raw/materials_project/materials_project-part-107.jsonl

{"cif": "# generated using pymatgen\ndata_Al(NiO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.72140431\n_cell_length_b   5.72136812\n_cell_length_c   5.72116276\n_cell_angle_alpha   60.00117954\n_cell_angle_beta   60.00146833\n_cell_angle_gamma   59.99849326\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(NiO2)2\n_chemical_formula_sum   'Al2 Ni4 O8'\n_cell_volume   132.42670701\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.74999463  0.75000528  0.75000342  1.0\n  Al  Al1  1  0.50000529  0.49999508  0.49999661  1.0\n  Ni  Ni2  1  0.12499853  0.62499738  0.12500657  1.0\n  Ni  Ni3  1  0.12499736  0.12500653  0.62499783  1.0\n  Ni  Ni4  1  0.62498914  0.12500599  0.12500697  1.0\n  Ni  Ni5  1  0.12499799  0.12500698  0.12500597  1.0\n  O  O6  1  0.36566001  0.87813286  0.87811343  1.0\n  O  O7  1  0.87810455  0.87811362  0.87811631  1.0\n  O  O8  1  0.37189438  0.88428574  0.37189588  1.0\n  O  O9  1  0.37190824  0.37189295  0.88428281  1.0\n  O  O10  1  0.87811189  0.87811886  0.36566431  1.0\n  O  O11  1  0.87812645  0.36566190  0.87811546  1.0\n  O  O12  1  0.88429571  0.37187840  0.37189867  1.0\n  O  O13  1  0.37191584  0.37189842  0.37189573  1.0\n", "composition": {"Al": 2.0, "Ni": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al(NiO2)2", "identifiers": {"materials_project_id": "mp-768600"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.225528739469344, "energy_above_hull": 0.013075619285715767, "formation_energy_per_atom": -1.9116701621428567, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.0008776, "volume": 132.426707010178}, "record_id": "mp-768600", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.721404305250436, "alpha": 60.00117953697622, "b": 5.721368115239433, "beta": 60.00146832657969, "c": 5.721162761602062, "gamma": 59.99849325956149, "matrix": [[-4.817e-05, 4.04551628, 4.04577128], [4.04549336, -1.989e-05, 4.04574302], [4.04547517, 4.0454708, -1.72e-06]], "pbc": [true, true, true], "volume": 132.426707010178}, "properties": {}, "sites": [{"abc": [0.74999463, 0.75000528, 0.75000342], "label": "Al", "properties": {"magmom": -0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.068225465988695, 6.0682175034826935, 6.06863407072549]}, {"abc": [0.50000529, 0.49999508, 0.49999661], "label": "Al", "properties": {"magmom": -0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.045426561757023, 4.045491281732968, 4.045757787080244]}, {"abc": [0.12499853, 0.62499738, 0.12500657], "label": "Ni", "properties": {"magmom": -1.362}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.034127704650074, 1.0113815856363364, 3.0342940353582057]}, {"abc": [0.12499736, 0.12500653, 0.62499783], "label": "Ni", "properties": {"magmom": -1.362}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.0341202685176905, 3.034086839785503, 1.011453950369474]}, {"abc": [0.62498914, 0.12500599, 0.12500697], "label": "Ni", "properties": {"magmom": -1.362}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.0113933899902876, 3.0341133012555344, 3.034305009412601]}, {"abc": [0.12499799, 0.12500698, 0.12500597], "label": "Ni", "properties": {"magmom": -1.362}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.0114174341272393, 1.011386918584121, 1.0114591797757384]}, {"abc": [0.36566001, 0.87813286, 0.87811343], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.104849117993661, 5.0316482974902215, 5.0320751453250505]}, {"abc": [0.87810455, 0.87811362, 0.87811631], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.104758249216411, 7.104762677995921, 7.105230707749203]}, {"abc": [0.37189438, 0.88428574, 0.37189588], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.081849723725702, 3.008981103467442, 5.082191822427028]}, {"abc": [0.37190824, 0.37189295, 0.88428281], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.081816696148718, 5.08189372943232, 3.009237461870623]}, {"abc": [0.87811189, 0.87811886, 0.36566431], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.031667605431211, 5.031682769579592, 7.105282484821263]}, {"abc": [0.87812645, 0.3656619, 0.87811546], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.031634778927016, 7.104858028816984, 5.032071340864703]}, {"abc": [0.88429571, 0.3718784, 0.37189867], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.008895836644097, 5.081930504521619, 5.082181987968265]}, {"abc": [0.37191584, 0.37189842, 0.37189573], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.008989615062502, 3.0090775048099854, 3.009291221252448]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(NiO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78617820\n_cell_length_b   5.78626937\n_cell_length_c   5.79430356\n_cell_angle_alpha   120.00934191\n_cell_angle_beta   120.04545189\n_cell_angle_gamma   89.87465539\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(NiO2)2\n_chemical_formula_sum   'Al2 Ni4 O8'\n_cell_volume   137.21152663\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00001100  0.50000600  0.00000700  1.0\n  Al  Al1  1  0.00000400  0.00000400  0.50001100  1.0\n  Ni  Ni2  1  0.37116300  0.62118700  0.74999200  1.0\n  Ni  Ni3  1  0.62886700  0.37881700  0.25002700  1.0\n  Ni  Ni4  1  0.49999500  0.00001000  0.49999700  1.0\n  Ni  Ni5  1  0.00000100  0.99998200  0.99997800  1.0\n  O  O6  1  0.76711300  0.77396800  0.50843900  1.0\n  O  O7  1  0.76553400  0.25866700  0.99154300  1.0\n  O  O8  1  0.22319400  0.24816500  0.97364000  1.0\n  O  O9  1  0.23286400  0.22603700  0.49155000  1.0\n  O  O10  1  0.22543000  0.75045800  0.47360100  1.0\n  O  O11  1  0.23445200  0.74132500  0.00843200  1.0\n  O  O12  1  0.77455200  0.24953100  0.52640800  1.0\n  O  O13  1  0.77681900  0.75184800  0.02637600  1.0\n", "composition": {"Al": 2.0, "Ni": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al(NiO2)2", "identifiers": {"materials_project_id": "mp-1045504"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.0433048911648, "energy_above_hull": 0.10255423928571528, "formation_energy_per_atom": -1.8221915421428565, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.00068, "volume": 137.21152662557895}, "record_id": "mp-1045504", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.786178204993518, "alpha": 120.00934191338037, "b": 5.78626936911392, "beta": 120.04545188650106, "c": 5.794303561450246, "gamma": 89.87465538771764, "matrix": [[5.120527, 0.004102, -2.694447], [-1.405615, 4.925864, -2.690915], [-0.236025, -0.313449, 5.781003]], "pbc": [true, true, true], "volume": 137.21152662557895}, "properties": {}, "sites": [{"abc": [1.1e-05, 0.500006, 