raw/materials_project/materials_project-part-111.jsonl

{"cif": "# generated using pymatgen\ndata_Li5AlO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.57360415\n_cell_length_b   6.24659526\n_cell_length_c   6.36120716\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   Li5AlO4\n_chemical_formula_sum   'Li10 Al2 O8'\n_cell_volume   181.73621537\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  0.74577658  0.48903098  0.44753464  1.0\n  Li  Li1  1  0.74577658  0.01096902  0.05246536  1.0\n  Li  Li2  1  0.25422342  0.98903098  0.55246536  1.0\n  Li  Li3  1  0.25422342  0.51096902  0.94753464  1.0\n  Li  Li4  1  0.25422342  0.51096902  0.55246536  1.0\n  Li  Li5  1  0.25422342  0.98903098  0.94753464  1.0\n  Li  Li6  1  0.74577658  0.01096902  0.44753464  1.0\n  Li  Li7  1  0.74577658  0.48903098  0.05246536  1.0\n  Li  Li8  1  0.79485573  0.25000000  0.75000000  1.0\n  Li  Li9  1  0.20514427  0.75000000  0.25000000  1.0\n  Al  Al10  1  0.22476311  0.25000000  0.25000000  1.0\n  Al  Al11  1  0.77523689  0.75000000  0.75000000  1.0\n  O  O12  1  0.01470284  0.25000000  0.48319543  1.0\n  O  O13  1  0.01470284  0.25000000  0.01680457  1.0\n  O  O14  1  0.56905736  0.98722511  0.75000000  1.0\n  O  O15  1  0.56905736  0.51277489  0.75000000  1.0\n  O  O16  1  0.43094264  0.48722511  0.25000000  1.0\n  O  O17  1  0.43094264  0.01277489  0.25000000  1.0\n  O  O18  1  0.98529716  0.75000000  0.98319543  1.0\n  O  O19  1  0.98529716  0.75000000  0.51680457  1.0\n", "composition": {"Al": 2.0, "Li": 10.0, "O": 8.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "Li5AlO4", "identifiers": {"materials_project_id": "mp-7535"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.795, "density": 2.296773068186597, "energy_above_hull": 0.0032938423749993007, "formation_energy_per_atom": -2.492909137666666, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 181.73621537075636}, "record_id": "mp-7535", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.57360415, "alpha": 90.0, "b": 6.24659526, "beta": 90.0, "c": 6.36120716, "gamma": 90.0, "matrix": [[4.57360415, 0.0, 0.0], [0.0, 6.24659526, 0.0], [0.0, 0.0, 6.36120716]], "pbc": [true, true, true], "volume": 181.73621537075636}, "properties": {}, "sites": [{"abc": [0.74577658, 0.48903098, 0.44753464], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.410886861260807, 3.054778601661155, 2.8468605563160225]}, {"abc": [0.74577658, 0.01096902, 0.05246536], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.410886861260807, 0.0685190283388452, 0.3337430236839776]}, {"abc": [0.25422342, 0.98903098, 0.55246536], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.162717288739193, 6.178076231661155, 3.5143466036839777]}, {"abc": [0.25422342, 0.51096902, 0.94753464], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.162717288739193, 3.1918166583388454, 6.027464136316023]}, {"abc": [0.25422342, 0.51096902, 0.55246536], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.162717288739193, 3.1918166583388454, 3.5143466036839777]}, {"abc": [0.25422342, 0.98903098, 0.94753464], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.162717288739193, 6.178076231661155, 6.027464136316023]}, {"abc": [0.74577658, 0.01096902, 0.44753464], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.410886861260807, 0.0685190283388452, 2.8468605563160225]}, {"abc": [0.74577658, 0.48903098, 0.05246536], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.410886861260807, 3.054778601661155, 0.3337430236839776]}, {"abc": [0.79485573, 0.25, 0.75], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.6353554653792797, 1.561648815, 4.77090537]}, {"abc": [0.20514427, 0.75, 0.25], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9382486846207205, 4.6849464450000005, 1.59030179]}, {"abc": [0.22476311, 0.25, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.0279774926629066, 1.561648815, 1.59030179]}, {"abc": [0.77523689, 0.75, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.5456266573370936, 4.6849464450000005, 4.77090537]}, {"abc": [0.01470284, 0.25, 0.48319543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.067244970040786, 1.561648815, 3.073706228995279]}, {"abc": [0.01470284, 0.25, 0.01680457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.067244970040786, 1.561648815, 0.10689735100472121]}, {"abc": [0.56905736, 0.98722511, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.602643103284044, 6.166795692678979, 4.77090537]}, {"abc": [0.56905736, 0.51277489, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.602643103284044, 3.2030971973210214, 4.77090537]}, {"abc": [0.43094264, 0.48722511, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9709610467159562, 3.043498062678979, 1.59030179]}, {"abc": [0.43094264, 0.01277489, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9709610467159562, 0.0797995673210214, 1.59030179]}, {"abc": [0.98529716, 0.75, 0.98319543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.506359179959214, 4.6849464450000005, 6.254309808995279]}, {"abc": [0.98529716, 0.75, 0.51680457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.506359179959214, 4.6849464450000005, 3.2875009310047214]}], "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_Li5AlO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.88488207\n_cell_length_b   