raw/materials_project/materials_project-part-161.jsonl

{"cif": "# generated using pymatgen\ndata_NaF\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.23274214\n_cell_length_b   3.23274232\n_cell_length_c   3.23274373\n_cell_angle_alpha   59.99999571\n_cell_angle_beta   59.99999383\n_cell_angle_gamma   60.00001502\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaF\n_chemical_formula_sum   'Na1 F1'\n_cell_volume   23.88902626\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  Na  Na0  1  -0.00000000  -0.00000000  0.00000000  1.0\n  F  F1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"F": 1.0, "Na": 1.0}, "description": "", "elements": ["F", "Na"], "formula": "NaF", "identifiers": {"materials_project_id": "mp-682"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.0951, "density": 2.918620460983815, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.927366668189655, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 23.889026260060266}, "record_id": "mp-682", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.232742136605728, "alpha": 59.99999570553246, "b": 3.2327423203198777, "beta": 59.9999938256373, "c": 3.23274373, "gamma": 60.00001502474185, "matrix": [[2.79963664, 1e-08, 1.61637137], [0.93321123, 2.63952331, 1.61637137], [0.0, 0.0, 3.23274373]], "pbc": [true, true, true], "volume": 23.889026260060266}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.866423935, 1.31976166, 3.232743235]}], "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_NaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.62980187\n_cell_length_b   4.62979379\n_cell_length_c   4.62650924\n_cell_angle_alpha   138.82687487\n_cell_angle_beta   138.82693922\n_cell_angle_gamma   59.70901614\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaF3\n_chemical_formula_sum   'Na1 F3'\n_cell_volume   42.53567517\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  Na  Na0  1  -0.00000110  -0.00000121  -0.00000217  1.0\n  F  F1  1  0.75018293  0.24981860  0.50000192  1.0\n  F  F2  1  0.24981825  0.75018310  0.50000076  1.0\n  F  F3  1  0.50000092  0.50000051  0.00000149  1.0\n", "composition": {"F": 3.0, "Na": 1.0}, "description": "", "elements": ["F", "Na"], "formula": "NaF3", "identifiers": {"materials_project_id": "mp-976404"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.1225126162712487, "energy_above_hull": 0.002231377499999798, "formation_energy_per_atom": -1.4614519565948276, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0, "volume": 42.535675169052155}, "record_id": "mp-976404", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.629801866071555, "alpha": 138.82687487417218, "b": 4.629793793259191, "beta": 138.82693921970295, "c": 4.626509243454355, "gamma": 59.70901613684721, "matrix": [[-1.62965878, 1.62969904, 4.01539022], [1.62969441, -1.62965213, 4.01538549], [1.62502452, 1.62501787, -4.01537047]], "pbc": [true, true, true], "volume": 42.535675169052155}, "properties": {}, "sites": [{"abc": [-1.1e-06, -1.21e-06, -2.17e-06], "label": "Na", "properties": {"magmom": -0.005}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-3.7056087865e-06, -3.3470786445999997e-06, -5.621917650000017e-07]}, {"abc": [0.75018293, 0.2498186, 0.50000192], "label": "F", "properties": {"magmom": 0.699}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.0028988424995211037, 1.6279670422760797, 2.0077022373937568]}, {"abc": [0.24981825, 0.7501831, 0.50000076], "label": "F", "properties": {"magmom": 0.699}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.6279641950483712, -0.0028987545919416657, 2.0077038057291765]}, {"abc": [0.50000092, 0.50000051, 1.49e-06], "label": "F", "properties": {"magmom": 0.503}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.956814460632616e-05, 2.6544477156768126e-05, 4.015387614103601]}], "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"}}}