7e-06], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.702761260068, 2.4629594061629994, -1.345462817386]}, {"abc": [4e-06, 4e-06, 0.500011], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.118000236627, -0.15670822807499998, 2.890543549585]}, {"abc": [0.371163, 0.621187, 0.749992], "label": "Ni", "properties": {"magmom": 2.132}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8503835360960003, 2.8263209487860004, 1.6640655540099996]}, {"abc": [0.628867, 0.378817, 0.250027], "label": "Ni", "properties": {"magmom": 2.132}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.628646972779, 1.790209922199, -1.2684063120229998]}, {"abc": [0.499995, 1e-05, 0.499997], "label": "Ni", "properties": {"magmom": 1.804}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.44221204929, -0.154623321523, 1.5432472200760001]}, {"abc": [1e-06, 0.999982, 0.999978], "label": "Ni", "properties": {"magmom": 1.804}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.641604385853, 4.612333234427999, 3.090006559957]}, {"abc": [0.767113, 0.773968, 0.508439], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7201174832560002, 3.656238109767, -1.2103400379140004]}, {"abc": [0.765534, 0.258667, 0.991543], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3223223646380005, 0.9665005219489999, 2.9733713576260006]}, {"abc": [0.223194, 0.248165, 0.97364], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.564243075763, 0.9181560969879999, 4.3594404362270005]}, {"abc": [0.232864, 0.226037, 0.49155], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.758647312823, 0.9603068731459998, 1.6059659645870004]}, {"abc": [0.22543, 0.750458, 0.473601], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.012316296084999956, 3.5491289997229996, 0.11106092552300018]}, {"abc": [0.234452, 0.741325, 0.008432], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1565100935289999, 3.6499848499359997, -2.577815633123]}, {"abc": [0.774552, 0.249531, 0.526408], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4911244641390002, 1.0673309208959998, 0.284710203615]}, {"abc": [0.776819, 0.751848, 0.026376], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.914688441693, 3.6984199773859996, -3.963776949885]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(NiO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.04202573\n_cell_length_b   6.04202573\n_cell_length_c   6.04202573\n_cell_angle_alpha   129.89315613\n_cell_angle_beta   129.89315613\n_cell_angle_gamma   73.57762995\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(NiO2)2\n_chemical_formula_sum   'Al2 Ni4 O8'\n_cell_volume   126.70364848\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.75000000  0.25000000  0.50000000  1.0\n  Ni  Ni2  1  0.37500000  0.12500000  0.75000000  1.0\n  Ni  Ni3  1  0.37500000  0.62500000  0.25000000  1.0\n  Ni  Ni4  1  0.87500000  0.62500000  0.25000000  1.0\n  Ni  Ni5  1  0.37500000  0.62500000  0.75000000  1.0\n  O  O6  1  0.14916900  0.65111800  0.87284200  1.0\n  O  O7  1  0.77827600  0.27632700  0.12715800  1.0\n  O  O8  1  0.60083100  0.59888200  0.62715800  1.0\n  O  O9  1  0.97172400  0.97367300  0.37284200  1.0\n  O  O10  1  0.40111800  0.02827600  0.00194800  1.0\n  O  O11  1  0.02632700  0.39916900  0.99805200  1.0\n  O  O12  1  0.72367300  0.85083100  0.50194800  1.0\n  O  O13  1  0.34888200  0.22172400  0.49805200  1.0\n", "composition": {"Al": 2.0, "Ni": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al(NiO2)2", "identifiers": {"materials_project_id": "mp-1406186"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0007829738081923665, "density": 5.461559881238123, "energy_above_hull": 0.40804688428571545, "formation_energy_per_atom": -1.5166988971428563, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9990263, "volume": 126.70364848185038}, "record_id": "mp-1406186", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.042025729320093, "alpha": 129.8931561322857, "b": 6.042025729320093, "beta": 129.8931561322857, "c": 6.042025729320093, "gamma": 73.57762994949569, "matrix": [[-2.558575, 2.558575, 4.838746], [2.558575, -2.558575, 4.838746], [2.558575, 2.558575, -4.838746]], "pbc": [true, true, true], "volume": 126.70364848185038}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.5585750000000003, 2.419373]}, {"abc": [0.375, 0.125, 0.75], "label": "Ni", "properties": {"magmom": 0.575}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2792875, 2.5585750000000003, -1.2096865]}, {"abc": [0.375, 0.625, 0.25], "label": "Ni", "properties": {"magmom": 0.604}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2792874999999997, 1.1102230246251565e-16, 3.6290595000000003]}, {"abc": [0.875, 0.625, 0.25], "label": "Ni", "properties": {"magmom": 0.58}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.2792874999999997, 6.0484325000000005]}, {"abc": [0.375, 0.625, 0.75], "label": "Ni", "properties": {"magmom": 0.598}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.558575, 1.2792875000000001, 1.2096865]}, {"abc": [0.149169, 0.651118, 0.872842], "label": "O", "properties": {"magmom": -0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5175058828249997, 0.9489575574750002, -0.3510752160299999]}, {"abc": [0.778276, 0.276327, 0.127158], "label": "O", "properties": {"magmom": -0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.958930882825, 1.609617442525, 4.48767078397]}, {"abc": [0.600831, 0.598882, 0.627158], "label": "O", "properties": {"magmom": -0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.599644117175, 1.6096174425249998, 2.7704482160300006]}, {"abc": [0.971724, 0.973673, 0.372842], "label": "O", "properties": {"magmom": -0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9589308828249998, 0.948957557475, 7.6091942160300015]}, {"abc": [0.401118, 0.028276, 0.001948], "label": "O", "properties": {"magmom": -0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9489601160499997, 0.9589283242499999, 2.068302622716]}, {"abc": [0.026327, 0.399169, 0.998052], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5075351160499997, 1.5996466757499999, -2.7704530547760005]}, {"abc": [0.723673, 0.850831, 0.501948], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6096148839499997, 0.9589283242499997, 5.189826054776002]}, {"abc": [0.348882, 0.221724, 0.498052], "label": "O", "properties": {"magmom": -0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9489601160499999, 1.5996466757499999, 0.3510703772839996]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(NiO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   17.44794660\n_cell_length_b   5.75787893\n_cell_length_c   5.75787926\n_cell_angle_alpha   