9.00464381\n_cell_length_c   9.03579114\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   Li5AlO4\n_chemical_formula_sum   'Li40 Al8 O32'\n_cell_volume   722.91026226\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  Li  Li0  1  0.86818061  0.14659587  0.62040468  1.0\n  Li  Li1  1  0.36818061  0.85340413  0.87959532  1.0\n  Li  Li2  1  0.63181939  0.64659587  0.37959532  1.0\n  Li  Li3  1  0.13181939  0.35340413  0.12040468  1.0\n  Li  Li4  1  0.13181939  0.85340413  0.37959532  1.0\n  Li  Li5  1  0.63181939  0.14659587  0.12040468  1.0\n  Li  Li6  1  0.36818061  0.35340413  0.62040468  1.0\n  Li  Li7  1  0.86818061  0.64659587  0.87959532  1.0\n  Li  Li8  1  0.83314267  0.10605553  0.88043315  1.0\n  Li  Li9  1  0.33314267  0.89394447  0.61956685  1.0\n  Li  Li10  1  0.66685733  0.60605553  0.11956685  1.0\n  Li  Li11  1  0.16685733  0.39394447  0.38043315  1.0\n  Li  Li12  1  0.16685733  0.89394447  0.11956685  1.0\n  Li  Li13  1  0.66685733  0.10605553  0.38043315  1.0\n  Li  Li14  1  0.33314267  0.39394447  0.88043315  1.0\n  Li  Li15  1  0.83314267  0.60605553  0.61956685  1.0\n  Li  Li16  1  0.90035135  0.12716554  0.14414898  1.0\n  Li  Li17  1  0.40035135  0.87283446  0.35585102  1.0\n  Li  Li18  1  0.59964865  0.62716554  0.85585102  1.0\n  Li  Li19  1  0.86236926  0.88614477  0.39791859  1.0\n  Li  Li20  1  0.09964865  0.87283446  0.85585102  1.0\n  Li  Li21  1  0.59964865  0.12716554  0.64414898  1.0\n  Li  Li22  1  0.40035135  0.37283446  0.14414898  1.0\n  Li  Li23  1  0.90035135  0.62716554  0.35585102  1.0\n  Li  Li24  1  0.89740574  0.38152510  0.84086660  1.0\n  Li  Li25  1  0.39740574  0.61847490  0.65913340  1.0\n  Li  Li26  1  0.60259426  0.88152510  0.15913340  1.0\n  Li  Li27  1  0.10259426  0.11847490  0.34086660  1.0\n  Li  Li28  1  0.10259426  0.61847490  0.15913340  1.0\n  Li  Li29  1  0.60259426  0.38152510  0.34086660  1.0\n  Li  Li30  1  0.39740574  0.11847490  0.84086660  1.0\n  Li  Li31  1  0.89740574  0.88152510  0.65913340  1.0\n  Li  Li32  1  0.86236926  0.38614477  0.10208141  1.0\n  Li  Li33  1  0.36236926  0.61385523  0.39791859  1.0\n  Li  Li34  1  0.63763074  0.88614477  0.89791859  1.0\n  Li  Li35  1  0.13763074  0.11385523  0.60208141  1.0\n  Li  Li36  1  0.13763074  0.61385523  0.89791859  1.0\n  Li  Li37  1  0.63763074  0.38614477  0.60208141  1.0\n  Li  Li38  1  0.36236926  0.11385523  0.10208141  1.0\n  Li  Li39  1  0.09964865  0.37283446  0.64414898  1.0\n  Al  Al40  1  0.88373688  0.35574737  0.37707874  1.0\n  Al  Al41  1  0.38373688  0.64425263  0.12292126  1.0\n  Al  Al42  1  0.61626312  0.85574737  0.62292126  1.0\n  Al  Al43  1  0.11626312  0.14425263  0.87707874  1.0\n  Al  Al44  1  0.11626312  0.64425263  0.62292126  1.0\n  Al  Al45  1  0.61626312  0.35574737  0.87707874  1.0\n  Al  Al46  1  0.38373688  0.14425263  0.37707874  1.0\n  Al  Al47  1  0.88373688  0.85574737  0.12292126  1.0\n  O  O48  1  0.76742054  0.25189278  0.25654931  1.0\n  O  O49  1  0.26742054  0.74810722  0.24345069  1.0\n  O  O50  1  0.73257946  0.75189278  0.74345069  1.0\n  O  O51  1  0.23257946  0.24810722  0.75654931  1.0\n  O  O52  1  0.23257946  0.74810722  0.74345069  1.0\n  O  O53  1  0.73257946  0.25189278  0.75654931  1.0\n  O  O54  1  0.26742054  0.24810722  0.25654931  1.0\n  O  O55  1  0.76742054  0.75189278  0.24345069  1.0\n  O  O56  1  0.76099345  0.48579826  0.46214603  1.0\n  O  O57  1  0.26099345  0.51420174  0.03785397  1.0\n  O  O58  1  0.73900655  0.98579826  0.53785397  1.0\n  O  O59  1  0.23900655  0.01420174  0.96214603  1.0\n  O  O60  1  0.23900655  0.51420174  0.53785397  1.0\n  O  O61  1  0.73900655  0.48579826  0.96214603  1.0\n  O  O62  1  0.26099345  0.01420174  0.46214603  1.0\n  O  O63  1  0.76099345  0.98579826  0.03785397  1.0\n  O  O64  1  -0.00028922  0.46325021  0.25730444  1.0\n  O  O65  1  0.49971078  0.53674979  0.24269556  1.0\n  O  O66  1  0.50028922  0.96325021  0.74269556  1.0\n  O  O67  1  0.00028922  0.03674979  0.75730444  1.0\n  O  O68  1  0.00657217  0.75220903  0.01034663  1.0\n  O  O69  1  0.50028922  0.46325021  0.75730444  1.0\n  O  O70  1  0.49971078  0.03674979  0.25730444  1.0\n  O  O71  1  -0.00028922  0.96325021  0.24269556  1.0\n  O  O72  1  0.00657217  0.25220903  0.48965337  1.0\n  O  O73  1  0.50657217  0.74779097  0.01034663  1.0\n  O  O74  1  0.49342783  0.75220903  0.51034663  1.0\n  O  O75  1  0.99342783  0.24779097  0.98965337  1.0\n  O  O76  1  0.99342783  0.74779097  0.51034663  1.0\n  O  O77  1  0.49342783  0.25220903  0.98965337  1.0\n  O  O78  1  0.50657217  0.24779097  0.48965337  1.0\n  O  O79  1  0.00028922  0.53674979  0.74269556  1.0\n", "composition": {"Al": 8.0, "Li": 40.0, "O": 32.