raw/materials_project/materials_project-part-160.jsonl

{"cif": "# generated using pymatgen\ndata_LiF\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.88741907\n_cell_length_b   2.88741944\n_cell_length_c   2.88741900\n_cell_angle_alpha   59.99999360\n_cell_angle_beta   59.99998937\n_cell_angle_gamma   59.99999715\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiF\n_chemical_formula_sum   'Li1 F1'\n_cell_volume   17.02215120\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  Li  Li0  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, "Li": 1.0}, "description": "", "elements": ["F", "Li"], "formula": "LiF", "identifiers": {"materials_project_id": "mp-1138"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 8.7161, "density": 2.5304317839422974, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.164395454166666, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 17.02215120415618}, "record_id": "mp-1138", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8874190721445334, "alpha": 59.999993602033705, "b": 2.887419441542915, "beta": 59.99998937001777, "c": 2.887419, "gamma": 59.99999714535949, "matrix": [[2.500578, 0.0, 1.44371], [0.833526, 2.357568, 1.44371], [0.0, 0.0, 2.887419]], "pbc": [true, true, true], "volume": 17.02215120415618}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Li", "properties": {}, "species": [{"element": "Li", "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": [1.667052, 1.178784, 2.8874195]}], "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_LiF\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.55953300\n_cell_length_b   2.55953300\n_cell_length_c   2.55953300\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   LiF\n_chemical_formula_sum   'Li1 F1'\n_cell_volume   16.76803608\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  Li  Li0  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, "Li": 1.0}, "description": "", "elements": ["F", "Li"], "formula": "LiF", "identifiers": {"materials_project_id": "mp-1009009"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.5592999999999995, "density": 2.5687798039930176, "energy_above_hull": 0.2875420599999998, "formation_energy_per_atom": -2.876853394166666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 16.768036081221673}, "record_id": "mp-1009009", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.559533, "alpha": 90.0, "b": 2.559533, "beta": 90.0, "c": 2.559533, "gamma": 90.0, "matrix": [[2.559533, 0.0, 0.0], [0.0, 2.559533, 0.0], [0.0, 0.0, 2.559533]], "pbc": [true, true, true], "volume": 16.768036081221673}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.2797665, 1.2797665, 1.2797665]}], "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_LiF\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.06093977\n_cell_length_b   3.06093977\n_cell_length_c   4.80732457\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999816\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiF\n_chemical_formula_sum   'Li2 F2'\n_cell_volume   39.00709914\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  Li  Li0  1  0.66666700  0.33333300  0.88115426  1.0\n  Li  Li1  1  0.33333300  0.66666700  0.38115426  1.0\n  F  F2  1  0.66666700  0.33333300  0.49384374  1.0\n  F  F3  1  0.33333300  0.66666700  0.99384374  1.0\n", "composition": {"F": 2.0, "Li": 2.0}, "description": "", "elements": ["F", "Li"], "formula": "LiF", "identifiers": {"materials_project_id": "mp-1185301"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 8.758099999999999, "density": 2.2084899101024593, "energy_above_hull": 0.024405554999999524, "formation_energy_per_atom": -3.1399898991666664, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 4e-07, "volume": 39.00709914139489}, "record_id": "mp-1185301", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.0609397749421174, "alpha": 90.0, "b": 3.0609397749421174, "beta": 90.0, "c": 4.80732457, "gamma": 119.99999816155017, "matrix": [[1.53046993, -2.65085158, 0.0], [1.53046993, 2.65085158, 0.0], [-0.0, 0.0, 4.80732457]], "pbc": [true, true, true], "volume": 39.00709914139489}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.88115426], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.53046993, -0.8836189605677199, 4.235994524058167]}, {"abc": [0.333333, 0.666667, 0.38115426], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.53046993, 0.8836189605677199, 1.8323322390581682]}, {"abc": [0.666667, 0.333333, 0.49384374], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.53046993, -0.8836189605677199, 2.3740671450426913]}, {"abc": [0.333333, 0.666667, 0.99384374], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.53046993, 0.8836189605677199, 4.777729430042691]}], "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_LiF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.41830716\n_cell_length_b   4.41830716\n_cell_length_c   4.65302100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998742\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiF3\n_chemical_formula_sum   'Li2 F6'\n_cell_volume   78.66426853\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  Li  Li0  1  0.66666700  0.33333300  0.25000000  1.0\n  Li  Li1  1  0.33333300  0.66666700  0.75000000  1.0\n  F  F2  1  0.83123400  0.16876600  0.75000000  1.0\n  F  F3  1  0.33753200  0.16876600  0.75000000  1.0\n  F  F4  1  0.83123400  0.66246800  0.75000000  1.0\n  F  F5  1  0.16876600  0.83123400  0.25000000  1.0\n  F  F6  1  0.66246800  0.83123400  0.25000000  1.0\n  F  F7  1  0.16876600  0.33753200  0.25000000  1.0\n", "composition": {"F": 6.0, "Li": 2.0}, "description": "", "elements": ["F", "Li"], "formula": "LiF3", "identifiers": {"materials_project_id": "mp-1185348"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.699283319829487, "energy_above_hull": 0.15142948374999943, "formation_energy_per_atom": -1.4307682433333337, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.0005894, "volume": 78.66426853344507}, "record_id": "mp-1185348", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.418307160177074, "alpha": 90.0, "b": 4.418307160177074, "beta": 90.0, "c": 4.653021, "gamma": 119.99998742454129, "matrix": [[2.209154, -3.826366, 0.0], [2.209154, 3.826366, 0.0], [0.0, 0.0, 4.653021]], "pbc": [true, true, true], "volume": 78.66426853344507}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Li", "properties": {"magmom": -0.007}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.209154, -1.275457884244, 1.16325525]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Li", "properties": {"magmom": -0.007}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.209154, 1.275457884244, 3.48976575]}, {"abc": [0.831234, 0.168766, 0.75], "label": "F", "properties": {"magmom": 0.628}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.209154, -2.5348450312880004, 3.48976575]}, {"abc": [0.337532, 0.168766, 0.75], "label": "F", "properties": {"magmom": 0.628}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.118490251892, -0.645760484356, 3.48976575]}, {"abc": [0.831234, 0.662468, 0.75], "label": "F", "properties": {"magmom": 0.629}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.2998177481079995, -0.6457604843560003, 3.48976575]}, {"abc": [0.168766, 0.831234, 0.25], "label": "F", "properties": {"magmom": 0.623}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.209154, 2.5348450312880004, 1.16325525]}, {"abc": [0.662468, 0.831234, 0.25], "label": "F", "properties": {"magmom": 0.624}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.2998177481079995, 0.6457604843560003, 1.16325525]}, {"abc": [0.168766, 0.337532, 0.25], "label": "F", "properties": {"magmom": 0.624}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.118490251892, 0.645760484356, 1.16325525]}], "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"}}}