59.96879094\n_cell_angle_beta   60.32304060\n_cell_angle_gamma   60.32304807\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(NiO2)3\n_chemical_formula_sum   'Al4 Ni12 O24'\n_cell_volume   410.91717477\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.20319200  0.63002500  0.63002500  1.0\n  Al  Al1  1  0.88571300  0.61429800  0.61429800  1.0\n  Al  Al2  1  0.46347500  0.36997500  0.36997500  1.0\n  Al  Al3  1  0.78095400  0.38570200  0.38570200  1.0\n  Ni  Ni4  1  0.99759600  0.49678800  0.00548100  1.0\n  Ni  Ni5  1  0.33333300  0.50000000  0.00000000  1.0\n  Ni  Ni6  1  0.66907100  0.50321200  0.99451900  1.0\n  Ni  Ni7  1  0.99768000  0.00506000  0.00506000  1.0\n  Ni  Ni8  1  0.33333300  0.00000000  0.00000000  1.0\n  Ni  Ni9  1  0.66898700  0.99494000  0.99494000  1.0\n  Ni  Ni10  1  0.16269200  0.00412400  0.00412400  1.0\n  Ni  Ni11  1  0.50397500  0.99587600  0.99587600  1.0\n  Ni  Ni12  1  0.83333300  0.00000000  0.00000000  1.0\n  Ni  Ni13  1  0.99759600  0.00548100  0.49678800  1.0\n  Ni  Ni14  1  0.33333300  0.00000000  0.50000000  1.0\n  Ni  Ni15  1  0.66907100  0.99451900  0.50321200  1.0\n  O  O16  1  0.08001800  0.75325700  0.75325700  1.0\n  O  O17  1  0.39243900  0.77435000  0.77435100  1.0\n  O  O18  1  0.76160800  0.73836200  0.73836200  1.0\n  O  O19  1  0.07143100  0.24007200  0.80558600  1.0\n  O  O20  1  0.41968500  0.24169700  0.75766800  1.0\n  O  O21  1  0.74219500  0.25128500  0.77059200  1.0\n  O  O22  1  0.07143100  0.80558600  0.24007200  1.0\n  O  O23  1  0.41968500  0.75766800  0.24169800  1.0\n  O  O24  1  0.74219500  0.77059200  0.25128500  1.0\n  O  O25  1  0.07077500  0.24148200  0.24148200  1.0\n  O  O26  1  0.41920800  0.24272100  0.24272100  1.0\n  O  O27  1  0.74203900  0.25171400  0.25171400  1.0\n  O  O28  1  0.24698200  0.75830200  0.24233300  1.0\n  O  O29  1  0.59523500  0.75992700  0.19441400  1.0\n  O  O30  1  0.92447100  0.74871400  0.22940800  1.0\n  O  O31  1  0.27422800  0.22565000  0.22565000  1.0\n  O  O32  1  0.58664900  0.24674200  0.24674300  1.0\n  O  O33  1  0.90505800  0.26163800  0.26163800  1.0\n  O  O34  1  0.24698200  0.24233300  0.75830200  1.0\n  O  O35  1  0.59523500  0.19441400  0.75992800  1.0\n  O  O36  1  0.92447100  0.22940800  0.74871400  1.0\n  O  O37  1  0.24745900  0.75727900  0.75727900  1.0\n  O  O38  1  0.59589200  0.75851800  0.75851800  1.0\n  O  O39  1  0.92462700  0.74828600  0.74828600  1.0\n", "composition": {"Al": 4.0, "Ni": 12.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al(NiO2)3", "identifiers": {"materials_project_id": "mp-1045119"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.834042026140332, "energy_above_hull": 0.05316584458333384, "formation_energy_per_atom": -1.53839788525, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 12.0002908, "volume": 410.91717476878716}, "record_id": "mp-1045119", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 17.447946602307045, "alpha": 59.96879093671837, "b": 5.75787892647579, "beta": 60.323040597420594, "c": 5.757879262593997, "gamma": 60.323048066936835, "matrix": [[15.246506, 0.055409, 8.483621], [1.670833, 4.728188, 2.829439], [0.058643, 0.04314, 5.757419]], "pbc": [true, true, true], "volume": 410.91717476878716}, "properties": {}, "sites": [{"abc": [0.203192, 0.630025, 0.630025], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.187581164052, 3.017314588728, 7.133739129681999]}, {"abc": [0.885713, 0.614298, 0.614298], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [14.566442216626, 2.980093719361, 12.788943102456999]}, {"abc": [0.463475, 0.369975, 0.369975], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.706237251450001, 1.7909527630750002, 7.108869031525]}, {"abc": [0.780954, 0.385702, 0.385702], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [12.573882198876, 1.883582632442, 9.937286058749999]}, {"abc": [0.997596, 0.496788, 0.005481], "label": "Ni", "properties": {"magmom": 1.226}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [16.040224606263003, 2.4044193072480002, 9.900414130587]}, {"abc": [0.333333, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 1.246}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.917580084498, 2.3825636481970003, 4.242590338793]}, {"abc": [0.669071, 0.503212, 0.994519], "label": "Ni", "properties": {"magmom": 1.227}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [11.100099809239, 2.459257044555, 12.82581503062]}, {"abc": [0.99768, 0.00506, 0.00506], "label": "Ni", "properties": {"magmom": 1.23}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [15.219885254640001, 0.0794233708, 8.507388500760001]}, {"abc": [0.333333, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 1.243}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.082163584498, 0.018469648196999998, 2.827870838793]}, {"abc": [0.668987, 0.99494, 0.99494], "label": "Ni", "properties": {"magmom": 1.23}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [11.920439160862, 4.784252981003, 14.218840660446999]}, {"abc": [0.162692, 0.004124, 0.004124], "label": "Ni", "properties": {"magmom": 1.381}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.487616913176, 0.028691557700000002, 1.415629470124]}, {"abc": [0.503975, 0.995876, 0.995876], "label": "Ni", "properties": {"magmom": 1.381}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [9.406201502325999, 4.779575794103, 12.826978691083]}, {"abc": [0.833333, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 1.756}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [12.705416584498, 0.046174148197, 7.069681338792999]}, {"abc": [0.997596, 0.005481, 0.496788], "label": "Ni", "properties": {"magmom": 1.226}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [15.248144373933, 0.102622429512, 11.338951200447]}, {"abc": [0.333333, 0.0, 0.5], "label": "Ni", "properties": {"magmom": 1.246}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.111485084498, 0.040039648197, 5.706580338793]}, {"abc": [0.669071, 0.994519, 0.503212], "label": "Ni", "properties": {"magmom": 1.226}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [11.892180041569, 4.761053922291, 11.387277960759999]}, {"abc": [0.080018, 0.753257, 0.753257], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.52273482044, 3.5984699326580003, 7.146953281683999]}, {"abc": [0.392439, 0.77435, 0.774351], "label": "O", "properties": {"magmom": -0.329}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.322543367377, 3.716422532491, 9.978542991338]}, {"abc": [0.761608, 0.738362, 0.738362], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.88884029996, 3.565167222408, 12.801403269163998]}, {"abc": [0.071431, 