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "Li5AlO4", "identifiers": {"materials_project_id": "mp-15960"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.662000000000001, "density": 2.3095914763835164, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.496202980041666, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 722.9102622621566}, "record_id": "mp-15960", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.88488207, "alpha": 90.0, "b": 9.00464381, "beta": 90.0, "c": 9.03579114, "gamma": 90.0, "matrix": [[8.88488207, 0.0, 0.0], [0.0, 9.00464381, 0.0], [0.0, 0.0, 9.03579114]], "pbc": [true, true, true], "volume": 722.9102622621566}, "properties": {}, "sites": [{"abc": [0.86818061, 0.14659587, 0.62040468], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.713682335310662, 1.3200435933670644, 5.605847110758536]}, {"abc": [0.36818061, 0.85340413, 0.87959532], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.271241300310663, 7.684600216632935, 7.9478395992414645]}, {"abc": [0.63181939, 0.64659587, 0.37959532], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [5.613640769689337, 5.822365498367064, 3.429944029241465]}, {"abc": [0.13181939, 0.35340413, 0.12040468], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.1711997346893372, 3.1822783116329347, 1.0879515407585352]}, {"abc": [0.13181939, 0.85340413, 0.37959532], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.1711997346893372, 7.684600216632935, 3.429944029241465]}, {"abc": [0.63181939, 0.14659587, 0.12040468], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [5.613640769689337, 1.3200435933670644, 1.0879515407585352]}, {"abc": [0.36818061, 0.35340413, 0.62040468], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.271241300310663, 3.1822783116329347, 5.605847110758536]}, {"abc": [0.86818061, 0.64659587, 0.87959532], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.713682335310662, 5.822365498367064, 7.9478395992414645]}, {"abc": [0.83314267, 0.10605553, 0.88043315], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.402374370434926, 0.9549922717307692, 7.955410056132291]}, {"abc": 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0.25220903, 0.98965337], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.384048079606008, 2.2710524808156043, 8.942301152317143]}, {"abc": [0.50657217, 0.24779097, 0.48965337], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.500833990393992, 2.2312694241843953, 4.424405582317142]}, {"abc": [0.00028922, 0.53674979, 0.74269556], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0025696855922854004, 4.833240674042299, 6.71084196076534]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiAl5O8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.89825601\n_cell_length_b   7.89825601\n_cell_length_c   7.89825601\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   LiAl5O8\n_chemical_formula_sum   'Li4 Al20 O32'\n_cell_volume   492.71254483\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  Li  Li0  1  0.12500000  0.87500000  0.37500000  1.0\n  Li  Li1  1  0.37500000  0.12500000  0.87500000  1.0\n  Li  Li2  1  0.62500000  0.62500000  0.62500000  1.0\n  Li  Li3  1  0.87500000  0.37500000  0.12500000  1.0\n  Al  Al4  1  0.99781007  0.99781007  0.99781007  1.0\n  Al  Al5  1  0.00218993  0.49781007  0.50218993  1.0\n  Al  Al6  1  0.11884179  0.62500000  0.13115821  1.0\n  Al  Al7  1  0.12500000  0.36884179  0.88115821  1.0\n  Al  Al8  1  0.13115821  0.11884179  0.62500000  1.0\n  Al  Al9  1  0.24781007  0.74781007  0.75218993  1.0\n  Al  Al10  1  0.25218993  0.25218993  0.25218993  1.0\n  Al  Al11  1  0.36884179  0.88115821  0.12500000  1.0\n  Al  Al12  1  0.37500000  0.63115821  0.38115821  1.0\n  Al  Al13  1  0.38115821  0.37500000  0.63115821  1.0\n  Al  Al14  1  0.49781007  0.50218993  0.00218993  1.0\n  Al  Al15  1  0.50218993  0.00218993  0.49781007  1.0\n  Al  Al16  1  0.61884179  0.87500000  0.86884179  1.0\n  Al  Al17  1  0.62500000  0.13115821  0.11884179  1.0\n  Al  Al18  1  0.63115821  0.38115821  0.37500000  1.0\n  Al  Al19  1  0.74781007  0.75218993  0.24781007  1.0\n  Al  Al20  1  0.75218993  0.24781007  0.74781007  1.0\n  Al  Al21  1  0.86884179  0.61884179  0.87500000  1.0\n  Al  Al22  1  0.87500000  0.86884179  0.61884179  1.0\n  Al  Al23  1  0.88115821  0.12500000  0.36884179  1.0\n  O  O24  1  0.61462785  0.88537215  0.11462785  1.0\n  O  O25  1  0.61523549  0.61493690  0.36742362  1.0\n  O  O26  1  0.86462785  0.86462785  0.86462785  1.0\n  O  O27  1  0.86523549  0.11742362  0.13506310  1.0\n  O  O28  1  0.86742362  0.88476451  0.38506310  1.0\n  O  O29  1  0.88506310  0.63257638  0.11523549  1.0\n  O  O30  1  0.11462785  0.61462785  0.88537215  1.0\n  O  O31  1  0.11493690  0.13257638  0.38476451  1.0\n  O  O32  1  0.11523549  0.88506310  0.63257638  1.0\n  O  O33  1  0.11742362  0.13506310  0.86523549  1.0\n  O  O34  1  0.13257638  0.38476451  0.11493690  1.0\n  O  O35  1  0.13506310  0.86523549  0.11742362  1.0\n  O  O36  1  0.36462785  0.63537215  0.13537215  1.0\n  O  O37  1  0.36493690  0.13476451  0.61742362  1.0\n  O  O38  1  0.36523549  0.38257638  0.86493690  1.0\n  O  O39  1  0.36742362  0.61523549  0.61493690  1.0\n  O  O40  1  0.38257638  0.86493690  0.36523549  1.0\n  O  O41  1  0.38476451  0.11493690  0.13257638  1.0\n  O  O42  1  0.38506310  0.86742362  0.88476451  1.0\n  O  O43  1  0.38537215  0.38537215  0.38537215  1.0\n  O  O44  1  0.61493690  0.36742362  0.61523549  1.0\n  O  O45  1  0.61742362  0.36493690  0.13476451  1.0\n  O  O46  1  0.63257638  0.11523549  0.88506310  1.0\n  O  O47  1  0.63476451  0.88257638  0.63506310  1.0\n  O  O48  1  0.63506310  0.63476451  0.88257638  1.0\n  O  O49  1  0.63537215  0.13537215  0.36462785  1.0\n  O  O50  1  0.86493690  0.36523549  0.38257638  1.0\n  O  O51  1  0.88257638  0.63506310  0.63476451  1.0\n  O  O52  1  0.88476451  0.38506310  0.86742362  1.0\n  O  O53  1  0.88537215  0.11462785  0.61462785  1.0\n  O  O54  1  0.13476451  0.61742362  0.36493690  1.0\n  O  O55  1  0.13537215  0.36462785  0.63537215  1.0\n", "composition": {"Al": 20.0, "Li": 4.0, "O": 32.