Buckets:
| {"cif": "# generated using pymatgen\ndata_BaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40225552\n_cell_length_b 4.40225633\n_cell_length_c 4.40225758\n_cell_angle_alpha 59.99999826\n_cell_angle_beta 59.99999216\n_cell_angle_gamma 60.00000989\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF2\n_chemical_formula_sum 'Ba1 F2'\n_cell_volume 60.32690236\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 Ba Ba0 1 -0.00000000 0.00000000 -0.00000000 1.0\n F F1 1 0.75000000 0.75000000 0.75000000 1.0\n F F2 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Ba": 1.0, "F": 2.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF2", "identifiers": {"materials_project_id": "mp-1029"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.6029, "density": 4.825907163104328, "energy_above_hull": 0.0, "formation_energy_per_atom": -4.161918590000002, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 60.32690236247557}, "record_id": "mp-1029", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.402255516494255, "alpha": 59.99999826243465, "b": 4.4022563287645236, "beta": 59.99999215881645, "c": 4.40225758, "gamma": 60.00000989251514, "matrix": [[3.81246481, -1e-08, 2.20112828], [1.27082092, 3.59442753, 2.20112828], [-0.0, -0.0, 4.40225758]], "pbc": [true, true, true], "volume": 60.32690236247557}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.75, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8124642975, 2.6958206399999995, 6.603385605]}, {"abc": [0.25, 0.25, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.2708214325, 0.89860688, 2.2011285349999996]}], "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_BaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45539093\n_cell_length_b 4.45539093\n_cell_length_c 6.21667000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001384\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF2\n_chemical_formula_sum 'Ba2 F4'\n_cell_volume 106.87103580\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 Ba Ba0 1 0.66666700 0.33333300 0.75000000 1.0\n Ba Ba1 1 0.33333300 0.66666700 0.25000000 1.0\n F F2 1 0.00000000 0.00000000 0.50000000 1.0\n F F3 1 0.00000000 0.00000000 0.00000000 1.0\n F F4 1 0.33333300 0.66666700 0.75000000 1.0\n F F5 1 0.66666700 0.33333300 0.25000000 1.0\n", "composition": {"Ba": 2.0, "F": 4.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF2", "identifiers": {"materials_project_id": "mp-8644"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.9301, "density": 5.448286863693079, "energy_above_hull": 0.13628535166666822, "formation_energy_per_atom": -4.0256332383333335, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 106.87103580358273}, "record_id": "mp-8644", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.455390932045021, "alpha": 90.0, "b": 4.455390932045021, "beta": 90.0, "c": 6.21667, "gamma": 120.00001384022211, "matrix": [[-2.227695, -3.858482, 0.0], [-2.227695, 3.858482, 0.0], [0.0, 0.0, -6.21667]], "pbc": [true, true, true], "volume": 106.87103580358273}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-2.227695, -1.286163238988, -4.6625024999999996]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-2.227695, 1.286163238988, -1.5541675]}, {"abc": [0.0, 0.0, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, -3.108335]}, {"abc": [0.0, 0.0, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.75], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.227695, 1.286163238988, -4.6625024999999996]}, {"abc": [0.666667, 0.333333, 0.25], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.227695, -1.286163238988, -1.5541675]}], "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_BaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05260891\n_cell_length_b 6.71352662\n_cell_length_c 7.97851119\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 BaF2\n_chemical_formula_sum 'Ba4 F8'\n_cell_volume 217.07372993\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 Ba Ba0 1 0.75000000 0.74916096 0.61679059 1.0\n Ba Ba1 1 0.25000000 0.75083904 0.11679059 1.0\n Ba Ba2 1 0.25000000 0.25083904 0.38320941 1.0\n Ba Ba3 1 0.75000000 0.24916096 0.88320941 1.0\n F F4 1 0.25000000 0.53040826 0.82958607 1.0\n F F5 1 0.25000000 0.14232027 0.06930780 1.0\n F F6 1 0.75000000 0.46959174 0.17041393 1.0\n F F7 1 0.75000000 0.85767973 0.93069220 1.0\n F F8 1 0.75000000 0.96959174 0.32958607 1.0\n F F9 1 0.75000000 0.35767973 0.56930780 1.0\n F F10 1 0.25000000 0.64232027 0.43069220 1.0\n F F11 1 0.25000000 0.03040826 0.67041393 1.0\n", "composition": {"Ba": 4.0, "F": 8.