0.240072, 0.805586], "label": "O", "properties": {"magmom": -0.404}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5374353698599998, 1.173816449855, 5.923358753793]}, {"abc": [0.419685, 0.241697, 0.757668], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.846997118735, 1.198728978721, 8.60652753626]}, {"abc": [0.742195, 0.251285, 0.770592], "label": "O", "properties": {"magmom": -0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.780925617731, 1.2624903432149999, 11.444117689258]}, {"abc": [0.071431, 0.805586, 0.240072], "label": "O", "properties": {"magmom": -0.403}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.44915138552, 3.8232766845270003, 4.267545072073]}, {"abc": [0.419685, 0.757668, 0.241698], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.678840463868, 3.6160779234690006, 7.095780525098999]}, {"abc": [0.742195, 0.770592, 0.251285], "label": "O", "properties": {"magmom": -0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.618147170061002, 3.695468564951, 9.923597179398]}, {"abc": [0.070775, 0.241482, 0.241482], "label": "O", "properties": {"magmom": -0.398}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4967087855820003, 1.1561114000710002, 2.6739999198309996]}, {"abc": [0.419208, 0.242721, 0.242721], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.811237431444001, 1.18132939956, 5.640612552785999]}, {"abc": [0.742039, 0.251714, 0.251714], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.748835387598, 1.242125695143, 8.456610017831]}, {"abc": [0.246982, 0.758302, 0.242333], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.046819684577, 3.6095336880340003, 5.636083552927]}, {"abc": [0.595235, 0.759927, 0.194414], "label": "O", "properties": {"magmom": -0.404}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.356366128303, 3.634446118351, 8.319238094353999]}, {"abc": [0.924471, 0.748714, 0.229408], "label": "O", "properties": {"magmom": -0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.359381880432, 3.601181224991, 11.282100158889]}, {"abc": [0.274228, 0.22565, 0.22565], "label": "O", "properties": {"magmom": -0.329}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.571275106768001, 1.091844862452, 4.2640709272879995]}, {"abc": [0.586649, 0.246742, 0.246743], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.371081924229001, 1.209792690957, 7.095652050083999]}, {"abc": [0.905058, 0.261638, 0.261638], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.251468869036, 1.298509073986, 9.924817408422]}, {"abc": [0.246982, 0.242333, 0.758302], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.214979622466999, 1.192194156522, 7.146830465547]}, {"abc": [0.595235, 0.194414, 0.759928], "label": "O", "properties": {"magmom": -0.403}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.444651783476, 0.984990611867, 9.975054605512998]}, {"abc": [0.924471, 0.229408, 0.748714], "label": "O", "properties": {"magmom": -0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.522161940292, 1.1682076883030001, 12.802617740768998]}, {"abc": [0.247459, 0.757279, 0.757279], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.0825809840580005, 3.626937952243, 8.601995608421]}, {"abc": [0.595892, 0.758518, 0.758518], "label": "O", "properties": {"magmom": -0.398}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.39710962992, 3.6521559517320004, 11.568608241376]}, {"abc": [0.924627, 0.748286, 0.748286], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.391473781398, 3.6215506012510006, 14.269610659755]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2Ni2O7\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.48146945\n_cell_length_b   6.48146945\n_cell_length_c   6.48146945\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2Ni2O7\n_chemical_formula_sum   'Al4 Ni4 O14'\n_cell_volume   192.53311493\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.62500000  0.62500000  0.12500000  1.0\n  Al  Al1  1  0.62500000  0.12500000  0.62500000  1.0\n  Al  Al2  1  0.12500000  0.62500000  0.62500000  1.0\n  Al  Al3  1  0.62500000  0.62500000  0.62500000  1.0\n  Ni  Ni4  1  0.12500000  0.12500000  0.62500000  1.0\n  Ni  Ni5  1  0.12500000  0.62500000  0.12500000  1.0\n  Ni  Ni6  1  0.62500000  0.12500000  0.12500000  1.0\n  Ni  Ni7  1  0.12500000  0.12500000  0.12500000  1.0\n  O  O8  1  0.75000000  0.75000000  0.75000000  1.0\n  O  O9  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O10  1  0.02995900  0.47004100  0.02995900  1.0\n  O  O11  1  0.77995900  0.22004100  0.77995900  1.0\n  O  O12  1  0.02995900  0.02995900  0.47004100  1.0\n  O  O13  1  0.47004100  0.02995900  0.02995900  1.0\n  O  O14  1  0.02995900  0.47004100  0.47004100  1.0\n  O  O15  1  0.47004100  0.47004100  0.02995900  1.0\n  O  O16  1  0.47004100  0.02995900  0.47004100  1.0\n  O  O17  1  0.22004100  0.77995900  0.77995900  1.0\n  O  O18  1  0.77995900  0.22004100  0.22004100  1.0\n  O  O19  1  0.22004100  0.77995900  0.22004100  1.0\n  O  O20  1  0.77995900  0.77995900  0.22004100  1.0\n  O  O21  1  0.22004100  0.22004100  0.77995900  1.0\n", "composition": {"Al": 4.0, "Ni": 4.0, "O": 14.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2Ni2O7", "identifiers": {"materials_project_id": "mp-1248873"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9683999999999999, "density": 4.887539135106368, "energy_above_hull": 0.2792369530303045, "formation_energy_per_atom": -1.7263637090909094, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0043593, "volume": 192.5331149251064}, "record_id": "mp-1248873", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.48146944979007, "alpha": 59.99999999999999, "b": 6.48146944979007, "beta": 59.99999999999999, "c": 6.48146944979007, "gamma": 59.99999999999999, "matrix": [[0.0, 4.583091, 4.583091], [4.583091, 0.0, 4.583091], [4.583091, 4.583091, 0.0]], "pbc": [true, true, true], "volume": 192.5331149251064}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.125], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4373182499999997, 3.4373182499999997, 5.7288637499999995]}, {"abc": [0.625, 0.125, 0.625], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4373182499999997, 5.7288637499999995, 3.4373182499999997]}, {"abc": [0.125, 0.625, 0.625], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.7288637499999995, 3.4373182499999997, 3.4373182499999997]}, {"abc": [0.625, 0.625, 0.625], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.7288637499999995, 5.7288637499999995, 5.7288637499999995]}, {"abc": [0.125, 0.125, 0.625], "label": "Ni", "properties": {"magmom": -0.009}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.4373182499999997, 