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "LiAl5O8", "identifiers": {"materials_project_id": "mp-530399"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.2491, "density": 3.6377099104716346, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.350604872559512, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 492.71254483057214}, "record_id": "mp-530399", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.89825601, "alpha": 90.0, "b": 7.89825601, "beta": 90.0, "c": 7.89825601, "gamma": 90.0, "matrix": [[7.89825601, -0.0, 0.0], [0.0, 7.89825601, 0.0], [-0.0, 0.0, 7.89825601]], "pbc": [true, true, true], "volume": 492.71254483057214}, "properties": {}, "sites": [{"abc": [0.125, 0.875, 0.375], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.98728200125, 6.91097400875, 2.96184600375]}, {"abc": [0.375, 0.125, 0.875], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.96184600375, 0.98728200125, 6.91097400875]}, {"abc": [0.625, 0.625, 0.625], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [4.93641000625, 4.93641000625, 4.93641000625]}, {"abc": [0.875, 0.375, 0.125], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [6.91097400875, 2.96184600375, 0.98728200125]}, {"abc": [0.99781007, 0.99781007, 0.99781007], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.88095938221602, 7.88095938221602, 7.88095938221602]}, {"abc": [0.00218993, 0.49781007, 0.50218993], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0172966277839793, 3.9318313772160205, 3.9664246327839794]}, {"abc": [0.11884179, 0.625, 0.13115821], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9386428821066579, 4.93641000625, 1.035921120393342]}, {"abc": [0.125, 0.36884179, 0.88115821], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.98728200125, 2.913206884606658, 6.959613127893342]}, {"abc": [0.13115821, 0.11884179, 0.625], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.035921120393342, 0.9386428821066579, 4.93641000625]}, {"abc": [0.24781007, 0.74781007, 0.75218993], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9572673747160205, 5.90639537971602, 5.940988635283979]}, {"abc": [0.25218993, 0.25218993, 0.25218993], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9918606302839794, 1.9918606302839794, 1.9918606302839794]}, {"abc": [0.36884179, 0.88115821, 0.125], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.913206884606658, 6.959613127893342, 0.98728200125]}, {"abc": [0.375, 0.63115821, 0.38115821], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.96184600375, 4.985049125393343, 3.0104851228933422]}, {"abc": [0.38115821, 0.375, 0.63115821], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0104851228933422, 2.96184600375, 4.985049125393343]}, {"abc": [0.49781007, 0.50218993, 0.00218993], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.9318313772160205, 3.9664246327839794, 0.0172966277839793]}, {"abc": [0.50218993, 0.00218993, 0.49781007], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.9664246327839794, 0.0172966277839793, 3.9318313772160205]}, {"abc": [0.61884179, 0.875, 0.86884179], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.887770887106657, 6.91097400875, 6.862334889606657]}, {"abc": [0.625, 0.13115821, 0.11884179], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.93641000625, 1.035921120393342, 0.9386428821066579]}, {"abc": [0.63115821, 0.38115821, 0.375], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.985049125393343, 3.0104851228933422, 2.96184600375]}, {"abc": [0.74781007, 0.75218993, 0.24781007], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.90639537971602, 5.940988635283979, 1.9572673747160205]}, {"abc": [0.75218993, 0.24781007, 0.74781007], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.940988635283979, 1.9572673747160205, 5.90639537971602]}, {"abc": [0.86884179, 0.61884179, 0.875], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.862334889606657, 4.887770887106657, 6.91097400875]}, {"abc": [0.875, 0.86884179, 0.61884179], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.91097400875, 6.862334889606657, 4.887770887106657]}, {"abc": [0.88115821, 0.125, 0.36884179], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.959613127893342, 0.98728200125, 2.913206884606658]}, {"abc": [0.61462785, 0.88537215, 0.11462785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.854488110175878, 6.992895904824121, 0.9053601051758785]}, {"abc": [0.61523549, 0.6149369, 0.36742362], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.859287406457795, 4.856929066195769, 2.902005814880956]}, {"abc": [0.86462785, 0.86462785, 0.86462785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.829052112675878, 6.829052112675878, 6.829052112675878]}, {"abc": [0.86523549, 0.11742362, 0.1350631], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.833851408957795, 0.9274418123809562, 1.066762941304231]}, {"abc": [0.86742362, 0.88476451, 0.3850631], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.851133819880956, 6.988096608542205, 3.041326943804231]}, {"abc": [0.8850631, 0.63257638, 0.11523549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.9904549488042305, 4.996250195119044, 