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF2", "identifiers": {"materials_project_id": "mp-555585"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.855300000000001, "density": 5.364666287981397, "energy_above_hull": 0.01871512666666586, "formation_energy_per_atom": -4.143203463333336, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 217.07372992888452}, "record_id": "mp-555585", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.05260891, "alpha": 90.0, "b": 6.71352662, "beta": 90.0, "c": 7.97851119, "gamma": 90.0, "matrix": [[4.05260891, -0.0, 0.0], [-0.0, 6.71352662, 0.0], [0.0, 0.0, 7.97851119]], "pbc": [true, true, true], "volume": 217.07372992888452}, "properties": {}, "sites": [{"abc": [0.75, 0.74916096, 0.61679059], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.0394566825, 5.029512047624755, 4.921070624201702]}, {"abc": [0.25, 0.75083904, 0.11679059], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.0131522275, 5.040777882375244, 0.9318150292017021]}, {"abc": [0.25, 0.25083904, 0.38320941], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.0131522275, 1.6840145723752449, 3.0574405657982977]}, {"abc": [0.75, 0.24916096, 0.88320941], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.0394566825, 1.672748737624755, 7.046696160798297]}, {"abc": [0.25, 0.53040826, 0.82958607], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.0131522275, 3.5609099729778806, 6.618861742563123]}, {"abc": [0.25, 0.14232027, 0.0693078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.0131522275, 0.9554709212105873, 0.552973057854282]}, {"abc": [0.75, 0.46959174, 0.17041393], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.0394566825, 3.1526166470221186, 1.3596494474368765]}, {"abc": [0.75, 0.85767973, 0.9306922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.0394566825, 5.758055698789412, 7.425538132145718]}, {"abc": [0.75, 0.96959174, 0.32958607], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.0394566825, 6.5093799570221185, 2.6296061475631234]}, {"abc": [0.75, 0.35767973, 0.5693078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.0394566825, 2.4012923887894124, 4.542228652854282]}, {"abc": [0.25, 0.64232027, 0.4306922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.0131522275, 4.312234231210588, 3.436282537145718]}, {"abc": [0.25, 0.03040826, 0.67041393], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.0131522275, 0.2041466629778812, 5.348905042436877]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_BaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44277500\n_cell_length_b 4.67487900\n_cell_length_c 6.99355379\n_cell_angle_alpha 81.47290379\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF3\n_chemical_formula_sum 'Ba2 F6'\n_cell_volume 143.64652554\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 Ba Ba0 1 0.75000000 0.20885400 0.71117600 1.0\n Ba Ba1 1 0.25000000 0.79114600 0.28882400 1.0\n F F2 1 0.75000000 0.75188600 0.52362000 1.0\n F F3 1 0.25000000 0.24811400 0.47638000 1.0\n F F4 1 0.75000000 0.10436300 0.11199200 1.0\n F F5 1 0.25000000 0.89563700 0.88800800 1.0\n F F6 1 0.75000000 0.50929100 0.16525000 1.0\n F F7 1 0.25000000 0.49070900 0.83475000 1.0\n", "composition": {"Ba": 2.0, "F": 6.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF3", "identifiers": {"materials_project_id": "mp-1080821"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7896000000000003, "density": 4.492689534780832, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.19264289375, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 1.9995697, "volume": 143.6465255395852}, "record_id": "mp-1080821", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.442775, "alpha": 81.47290379274853, "b": 4.674879, "beta": 90.0, "c": 6.99355378536349, "gamma": 90.0, "matrix": [[4.442775, 0.0, 0.0], [0.0, 4.674879, 0.0], [0.0, 1.036984, 6.916246]], "pbc": [true, true, true], "volume": 143.6465255395852}, "properties": {}, "sites": [{"abc": [0.75, 0.208854, 0.711176], "label": "Ba", "properties": {"magmom": 0.002}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.33208125, 1.71384531185, 4.918668165296]}, {"abc": [0.25, 0.791146, 0.288824], "label": "Ba", "properties": {"magmom": 