3.4373182499999997, 1.14577275]}, {"abc": [0.125, 0.625, 0.125], "label": "Ni", "properties": {"magmom": -0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.4373182499999997, 1.14577275, 3.4373182499999997]}, {"abc": [0.625, 0.125, 0.125], "label": "Ni", "properties": {"magmom": -0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.14577275, 3.4373182499999997, 3.4373182499999997]}, {"abc": [0.125, 0.125, 0.125], "label": "Ni", "properties": {"magmom": -0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.14577275, 1.14577275, 1.14577275]}, {"abc": [0.75, 0.75, 0.75], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.874636499999999, 6.874636499999999, 6.874636499999999]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.583091, 4.583091, 4.583091]}, {"abc": [0.029959, 0.470041, 0.029959], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2915455, 0.27460964653799996, 2.2915455]}, {"abc": [0.779959, 0.220041, 0.779959], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.583091, 7.149246146537999, 4.583091]}, {"abc": [0.029959, 0.029959, 0.470041], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2915455, 2.2915455, 0.27460964653799996]}, {"abc": [0.470041, 0.029959, 0.029959], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.27460964653799996, 2.2915455, 2.2915455]}, {"abc": [0.029959, 0.470041, 0.470041], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.308481353462, 2.2915455, 2.2915455]}, {"abc": [0.470041, 0.470041, 0.029959], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2915455, 2.2915455, 4.308481353462]}, {"abc": [0.470041, 0.029959, 0.470041], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2915455, 4.308481353462, 2.2915455]}, {"abc": [0.220041, 0.779959, 0.779959], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.149246146537999, 4.583091, 4.583091]}, {"abc": [0.779959, 0.220041, 0.220041], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.016935853462, 4.583091, 4.583091]}, {"abc": [0.220041, 0.779959, 0.220041], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.583091, 2.016935853462, 4.583091]}, {"abc": [0.779959, 0.779959, 0.220041], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.583091, 4.583091, 7.149246146537999]}, {"abc": [0.220041, 0.220041, 0.779959], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.583091, 4.583091, 2.016935853462]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75969324\n_cell_length_b   5.75969324\n_cell_length_c   13.99505714\n_cell_angle_alpha   89.89882164\n_cell_angle_beta   89.89882164\n_cell_angle_gamma   60.13863189\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al12 Ni6 O24'\n_cell_volume   402.63182854\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.83305600  0.32880900  0.16744200  1.0\n  Al  Al1  1  0.99927300  0.99927300  0.00402000  1.0\n  Al  Al2  1  0.00490200  0.00490200  0.37893600  1.0\n  Al  Al3  1  0.32880900  0.83305600  0.16744200  1.0\n  Al  Al4  1  0.50043000  0.00014200  0.49933900  1.0\n  Al  Al5  1  0.67420100  0.67420100  0.70838900  1.0\n  Al  Al6  1  0.00014200  0.50043000  0.49933900  1.0\n  Al  Al7  1  0.32677000  0.32677000  0.28792700  1.0\n  Al  Al8  1  0.17024400  0.66586700  0.83182400  1.0\n  Al  Al9  1  0.66586700  0.17024400  0.83182400  1.0\n  Al  Al10  1  0.99531300  0.99531300  0.62206600  1.0\n  Al  Al11  1  0.66046000  0.66046000  0.95985100  1.0\n  Ni  Ni12  1  0.33465300  0.33465300  0.04166800  1.0\n  Ni  Ni13  1  0.66595300  0.66595300  0.33264400  1.0\n  Ni  Ni14  1  0.83294000  0.83294000  0.16753000  1.0\n  Ni  Ni15  1  0.33441900  0.33441900  0.66662200  1.0\n  Ni  Ni16  1  0.50006100  0.50006100  0.49972100  1.0\n  Ni  Ni17  1  0.16903000  0.16903000  0.83229000  1.0\n  O  O18  1  0.70375200  0.16287300  0.08499300  1.0\n  O  O19  1  0.00614500  0.00614500  0.25015400  1.0\n  O  O20  1  0.16287300  0.70375200  0.08499300  1.0\n  O  O21  1  0.14629700  0.14629700  0.08985800  1.0\n  O  O22  1  0.49957000  0.49957000  0.24199300  1.0\n  O  O23  1  0.34284100  0.84526000  0.42251200  1.0\n  O  O24  1  0.48536400  0.99075400  0.24412500  1.0\n  O  O25  1  0.65731400  0.65731400  0.08874100  1.0\n  O  O26  1  0.84526000  0.34284100  0.42251200  1.0\n  O  O27  1  0.67562600  0.67562600  0.57831900  1.0\n  O  O28  1  0.99075400  0.48536400  0.24412500  1.0\n  O  O29  1  0.83086000  0.83086000  0.42358600  1.0\n  O  O30  1  0.00684400  0.51607800  0.75459400  1.0\n  O  O31  1  0.16914500  0.16914500  0.57743800  1.0\n  O  O32  1  0.15465800  0.65800300  0.57831800  1.0\n  O  O33  1  0.34714700  0.34714700  0.90018400  1.0\n  O  O34  1  0.32493700  0.32493700  0.42025300  1.0\n  O  O35  1  0.51607800  0.00684400  0.75459400  1.0\n  O  O36  1  0.50375800  0.50375800  0.75514800  1.0\n  O  O37  1  0.65800300  0.15465800  0.57831800  1.0\n  O  O38  1  0.84173700  0.84173700  0.91633900  1.0\n  O  O39  1  0.83279100  0.31187200  0.91771100  1.0\n  O  O40  1  0.99247200  0.99247200  0.75458200  1.0\n  O  O41  1  0.31187200  0.83279100  0.91771100  1.0\n", "composition": {"Al": 12.0, "Ni": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-34234"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.079600000000001, "density": 4.371353322041724, "energy_above_hull": 0.005724290000000742, "formation_energy_per_atom": -2.7970172035714294, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 12.0002161, "volume": 402.6318285399075}, "record_id": "mp-34234", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.759693239439927, "alpha": 89.89882164168613, "b": 5.759693239439927, "beta": 89.89882164168613, "c": 13.995057135397232, "gamma": 60.138631894560675, "matrix": [[2.885879, 4.984553, 0.0], [-2.885879, 4.984553, 0.0], [0.0, 0.028557, 13.995028]], "pbc": [true, true, true], "volume": 402.6318285399075}, "properties": {}, "sites": [{"abc": [0.833056, 0.328809, 0.167442], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4551958281130002, 5.796159312538999, 2.343355478376]}, {"abc": [0.999273, 0.999273, 0.00402], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.961973259078, 0.05626001256]}, {"abc": [0.004902, 0.004902, 0.378936], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.059689832964, 5.303219930208]}, {"abc": [0.328809, 0.833056, 0.167442], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4551958281130002, 5.796159312538999, 2.343355478376]}, {"abc": [0.50043, 0.000142, 0.499339], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4437706331520002, 2.509387288139, 6.988263286492]}, {"abc": [0.674201, 0.674201, 0.708389], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.741410698979001, 