0.9101594014577948]}, {"abc": [0.11462785, 0.61462785, 0.88537215], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9053601051758785, 4.854488110175878, 6.992895904824121]}, {"abc": [0.1149369, 0.13257638, 0.38476451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.907801061195769, 1.0471221901190437, 3.038968603542205]}, {"abc": [0.11523549, 0.8850631, 0.63257638], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9101594014577948, 6.9904549488042305, 4.996250195119044]}, {"abc": [0.11742362, 0.1350631, 0.86523549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9274418123809562, 1.066762941304231, 6.833851408957795]}, {"abc": [0.13257638, 0.38476451, 0.1149369], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0471221901190437, 3.038968603542205, 0.907801061195769]}, {"abc": [0.1350631, 0.86523549, 0.11742362], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.066762941304231, 6.833851408957795, 0.9274418123809562]}, {"abc": [0.36462785, 0.63537215, 0.13537215], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8799241076758784, 5.018331902324122, 1.0692038973241214]}, {"abc": [0.3649369, 0.13476451, 0.61742362], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.882365063695769, 1.064404601042205, 4.876569817380956]}, {"abc": [0.36523549, 0.38257638, 0.8649369], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.884723403957795, 3.0216861926190437, 6.831493068695769]}, {"abc": [0.36742362, 0.61523549, 0.6149369], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.902005814880956, 4.859287406457795, 4.856929066195769]}, {"abc": [0.38257638, 0.8649369, 0.36523549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0216861926190437, 6.831493068695769, 2.884723403957795]}, {"abc": [0.38476451, 0.1149369, 0.13257638], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.038968603542205, 0.907801061195769, 1.0471221901190437]}, {"abc": [0.3850631, 0.86742362, 0.88476451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.041326943804231, 6.851133819880956, 6.988096608542205]}, {"abc": [0.38537215, 0.38537215, 0.38537215], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0437678998241218, 3.0437678998241218, 3.0437678998241218]}, {"abc": [0.6149369, 0.36742362, 0.61523549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.856929066195769, 2.902005814880956, 4.859287406457795]}, {"abc": [0.61742362, 0.3649369, 0.13476451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.876569817380956, 2.882365063695769, 1.064404601042205]}, {"abc": [0.63257638, 0.11523549, 0.8850631], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.996250195119044, 0.9101594014577948, 6.9904549488042305]}, {"abc": [0.63476451, 0.88257638, 0.6350631], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.013532606042205, 6.9708141976190445, 5.015890946304231]}, {"abc": [0.6350631, 0.63476451, 0.88257638], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.015890946304231, 5.013532606042205, 6.9708141976190445]}, {"abc": [0.63537215, 0.13537215, 0.36462785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.018331902324122, 1.0692038973241214, 2.8799241076758784]}, {"abc": [0.8649369, 0.36523549, 0.38257638], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.831493068695769, 2.884723403957795, 3.0216861926190437]}, {"abc": [0.88257638, 0.6350631, 0.63476451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.9708141976190445, 5.015890946304231, 5.013532606042205]}, {"abc": [0.88476451, 0.3850631, 0.86742362], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.988096608542205, 3.041326943804231, 6.851133819880956]}, {"abc": [0.88537215, 0.11462785, 0.61462785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.992895904824121, 0.9053601051758785, 4.854488110175878]}, {"abc": [0.13476451, 0.61742362, 0.3649369], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.064404601042205, 4.876569817380956, 2.882365063695769]}, {"abc": [0.13537215, 0.36462785, 0.63537215], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0692038973241214, 2.8799241076758784, 5.018331902324122]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "P 4acd 2ab 3", "number": 212, "point_group": "432", "symbol": "P4_332", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiAlO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.15441713\n_cell_length_b   5.15441713\n_cell_length_c   6.23578610\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   LiAlO2\n_chemical_formula_sum   'Li4 Al4 O8'\n_cell_volume   165.67246457\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  Li  Li0  1  0.68653362  0.31346638  0.25000000  1.0\n  Li  Li1  1  0.18653362  0.18653362  0.50000000  1.0\n  Li  Li2  1  0.31346638  0.68653362  0.75000000  1.0\n  Li  Li3  1  0.81346638  0.81346638  -0.00000000  1.0\n  Al  Al4  1  0.82495825  0.82495825  0.50000000  1.0\n  Al  Al5  1  0.67504175  0.32495825  0.75000000  1.0\n  Al  Al6  1  0.32495825  0.67504175  0.25000000  1.0\n  Al  Al7  1  0.17504175  0.17504175  0.00000000  1.0\n  O  O8  1  0.29222225  0.33489812  0.22869346  1.0\n  O  O9  1  0.16510188  0.79222225  0.47869346  1.0\n  O  O10  1  0.79222225  0.16510188  0.52130654  1.0\n  O  O11  1  0.83489812  0.20777775  0.97869346  1.0\n  O  O12  1  0.20777775  0.83489812  0.02130654  1.0\n  O  O13  1  0.66510188  0.70777775  0.27130654  1.0\n  O  O14  1  0.33489812  