix": [[3.35149458, -0.0, 1.93498577], [1.11716486, 3.15981891, 1.93498577], [-0.0, -0.0, 3.86997254]], "pbc": [true, true, true], "volume": 40.983457924417976}, "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": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.11716486, 0.7899547275, 1.93498602]}], "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_AlP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.86348275\n_cell_length_b   3.86348283\n_cell_length_c   6.34144315\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999069\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlP\n_chemical_formula_sum   'Al2 P2'\n_cell_volume   81.97411556\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  0.00006900  1.0\n  Al  Al1  1  0.66666700  0.33333300  0.50006900  1.0\n  P  P2  1  0.33333300  0.66666700  0.37493100  1.0\n  P  P3  1  0.66666700  0.33333300  0.87493100  1.0\n", "composition": {"Al": 2.0, "P": 2.0}, "description": "", "elements": ["Al", "P"], "formula": "AlP", "identifiers": {"materials_project_id": "mp-8880"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.96, "density": 2.3479860743668124, "energy_above_hull": 0.004434354999999002, "formation_energy_per_atom": -0.732814428988096, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 81.97411556050663}, "record_id": "mp-8880", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.86348275, "alpha": 90.0, "b": 3.8634828278168944, "beta": 90.0, "c": 6.34144315, "gamma": 119.99999068594501, "matrix": [[3.86348275, 0.0, 0.0], [-1.93174087, 3.34587459, -0.0], [0.0, -0.0, 6.34144315]], "pbc": [true, true, true], "volume": 81.97411556050663}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 6.9e-05], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.5950745400061805e-06, 2.23058417529153, 0.00043755957734999996]}, {"abc": [0.666667, 0.333333, 0.500069], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9317434750745401, 1.1152904147084701, 3.17115913457735]}, {"abc": [0.333333, 0.666667, 0.374931], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [-1.5950745400061805e-06, 2.23058417529153, 2.37760362167265]}, {"abc": [0.666667, 0.333333, 0.874931], "label": "P", "properties": {}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.9317434750745401, 1.1152904147084701, 5.54832519667265]}], "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_AlP\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.74850000\n_cell_length_b   7.74850000\n_cell_length_c   12.13431500\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   AlP\n_chemical_formula_sum   'Al4 P4'\n_cell_volume   728.53519917\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.35968900  0.14031100  0.50000000  1.0\n  Al  Al1  1  0.14031100  0.64031100  0.50000000  1.0\n  Al  Al2  1  0.85968900  0.35968900  0.50000000  1.0\n  Al  Al3  1  0.64031100  0.85968900  0.50000000  1.0\n  P  P4  1  0.15429900  0.34570100  0.50000000  1.0\n  P  P5  1  0.84570100  0.65429900  0.50000000  1.0\n  P  P6  1  0.65429900  0.15429900  0.50000000  1.0\n  P  P7  1  0.34570100  0.84570100  0.50000000  1.0\n", "composition": {"Al": 4.0, "P": 4.0}, "description": "", "elements": ["Al", "P"], "formula": "AlP", "identifiers": {"materials_project_id": "mp-997569"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1634, "density": 0.5283864994167845, "energy_above_hull": 0.6682556100000001, "formation_energy_per_atom": -0.0689931739880949, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.5e-06, "volume": 728.5351991659587}, "record_id": "mp-997569", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.7485, "alpha": 90.0, "b": 7.7485, "beta": 90.0, "c": 12.134315, "gamma": 90.0, "matrix": [[7.7485, 0.0, 0.0], [0.0, 7.7485, 0.0], [0.0, 0.0, 12.134315]], "pbc": [true, true, true], "volume": 