0.002}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.11069375, 3.99801768815, 1.9975778347040003]}, {"abc": [0.75, 0.751886, 0.52362], "label": "F", "properties": {"magmom": 0.014}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.33208125, 4.057961633874, 3.6214847305199998]}, {"abc": [0.25, 0.248114, 0.47638], "label": "F", "properties": {"magmom": 0.014}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.11069375, 1.653901366126, 3.2947612694800004]}, {"abc": [0.75, 0.104363, 0.111992], "label": "F", "properties": {"magmom": 0.425}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.33208125, 0.604018309205, 0.7745642220319999]}, {"abc": [0.25, 0.895637, 0.888008], "label": "F", "properties": {"magmom": 0.425}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.11069375, 5.107844690795, 6.141681777968]}, {"abc": [0.75, 0.509291, 0.16525], "label": "F", "properties": {"magmom": 0.47}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.33208125, 2.5522354067890003, 1.1429096515000001]}, {"abc": [0.25, 0.490709, 0.83475], "label": "F", "properties": {"magmom": 0.47}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.11069375, 3.159627593211, 5.7733363485]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_BaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54976780\n_cell_length_b 4.54976780\n_cell_length_c 4.54976780\n_cell_angle_alpha 124.38743812\n_cell_angle_beta 124.38743812\n_cell_angle_gamma 82.55512942\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF3\n_chemical_formula_sum 'Ba1 F3'\n_cell_volume 61.60875888\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 Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0\n F F1 1 0.75000000 0.25000000 0.50000000 1.0\n F F2 1 0.25000000 0.75000000 0.50000000 1.0\n F F3 1 0.50000000 0.50000000 0.00000000 1.0\n", "composition": {"Ba": 1.0, "F": 3.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF3", "identifiers": {"materials_project_id": "mp-1183303"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.237560808786261, "energy_above_hull": 0.061207927499999926, "formation_energy_per_atom": -3.13143496625, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.9999998, "volume": 61.608758882254946}, "record_id": "mp-1183303", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.549767801943128, "alpha": 124.38743811869908, "b": 4.549767801943128, "beta": 124.38743811869908, "c": 4.549767801943128, "gamma": 82.55512942027332, "matrix": [[-2.1223921, 2.1223921, 3.41925293], [2.1223921, -2.1223921, 3.41925293], [2.1223921, 2.1223921, -3.41925293]], "pbc": [true, true, true], "volume": 61.608758882254946}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 2.1223921, 1.709626465]}, {"abc": [0.25, 0.75, 0.5], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.1223921, 0.0, 1.709626465]}, {"abc": [0.5, 0.5, 0.0], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 3.41925293]}], "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_BaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47367466\n_cell_length_b 4.70904559\n_cell_length_c 6.39141719\n_cell_angle_alpha 90.21503464\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF3\n_chemical_formula_sum 'Ba2 F6'\n_cell_volume 134.64536278\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 Ba Ba0 1 0.75000000 0.24878520 0.28250432 1.0\n Ba Ba1 1 0.25000000 0.75121480 0.71749568 1.0\n F F2 1 0.75000000 0.75016780 0.47084189 1.0\n F F3 1 0.25000000 0.24983220 0.52915811 1.0\n F F4 1 0.75000000 0.04893331 0.86647022 1.0\n F F5 1 0.25000000 0.95106669 0.13352978 1.0\n F F6 1 0.75000000 0.45952768 0.86685681 1.0\n F F7 1 0.25000000 0.54047232 0.13314319 1.0\n", "composition": {"Ba": 2.0, "F": 6.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF3", "identifiers": {"materials_project_id": "mp-1523886"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3986, "density": 4.793029842696883, "energy_above_hull": 0.0007897275000008364, "formation_energy_per_atom": -3.078845863749999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 2.0000003, "volume": 134.64536278292798}, "record_id": "mp-1523886", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.47367466, "alpha": 90.21503463822127, "b": 4.70904559417419, "beta": 90.0, "c": 6.391417190290337, "gamma": 90.0, "matrix": [[0.0, -4.47367466, 0.0], [0.60028273, 0.0, -4.67062855], [6.33617271, 0.0, 0.83852793]], "pbc": [true, true, true], "volume": 