0.29222225  0.77130654  1.0\n  O  O15  1  0.70777775  0.66510188  0.72869346  1.0\n", "composition": {"Al": 4.0, "Li": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "LiAlO2", "identifiers": {"materials_project_id": "mp-3427"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.5899, "density": 2.642924604464094, "energy_above_hull": 0.01406045374999998, "formation_energy_per_atom": -3.082882981458333, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 165.67246456582174}, "record_id": "mp-3427", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.15441713, "alpha": 90.0, "b": 5.15441713, "beta": 90.0, "c": 6.2357861, "gamma": 90.0, "matrix": [[5.15441713, 0.0, 0.0], [0.0, 5.15441713, 0.0], [0.0, -0.0, 6.2357861]], "pbc": [true, true, true], "volume": 165.67246456582174}, "properties": {}, "sites": [{"abc": [0.68653362, 0.31346638, 0.25], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.53868065124891, 1.6157364787510893, 1.558946525]}, {"abc": [0.18653362, 0.18653362, 0.5], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9614720862489106, 0.9614720862489106, 3.11789305]}, {"abc": [0.31346638, 0.68653362, 0.75], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.6157364787510893, 3.53868065124891, 4.676839575000001]}, {"abc": [0.81346638, 0.81346638, -0.0], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [4.19294504375109, 4.19294504375109, 0.0]}, {"abc": [0.82495825, 0.82495825, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.252178935334822, 4.252178935334822, 3.11789305]}, {"abc": [0.67504175, 0.32495825, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4794467596651772, 1.6749703703348224, 4.676839575000001]}, {"abc": [0.32495825, 0.67504175, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6749703703348224, 3.4794467596651772, 1.558946525]}, {"abc": [0.17504175, 0.17504175, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9022381946651774, 0.9022381946651774, 0.0]}, {"abc": [0.29222225, 0.33489812, 0.22869346], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5062353711671426, 1.7262046065327956, 1.426083499028906]}, {"abc": [0.16510188, 0.79222225, 0.47869346], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8510039584672043, 4.083443936167142, 2.985030024028906]}, {"abc": [0.79222225, 0.16510188, 0.52130654], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.083443936167142, 0.8510039584672043, 3.2507560759710943]}, {"abc": [0.83489812, 0.20777775, 0.97869346], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.303413171532795, 1.0709731938328575, 6.102923074028906]}, {"abc": [0.20777775, 0.83489812, 0.02130654], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0709731938328575, 4.303413171532795, 0.132863025971094]}, {"abc": [0.66510188, 0.70777775, 0.27130654], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4282125234672045, 3.648181758832857, 1.691809550971094]}, {"abc": [0.33489812, 0.29222225, 0.77130654], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7262046065327956, 1.5062353711671426, 4.809702600971094]}, {"abc": [0.70777775, 0.66510188, 0.72869346], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.648181758832857, 3.4282125234672045, 4.543976549028907]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4abw 2nw", "number": 92, "point_group": "422", "symbol": "P4_12_12", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiAlO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.97433835\n_cell_length_b   4.97433796\n_cell_length_c   4.97433926\n_cell_angle_alpha   32.61162233\n_cell_angle_beta   32.61162795\n_cell_angle_gamma   32.61164534\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiAlO2\n_chemical_formula_sum   'Li1 Al1 O2'\n_cell_volume   31.79552609\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  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.23860672  0.23860672  0.23860672  1.0\n  O  O3  1  0.76139328  0.76139328  0.76139328  1.0\n", "composition": {"Al": 1.0, "Li": 1.0, "O": 2.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "LiAlO2", "identifiers": {"materials_project_id": "mp-8001"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.1183000000000005, "density": 3.442778645178257, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.096943435208333, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 31.795526085917224}, "record_id": "mp-8001", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.97433834528204, "alpha": 32.611622334288654, "b": 4.974337959963213, "beta": 32.611627952270574, "c": 4.974339256044777, "gamma": 32.61164533650336, "matrix": [[2.67599309, -0.00353688, 4.19321958], [1.22133977, 2.38102433, 4.19321958], [-0.00579767, -0.00353688, 4.97433462]], "pbc": [true, true, true], "volume": 31.795526085917224}, "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": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9457675949999997, 1.186975285, 6.680386889999999]}, {"abc": [0.23860672, 0.23860672, 0.23860672], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9285464474504767, 0.5664405589498304, 3.1879704083078013]}, {"abc": [0.76139328, 0.76139328, 0.76139328], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.962988742549523, 1.8075100110501692, 10.172803371692197]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiAlO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.90236700\n_cell_length_b   