9.913923889892]}, {"abc": [0.000142, 0.50043, 0.499339], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4437706331520002, 2.509387288139, 6.988263286492]}, {"abc": [0.32677, 0.32677, 0.287927], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2658270989590004, 4.029546426955999]}, {"abc": [0.170244, 0.665867, 0.831824], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4303080076169998, 4.191393991351, 11.641400171072]}, {"abc": [0.665867, 0.170244, 0.831824], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4303080076169998, 4.191393991351, 11.641400171072]}, {"abc": [0.995313, 0.995313, 0.622066], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.94014513894, 8.705831087847999]}, {"abc": [0.66046, 0.66046, 0.959851], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.611606213767001, 13.433141620828]}, {"abc": [0.334653, 0.334653, 0.041668], "label": "Ni", "properties": {"magmom": 1.807}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3373811432939995, 0.5831448267039999]}, {"abc": [0.665953, 0.665953, 0.332644], "label": "Ni", "properties": {"magmom": 1.766}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.648455362726001, 4.655362094032]}, {"abc": [0.83294, 0.83294, 0.16753], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.308451305850001, 2.34458704084]}, {"abc": [0.334419, 0.334419, 0.666622], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3528951838680006, 9.329393555416]}, {"abc": [0.500061, 0.500061, 0.499721], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 4.999431648063, 6.993609387188]}, {"abc": [0.16903, 0.16903, 0.83229], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7088456927100002, 11.64792185412]}, {"abc": [0.703752, 0.162873, 0.084993], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.560911347641, 4.322165388726, 1.189479414804]}, {"abc": [0.006145, 0.006145, 0.250154], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.068403804148, 3.5009122343119996]}, {"abc": [0.162873, 0.703752, 0.084993], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.560911347641, 4.322165388726, 1.189479414804]}, {"abc": [0.146297, 0.146297, 0.089858], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.461016375388, 1.2575652260239998]}, {"abc": [0.49957, 0.49957, 0.241993], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.987176878521, 3.386698810804]}, {"abc": [0.342841, 0.84526, 0.422512], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4499204413009998, 5.9342180790370005, 5.913067270336]}, {"abc": [0.485364, 0.990754, 0.244125], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.45849438781, 7.364759882879, 3.4165362105]}, {"abc": [0.657314, 0.657314, 0.088741], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.555367118021, 1.241932779748]}, {"abc": [0.84526, 0.342841, 0.422512], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4499204413009998, 5.9342180790370005, 5.913067270336]}, {"abc": [0.675626, 0.675626, 0.578319], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.751902266038999, 8.093590597932]}, {"abc": [0.990754, 0.485364, 0.244125], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.45849438781, 7.364759882879, 3.4165362105]}, {"abc": [0.83086, 0.83086, 0.423586], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.295027756562, 5.928097930408]}, {"abc": [0.006844, 0.516078, 0.754594], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4695877066860001, 2.6280813647240002, 10.560564158632]}, {"abc": [0.169145, 0.169145, 0.577438], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7027143313359998, 8.081260978264]}, {"abc": [0.154658, 0.658003, 0.578318], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4525927652550001, 4.067266852659, 8.093576602904]}, {"abc": [0.347147, 0.347147, 0.900184], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.48645179507, 12.598100285151999]}, {"abc": [0.324937, 0.324937, 0.420253], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2513325612429997, 5.881452502084]}, {"abc": [0.516078, 0.006844, 0.754594], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4695877066860001, 2.6280813647240002, 10.560564158632]}, {"abc": [0.503758, 0.503758, 0.755148], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.043581661784001, 10.568317404144]}, {"abc": [0.658003, 0.154658, 0.578318], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4525927652550001, 4.067266852659, 8.093576602904]}, {"abc": [0.841737, 0.841737, 0.916339], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.417533269945, 12.824189962492]}, {"abc": [0.832791, 0.311872, 0.917711], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.503309202801, 5.731840463666, 12.843391140908]}, {"abc": [0.992472, 0.992472, 0.754582], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.915607168206, 10.560396218295999]}, {"abc": [0.311872, 0.832791, 0.917711], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.503309202801, 5.731840463666, 12.843391140908]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.61423267\n_cell_length_b   5.72786391\n_cell_length_c   8.04829579\n_cell_angle_alpha   90.00000257\n_cell_angle_beta   89.99999810\n_cell_angle_gamma   90.00000498\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al8 Ni4 O16'\n_cell_volume   258.81356049\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.25000000  0.13232017  1.0\n  Al  Al1  1  0.50000000  0.75000000  0.63232017  1.0\n  Al  Al2  1  -0.00000000  0.75000000  0.86767983  1.0\n  Al  Al3  1  0.50000000  0.25000000  0.36767983  1.0\n  Al  Al4  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al5  1  0.50000000  0.00000000  -0.00000000  1.0\n  Al  Al6  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al7  1  0.50000000  0.50000000  -0.00000000  1.0\n  Ni  Ni8  1  0.25000000  0.25000000  0.75000000  1.0\n  Ni  Ni9  1  0.75000000  0.25000000  0.75000000  1.0\n  Ni  Ni10  1  0.75000000  0.75000000  0.25000000  1.0\n  Ni  Ni11  1  0.25000000  0.75000000  0.25000000  1.0\n  O  O12  1  0.00000000  0.49721168  0.26594131  1.0\n  O  O13  1  0.50000000  0.99721168  0.76594131  1.0\n  O  O14  1  -0.00000000  0.00278832  0.26594131  1.0\n  O  O15  1  0.50000000  0.50278832  0.76594131  1.0\n  O  O16  1  0.00000000  0.99721168  0.73405869  1.0\n  O  O17  1  0.50000000  0.49721168  0.23405869  1.0\n  O  O18  1  -0.00000000  0.50278832  0.73405869  1.0\n  O  O19  1  0.50000000  0.00278832  0.23405869  1.0\n  O  O20  1  0.23433285  0.75000000  0.50400128  1.0\n  O  O21  1  0.73433285  0.25000000  0.00400128  1.0\n  O  O22  1  0.76566715  0.75000000  0.50400128  1.0\n  O  O23  1  0.26566715  0.25000000  0.00400128  1.0\n  O  O24  1  0.23433285  