728.5351991659587}, "properties": {}, "sites": [{"abc": [0.359689, 0.140311, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7870502165, 1.0871997835, 6.0671575]}, {"abc": [0.140311, 0.640311, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.0871997835, 4.9614497835, 6.0671575]}, {"abc": [0.859689, 0.359689, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.6613002165, 2.7870502165, 6.0671575]}, {"abc": [0.640311, 0.859689, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.9614497835, 6.6613002165, 6.0671575]}, {"abc": [0.154299, 0.345701, 0.5], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [1.1955858014999998, 2.6786641985, 6.0671575]}, {"abc": [0.845701, 0.654299, 0.5], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [6.5529141985, 5.0698358015, 6.0671575]}, {"abc": [0.654299, 0.154299, 0.5], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [5.0698358015, 1.1955858014999998, 6.0671575]}, {"abc": [0.345701, 0.845701, 0.5], "label": "P", "properties": {"magmom": -0.0}, "species": [{"element": "P", "occu": 1.0}], "xyz": [2.6786641985, 6.5529141985, 6.0671575]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2ab", "number": 127, "point_group": "4/mmm", "symbol": "P4/mbm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlP2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.93749386\n_cell_length_b   8.93749386\n_cell_length_c   8.93749386\n_cell_angle_alpha   132.26544765\n_cell_angle_beta   122.31190874\n_cell_angle_gamma   78.04787052\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlP2\n_chemical_formula_sum   'Al8 P16'\n_cell_volume   433.05324941\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  0.50483100  0.58531800  0.33129100  1.0\n  Al  Al1  1  0.99516900  0.32646000  0.08048700  1.0\n  Al  Al2  1  0.74597300  0.91468200  0.41951300  1.0\n  Al  Al3  1  0.75402700  0.17354000  0.16870900  1.0\n  Al  Al4  1  0.49516900  0.41468200  0.66870900  1.0\n  Al  Al5  1  0.00483100  0.67354000  0.91951300  1.0\n  Al  Al6  1  0.25402700  0.08531800  0.58048700  1.0\n  Al  Al7  1  0.24597300  0.82646000  0.83129100  1.0\n  P  P8  1  0.50000000  0.50000000  0.00000000  1.0\n  P  P9  1  0.00000000  0.00000000  0.00000000  1.0\n  P  P10  1  0.50000000  0.00000000  0.50000000  1.0\n  P  P11  1  0.00000000  0.50000000  0.50000000  1.0\n  P  P12  1  0.25000000  0.61476200  0.36476200  1.0\n  P  P13  1  0.75000000  0.88523800  0.13523800  1.0\n  P  P14  1  0.75000000  0.38523800  0.63523800  1.0\n  P  P15  1  0.25000000  0.11476200  0.86476200  1.0\n  P  P16  1  0.81769200  0.75000000  0.56769200  1.0\n  P  P17  1  0.68230800  0.25000000  0.93230800  1.0\n  P  P18  1  0.18230800  0.25000000  0.43230800  1.0\n  P  P19  1  0.31769200  0.75000000  0.06769200  1.0\n  P  P20  1  0.51649400  0.26649400  0.25000000  1.0\n  P  P21  1  0.98350600  0.23350600  0.75000000  1.0\n  P  P22  1  0.48350600  0.73350600  0.75000000  1.0\n  P  P23  1  0.01649400  0.76649400  0.25000000  1.0\n", "composition": {"Al": 8.0, "P": 16.0}, "description": "", "elements": ["Al", "P"], "formula": "AlP2", "identifiers": {"materials_project_id": "mp-1182873"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.727981983917644, "energy_above_hull": 0.4374912280555545, "formation_energy_per_atom": -0.054007961269841566, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.62e-05, "volume": 433.0532494138068}, "record_id": "mp-1182873", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.93749385588365, "alpha": 132.26544765327927, "b": 8.93749385588365, "beta": 122.31190873977786, "c": 8.93749385588365, "gamma": 78.04787052367983, "matrix": [[-3.616283, 4.31169, 6.943387], [3.616283, -4.31169, 6.943387], [3.616283, 4.31169, -6.943387]], 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