3.90236700\n_cell_length_c   25.28056900\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   LiAlO2\n_chemical_formula_sum   'Li12 Al12 O24'\n_cell_volume   384.98434116\n_cell_formula_units_Z   12\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  0.50000000  0.50000000  0.83354900  1.0\n  Li  Li1  1  0.00000000  0.00000000  0.66700800  1.0\n  Li  Li2  1  0.50000000  0.00000000  0.75539900  1.0\n  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0\n  Li  Li4  1  0.00000000  0.50000000  0.58298500  1.0\n  Li  Li5  1  0.00000000  0.00000000  0.33299200  1.0\n  Li  Li6  1  0.50000000  0.00000000  0.41701500  1.0\n  Li  Li7  1  0.00000000  0.50000000  0.08856600  1.0\n  Li  Li8  1  0.50000000  0.50000000  0.16645100  1.0\n  Li  Li9  1  0.00000000  0.50000000  0.24460100  1.0\n  Li  Li10  1  0.50000000  0.00000000  0.91143400  1.0\n  Li  Li11  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al12  1  0.00000000  0.50000000  0.74942800  1.0\n  Al  Al13  1  0.50000000  0.00000000  0.58336300  1.0\n  Al  Al14  1  0.00000000  0.00000000  0.83343100  1.0\n  Al  Al15  1  0.00000000  0.50000000  0.41663700  1.0\n  Al  Al16  1  0.50000000  0.50000000  0.66683200  1.0\n  Al  Al17  1  0.50000000  0.00000000  0.25057200  1.0\n  Al  Al18  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al19  1  0.50000000  0.50000000  0.33316800  1.0\n  Al  Al20  1  0.50000000  0.00000000  0.08262900  1.0\n  Al  Al21  1  0.00000000  0.00000000  0.16656900  1.0\n  Al  Al22  1  0.00000000  0.50000000  0.91737100  1.0\n  Al  Al23  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O24  1  0.50000000  0.50000000  0.74240700  1.0\n  O  O25  1  0.00000000  0.50000000  0.83345600  1.0\n  O  O26  1  0.00000000  0.00000000  0.57491100  1.0\n  O  O27  1  0.50000000  0.00000000  0.65809300  1.0\n  O  O28  1  0.00000000  0.00000000  0.75838600  1.0\n  O  O29  1  0.50000000  0.00000000  0.83344800  1.0\n  O  O30  1  0.50000000  0.50000000  0.40817500  1.0\n  O  O31  1  0.00000000  0.50000000  0.49165200  1.0\n  O  O32  1  0.50000000  0.50000000  0.59182500  1.0\n  O  O33  1  0.00000000  0.50000000  0.67541900  1.0\n  O  O34  1  0.00000000  0.00000000  0.24161400  1.0\n  O  O35  1  0.50000000  0.00000000  0.32458100  1.0\n  O  O36  1  0.00000000  0.00000000  0.42508900  1.0\n  O  O37  1  0.50000000  0.00000000  0.50834800  1.0\n  O  O38  1  0.50000000  0.50000000  0.07553800  1.0\n  O  O39  1  0.00000000  0.50000000  0.16655200  1.0\n  O  O40  1  0.50000000  0.50000000  0.25759300  1.0\n  O  O41  1  0.00000000  0.50000000  0.34190700  1.0\n  O  O42  1  0.00000000  0.00000000  0.90845400  1.0\n  O  O43  1  0.50000000  0.00000000  0.00883300  1.0\n  O  O44  1  0.00000000  0.00000000  0.09154600  1.0\n  O  O45  1  0.50000000  0.00000000  0.16654400  1.0\n  O  O46  1  0.50000000  0.50000000  0.92446200  1.0\n  O  O47  1  0.00000000  0.50000000  0.99116700  1.0\n", "composition": {"Al": 12.0, "Li": 12.0, "O": 24.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "LiAlO2", "identifiers": {"materials_project_id": "mp-34993"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.5039, "density": 3.4120335769593924, "energy_above_hull": 0.10280165479166659, "formation_energy_per_atom": -2.994141780416667, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 6.31e-05, "volume": 384.98434116238525}, "record_id": "mp-34993", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.902367, "alpha": 90.0, "b": 3.902367, "beta": 90.0, "c": 25.280569, "gamma": 90.0, "matrix": [[3.902367, 0.0, 0.0], [0.0, 3.902367, 0.0], [0.0, 0.0, 25.280569]], "pbc": [true, true, true], "volume": 384.98434116238525}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.833549], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 21.072593009381]}, {"abc": [0.0, 0.0, 0.667008], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 16.862341767552]}, {"abc": [0.5, 0.0, 0.755399], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 0.0, 19.096916542031]}, {"abc": [0.5, 0.5, 0.5], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 12.6402845]}, {"abc": [0.0, 0.5, 0.582985], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 1.9511835, 14.738192518464999]}, {"abc": [0.0, 0.0, 0.332992], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 8.418227232448]}, {"abc": [0.5, 0.0, 0.417015], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 0.0, 10.542376481535001]}, {"abc": [0.0, 0.5, 0.088566], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 1.9511835, 2.2389988740540003]}, {"abc": [0.5, 0.5, 0.166451], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 4.2079759906189995]}, {"abc": [0.0, 0.5, 0.244601], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 1.9511835, 6.183652457969]}, {"abc": [0.5, 0.0, 0.911434], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9511835, 0.0, 23.041570125946]}, {"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": [0.0, 0.5, 0.749428], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.9511835, 18.945966264532]}, {"abc": [0.5, 0.0, 0.583363], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 0.0, 14.747748573547]}, {"abc": [0.0, 0.0, 0.833431], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 21.069609902239]}, {"abc": [0.0, 0.5, 0.416637], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.9511835, 