134.64536278292798}, "properties": {}, "sites": [{"abc": [0.75, 0.2487852, 0.28250432], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.939337621880703, -3.3552559950000003, -0.9250954952718025]}, {"abc": [0.25, 0.7512148, 0.71749568], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.997117818119296, -1.118418665, -2.9070051247281974]}, {"abc": [0.75, 0.7501678, 0.47084189], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.4336483090849157, -3.3552559950000003, -3.1089410685917027]}, {"abc": [0.25, 0.2498322, 0.52915811], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.502807130915084, -1.118418665, -0.7231595514082977]}, {"abc": [0.75, 0.04893331, 0.86647022], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.5194787829064325, -3.3552559950000003, 0.4980101652512441]}, {"abc": [0.25, 0.95106669, 0.13352978], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.4169766570935673, -1.118418665, -4.330110785251244]}, {"abc": [0.75, 0.45952768, 0.86685681], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.768400993260621, -3.3552559950000003, -1.4193994552275606]}, {"abc": [0.25, 0.54047232, 0.13314319], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.1680544467393785, -1.118418665, -2.4127011647724395]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_BaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46690969\n_cell_length_b 4.70821860\n_cell_length_c 6.40552835\n_cell_angle_alpha 89.50548897\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaF3\n_chemical_formula_sum 'Ba2 F6'\n_cell_volume 134.71084883\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 Ba Ba0 1 0.75000000 0.24716842 0.71754348 1.0\n Ba Ba1 1 0.25000000 0.75283158 0.28245652 1.0\n F F2 1 0.75000000 0.74904910 0.52910692 1.0\n F F3 1 0.25000000 0.25095090 0.47089308 1.0\n F F4 1 0.75000000 0.05454325 0.13566985 1.0\n F F5 1 0.25000000 0.94545675 0.86433015 1.0\n F F6 1 0.75000000 0.46530101 0.13059705 1.0\n F F7 1 0.25000000 0.53469899 0.86940295 1.0\n", "composition": {"Ba": 2.0, "F": 6.0}, "description": "", "elements": ["Ba", "F"], "formula": "BaF3", "identifiers": {"materials_project_id": "mp-2911895"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4012, "density": 4.790699840476354, "energy_above_hull": 0.0008835812499992102, "formation_energy_per_atom": -3.0787520100000005, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9999999, "volume": 134.71084882979267}, "record_id": "mp-2911895", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.46690969, "alpha": 89.50548897446181, "b": 4.708218600938476, "beta": 90.0, "c": 6.405528348291599, "gamma": 90.0, "matrix": [[4.46690969, 0.0, 0.0], [0.0, 4.69443693, -0.3599782], [0.0, 0.54485448, 6.38231361]], "pbc": [true, true, true], "volume": 134.71084882979267}, "properties": {}, "sites": [{"abc": [0.75, 0.24716842, 0.71754348], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.3501822674999997, 1.551273338450541, 4.490612275242318]}, {"abc": [0.25, 0.75283158, 0.28245652], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.1167274225, 3.688018071549459, 1.5317231347576812]}, {"abc": [0.75, 0.7490491, 0.52910692], "label": "F", "properties": {"magmom": 0.007}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.3501822674999997, 3.8046500331842648, 3.1072849499315613]}, {"abc": [0.25, 0.2509509, 0.47089308], "label": "F", "properties": {"magmom": 0.007}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.1167274225, 1.4346413768157351, 2.915050460068439]}, {"abc": [0.75, 0.05454325, 0.13566985], "label": "F", "properties": {"magmom": 0.461}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.3501822674999997, 0.32997017265565054, 0.8462531491645086]}, {"abc": [0.25, 0.94545675, 0.86433015], "label": "F", "properties": {"magmom": 0.461}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.1167274225, 4.909321237344349, 5.176082260835491]}, {"abc": [0.75, 0.46530101, 0.13059705], "label": "F", "properties": {"magmom": 0.467}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.3501822674999997, 2.2554826326775834, 0.6660131096028684]}, {"abc": [0.25, 0.53469899, 0.86940295], "label": "F", "properties": {"magmom": 0.467}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.1167274225, 2.9838087773224165, 5.356322300397132]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
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