0.25000000  0.49599872  1.0\n  O  O25  1  0.73433285  0.75000000  0.99599872  1.0\n  O  O26  1  0.76566715  0.25000000  0.49599872  1.0\n  O  O27  1  0.26566715  0.75000000  0.99599872  1.0\n", "composition": {"Al": 8.0, "Ni": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-37614"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.1956000000000007, "density": 4.533626388298227, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.8027414935714297, "is_stable": true, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0000001, "volume": 258.8135604925488}, "record_id": "mp-37614", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.614232671850447, "alpha": 90.00000256521975, "b": 5.727863907913081, "beta": 89.99999810435514, "c": 8.048295794997951, "gamma": 90.00000497536088, "matrix": [[-2.80711633, 4.86206812, 0.0], [2.86393236, 1.65349154, 4.67678117], [5.69100407, 3.28570303, -4.64668629]], "pbc": [true, true, true], "volume": 258.8135604925488}, "properties": {}, "sites": [{"abc": [0.0, 0.25, 0.13232017], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.469017716013092, 0.8481376684991151, 0.5543449726705307]}, {"abc": [0.5, 0.75, 0.63232017], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.342927766013092, 5.748769013499115, 0.5693924126705308]}, {"abc": [-0.0, 0.75, 0.86767983], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.085918713986908, 4.0910569015008855, -0.5242500926705307]}, {"abc": [0.5, 0.25, 0.36767983], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4048923339869082, 4.052493676500886, -0.5392975326705307]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.277468215, 2.469597285, 0.015047440000000023]}, {"abc": [0.5, 0.0, -0.0], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.403558165, 2.43103406, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.845502035, 1.642851515, -2.323343145]}, {"abc": [0.5, 0.5, -0.0], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.02840801500000012, 3.25777983, 2.338390585]}, {"abc": [0.25, 0.25, 0.75], "label": "Ni", "properties": {"magmom": 1.654}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.2824570600000005, 4.0931671875, -2.315819425]}, {"abc": [0.75, 0.25, 0.75], "label": "Ni", "properties": {"magmom": 1.654}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.8788988950000003, 6.524201247500001, -2.315819425]}, {"abc": [0.75, 0.75, 0.25], "label": "Ni", "properties": {"magmom": 1.654}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4653630400000002, 5.7080955025, 2.345914305]}, {"abc": [0.25, 0.75, 0.25], "label": "Ni", "properties": {"magmom": 1.654}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.8689212050000004, 3.2770614425, 2.345914305]}, {"abc": [0.0, 0.49721168, 0.26594131], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9374536977130967, 1.6959394745383565, 1.0896043834064257]}, {"abc": [0.5, 0.99721168, 0.76594131], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.811363747713097, 6.596570819538357, 1.1046518234064258]}, {"abc": [-0.0, 0.00278832, 0.26594131], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5214586374691668, 0.8784146315999821, -1.2227054766497054]}, {"abc": [0.5, 0.50278832, 0.76594131], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.395368687469167, 5.779045976599982, -1.2076580366497054]}, {"abc": [0.0, 0.99721168, 0.73405869], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.033477792530833, 4.060779938400018, 1.2528003566497055]}, {"abc": [0.5, 0.49721168, 0.23405869], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3524514125308333, 4.022216713400018, 1.2377529166497054]}, {"abc": [-0.0, 0.50278832, 0.73405869], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.617482732286903, 3.2432550954616435, -1.0595095034064257]}, {"abc": [0.5, 0.00278832, 0.23405869], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0635436477130964, 3.2046918704616436, -1.0745569434064257]}, {"abc": [0.23433285, 0.75, 0.50400128], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.35842303587477, 4.03545946727362, 1.165650039581549]}, {"abc": [0.73433285, 0.25, 0.00400128], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3226033441252312, 3.9968962422736207, 1.1506025995815488]}, {"abc": [0.76566715, 0.75, 0.50400128], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8669058456556504, 6.618843028366136, 1.165650039581549]}, {"abc": [0.26566715, 0.25, 0.00400128], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.007004204344349906, 1.7182116833661365, 1.1506025995815488]}, {"abc": [0.23433285, 0.25, 0.49599872], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.88091425434435, 3.1824196616338636, -1.135555159581549]}, {"abc": [0.73433285, 0.75, 0.99599872], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.75482430434435, 8.083051006633863, -1.1205077195815485]}, {"abc": [0.76566715, 0.25, 0.49599872], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3893970641252307, 5.76580322272638, -1.135555159581549]}, {"abc": [0.26566715, 0.75, 0.99599872], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.070423444125231, 5.804366447726379, -1.1205077195815485]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75876806\n_cell_length_b   5.75876806\n_cell_length_c   27.97049389\n_cell_angle_alpha   89.79805846\n_cell_angle_beta   89.79805846\n_cell_angle_gamma   60.10464101\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al24 Ni12 O48'\n_cell_volume   804.16155966\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  Al  Al0  1  0.32577700  0.32577700  0.95908600  1.0\n  Al  Al1  1  0.66574900  0.66574900  0.98099000  1.0\n  Al  Al2  1  0.32654600  0.83624400  0.89612300  1.0\n  Al  Al3  1  0.66126000  0.66126000  0.79254100  1.0\n  Al  Al4  1  0.67466100  0.67466100  0.66635200  1.0\n  Al  Al5  1  0.83624400  0.32654600  0.89612300  1.0\n  Al  Al6  1  0.66675400  0.17081600  0.72806800  1.0\n  Al  Al7  1  0.00058300  0.00058300  0.81420500  1.0\n  Al  Al8  1  0.99578900  0.99578900  0.62327500  1.0\n  Al  Al9  1  0.17081600  0.66675400  0.72806800  1.0\n  Al  Al10  1  0.00061800  0.50057600  0.56195800  1.0\n  Al  Al11  1  0.32834200  0.32834200  0.45664000  1.0\n  Al  Al12  1  0.33849000  0.33849000  0.33464100  1.0\n  Al  Al13  1  0.50057600  0.00061800  0.56195800  1.0\n  Al  Al14  1  0.33342100  0.83342500  0.39563900  1.0\n  Al  Al15  1  0.66147700  0.66147700  0.29024800  1.0\n  Al  Al16  1  0.00549600  0.00549600  0.50095700  1.0\n  Al  Al17  1  0.83342500  0.33342100  0.39563900  1.0\n  Al  Al18  1  0.66618800  0.16663400  0.22916900  1.0\n  Al  Al19  1  0.99324900  0.99324900  0.12350700  1.0\n  Al  Al20  1  