10.532820426453]}, {"abc": [0.5, 0.5, 0.666832], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 16.857892387408]}, {"abc": [0.5, 0.0, 0.250572], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 0.0, 6.334602735468001]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 12.6402845]}, {"abc": [0.5, 0.5, 0.333168], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 8.422676612592001]}, {"abc": [0.5, 0.0, 0.082629], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 0.0, 2.0889081359009998]}, {"abc": [0.0, 0.0, 0.166569], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.210959097761]}, {"abc": [0.0, 0.5, 0.917371], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.9511835, 23.191660864099003]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 0.0]}, {"abc": [0.5, 0.5, 0.742407], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 18.768471389583002]}, {"abc": [0.0, 0.5, 0.833456], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 21.070241916464]}, {"abc": [0.0, 0.0, 0.574911], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 14.534077204358999]}, {"abc": [0.5, 0.0, 0.658093], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 16.636965494917]}, {"abc": [0.0, 0.0, 0.758386], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 19.172429601634]}, {"abc": [0.5, 0.0, 0.833448], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 21.070039671912]}, {"abc": [0.5, 0.5, 0.408175], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 10.318896251575]}, {"abc": [0.0, 0.5, 0.491652], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 12.429242309988]}, {"abc": [0.5, 0.5, 0.591825], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 14.961672748425]}, {"abc": [0.0, 0.5, 0.675419], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 17.074976633411]}, {"abc": [0.0, 0.0, 0.241614], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 6.108139398366]}, {"abc": [0.5, 0.0, 0.324581], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 8.205592366589]}, {"abc": [0.0, 0.0, 0.425089], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 10.746491795640999]}, {"abc": [0.5, 0.0, 0.508348], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 12.851326690012]}, {"abc": [0.5, 0.5, 0.075538], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 1.9096436211219998]}, {"abc": [0.0, 0.5, 0.166552], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 4.2105293280880005]}, {"abc": [0.5, 0.5, 0.257593], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 6.512097610417]}, {"abc": [0.0, 0.5, 0.341907], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 8.643603505083]}, {"abc": [0.0, 0.0, 0.908454], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 22.966234030326]}, {"abc": [0.5, 0.0, 0.008833], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 0.223303265977]}, {"abc": [0.0, 0.0, 0.091546], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.314334969674]}, {"abc": [0.5, 0.0, 0.166544], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 0.0, 4.210327083536]}, {"abc": [0.5, 0.5, 0.924462], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9511835, 1.9511835, 23.370925378878]}, {"abc": [0.0, 0.5, 0.991167], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9511835, 25.057265734023]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P -4 -2", "number": 115, "point_group": "-42m", "symbol": "P-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiAlO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.70918900\n_cell_length_b   3.70918900\n_cell_length_c   3.70918900\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   LiAlO3\n_chemical_formula_sum   'Li1 Al1 O3'\n_cell_volume   51.03133026\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  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O3  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O4  1  0.00000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Li": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Li", "O"], "formula": "LiAlO3", "identifiers": {"materials_project_id": "mp-1185313"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.6656680571473133, "energy_above_hull": 0.37512621773333255, "formation_energy_per_atom": -2.1047224416666666, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.999243, "volume": 51.03133026460131}, "record_id": "mp-1185313", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.709189, "alpha": 90.0, "b": 3.709189, "beta": 90.0, "c": 3.709189, "gamma": 90.0, "matrix": [[3.709189, 0.0, 0.0], [0.0, 3.709189, 0.0], [0.0, 0.0, 3.709189]], "pbc": [true, true, true], "volume": 51.03133026460131}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Li", "properties": {"magmom": -0.01}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.019}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.8545945, 1.8545945, 1.8545945]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.578}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8545945, 1.8545945, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.578}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8545945, 0.0, 1.8545945]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.578}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8545945, 1.8545945]}], "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"}}}