0.16663400  0.66618800  0.22916900  1.0\n  Al  Al21  1  0.99479500  0.49948800  0.06296300  1.0\n  Al  Al22  1  0.67096000  0.67096000  0.16885100  1.0\n  Al  Al23  1  0.49948800  0.99479500  0.06296300  1.0\n  Ni  Ni24  1  0.00002500  0.00002500  0.00200300  1.0\n  Ni  Ni25  1  0.33564200  0.33564200  0.83220500  1.0\n  Ni  Ni26  1  0.83502700  0.83502700  0.89596800  1.0\n  Ni  Ni27  1  0.16967500  0.16967500  0.72835000  1.0\n  Ni  Ni28  1  0.50027700  0.50027700  0.56211900  1.0\n  Ni  Ni29  1  0.33484400  0.33484400  0.64560800  1.0\n  Ni  Ni30  1  0.83330000  0.83330000  0.39579200  1.0\n  Ni  Ni31  1  0.66665800  0.66665800  0.47898500  1.0\n  Ni  Ni32  1  0.16642300  0.16642300  0.22930000  1.0\n  Ni  Ni33  1  0.99981000  0.99981000  0.31250900  1.0\n  Ni  Ni34  1  0.49919500  0.49919500  0.06299400  1.0\n  Ni  Ni35  1  0.33220300  0.33220300  0.14559200  1.0\n  O  O36  1  0.49634400  0.97855000  0.93786200  1.0\n  O  O37  1  0.65802800  0.65802800  0.85744500  1.0\n  O  O38  1  0.97855000  0.49634400  0.93786200  1.0\n  O  O39  1  0.50558300  0.50558300  0.93677400  1.0\n  O  O40  1  0.15045500  0.15045500  0.85641800  1.0\n  O  O41  1  0.83319500  0.31323800  0.77106700  1.0\n  O  O42  1  0.70266800  0.16633000  0.85438200  1.0\n  O  O43  1  0.99329300  0.99329300  0.68954800  1.0\n  O  O44  1  0.31323800  0.83319500  0.77106700  1.0\n  O  O45  1  0.01038900  0.01038900  0.93225300  1.0\n  O  O46  1  0.16633000  0.70266800  0.85438200  1.0\n  O  O47  1  0.84229200  0.84229200  0.77053300  1.0\n  O  O48  1  0.50421200  0.50421200  0.68958800  1.0\n  O  O49  1  0.15465400  0.65846600  0.60138900  1.0\n  O  O50  1  0.00718200  0.51693300  0.68948100  1.0\n  O  O51  1  0.34785700  0.34785700  0.76197200  1.0\n  O  O52  1  0.32544200  0.32544200  0.52259400  1.0\n  O  O53  1  0.65846600  0.15465400  0.60138900  1.0\n  O  O54  1  0.51693300  0.00718200  0.68948100  1.0\n  O  O55  1  0.16964700  0.16964700  0.60105100  1.0\n  O  O56  1  0.83186200  0.83186200  0.52371100  1.0\n  O  O57  1  0.48756800  0.99099300  0.43487800  1.0\n  O  O58  1  0.34188300  0.84634000  0.52339600  1.0\n  O  O59  1  0.67576900  0.67576900  0.60114700  1.0\n  O  O60  1  0.65851800  0.65851800  0.35613300  1.0\n  O  O61  1  0.99099300  0.48756800  0.43487800  1.0\n  O  O62  1  0.50225200  0.50225200  0.43443300  1.0\n  O  O63  1  0.84634000  0.34188300  0.52339600  1.0\n  O  O64  1  0.16459700  0.16459700  0.35745400  1.0\n  O  O65  1  0.82066800  0.32423500  0.26837000  1.0\n  O  O66  1  0.67525100  0.17912000  0.35701000  1.0\n  O  O67  1  0.00817700  0.00817700  0.43550600  1.0\n  O  O68  1  0.99154300  0.99154300  0.18946100  1.0\n  O  O69  1  0.32423500  0.82066800  0.26837000  1.0\n  O  O70  1  0.83536700  0.83536700  0.26789600  1.0\n  O  O71  1  0.17912000  0.67525100  0.35701000  1.0\n  O  O72  1  0.49661500  0.49661500  0.19113000  1.0\n  O  O73  1  0.15130900  0.65746900  0.10122700  1.0\n  O  O74  1  0.00928200  0.51156700  0.19055900  1.0\n  O  O75  1  0.32367700  0.32367700  0.02367900  1.0\n  O  O76  1  0.65746900  0.15130900  0.10122700  1.0\n  O  O77  1  0.34112500  0.34112500  0.26925500  1.0\n  O  O78  1  0.16587600  0.16587600  0.10031000  1.0\n  O  O79  1  0.51156700  0.00928200  0.19055900  1.0\n  O  O80  1  0.81157800  0.81157800  0.02389400  1.0\n  O  O81  1  0.37128700  0.82877200  0.02182000  1.0\n  O  O82  1  0.67212400  0.67212400  0.10437100  1.0\n  O  O83  1  0.82877200  0.37128700  0.02182000  1.0\n", "composition": {"Al": 24.0, "Ni": 12.0, "O": 48.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-530137"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0420999999999996, "density": 4.3773442291487195, "energy_above_hull": 0.008883946428573708, "formation_energy_per_atom": -2.793857547142857, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.0014121, "volume": 804.1615596632856}, "record_id": "mp-530137", "smiles": null, "source_name": "materials-project", "structure": {"@class": 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{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76768382\n_cell_length_b   5.76768382\n_cell_length_c   18.96640607\n_cell_angle_alpha   81.20849701\n_cell_angle_beta   81.20849701\n_cell_angle_gamma   59.90176821\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al16 Ni8 O32'\n_cell_volume   537.30860104\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.99887100  0.99887100  0.00252600  1.0\n  Al  Al1  1  0.12211800  0.63161900  0.12529900  1.0\n  Al  Al2  1  0.63161900  0.12211800  0.12529900  1.0\n  Al  Al3  1  0.25020200  0.25020200  0.25260500  1.0\n  Al  Al4  1  0.15098100  0.15098100  0.53401200  1.0\n  Al  Al5  1  0.37551200  0.87999200  0.37548700  1.0\n  Al  Al6  1  0.87999200  0.37551200  0.37548700  1.0\n  Al  Al7  1  0.39858900  0.39858900  0.78088700  1.0\n  Al  Al8  1  0.60073300  0.60073300  0.21975000  1.0\n  Al  Al9  1  0.62470100  0.12516000  0.62433600  1.0\n  Al  Al10  1  0.12516000  0.62470100  0.62433600  1.0\n  Al  Al11  1  0.85107600  0.85107600  0.46609300  1.0\n  Al  Al12  1  0.87117400  0.37543200  0.87328900  1.0\n  Al  Al13  1  0.37543200  0.87117400  0.87328900  1.0\n  Al  Al14  1  0.09857300  0.09857300  0.71632700  1.0\n  Al  Al15  1  0.34842300  0.34842300  0.97005500  1.0\n  Ni  Ni16  1  0.65540600  0.65540600  0.02931400  1.0\n  Ni  Ni17  1  0.12314100  0.12314100  0.12514700  1.0\n  Ni  Ni18  1  0.90603400  0.90603400  0.28385800  1.0\n  Ni  Ni19  1  0.37565600  0.37565600  0.37539500  1.0\n  Ni  Ni20  1  0.62506200  0.62506200  0.62466000  1.0\n  Ni  Ni21  1  0.50117900  0.50117900  0.49935600  1.0\n  Ni  Ni22  1  0.87214600  0.87214600  0.87398900  1.0\n  Ni  Ni23  1  0.74867700  0.74867700  0.74976600  1.0\n  O  O24  1  0.27670400  0.81286500  0.06285800  1.0\n  O  O25  1  0.92944300  0.92944300  0.17954000  1.0\n  O  O26  1  0.81286500  0.27670400  0.06285800  1.0\n  O  O27  1  0.82762400  0.82762400  0.06617500  1.0\n  O  O28  1  0.52443000  0.06661700  0.31383000  1.0\n  O  O29  1  0.43222200  0.43222200  0.18644900  1.0\n  O  O30  1  0.44048400  0.95894300  0.18817400  1.0\n  O  O31  1  0.18182600  0.18182600  0.43749100  1.0\n  O  O32  1  0.06661700  0.52443000  0.31383000  1.0\n  O  O33  1  0.31952400  0.31952400  0.06753200  1.0\n  O  O34  1  0.95894300  0.44048400  0.18817400  1.0\n  O  O35  1  0.08280000  0.08280000  0.31724300  1.0\n  O  O36  1  0.80178300  0.29939000  0.56676800  1.0\n  O  O37  1  0.69021300  0.69021300  0.43164500  1.0\n  O  O38  1  0.70379800  0.19848400  0.43300700  1.0\n  O  O39  1  0.29939000  0.80178300  0.56676800  1.0\n  O  O40  1  0.57095900  0.57095900  0.31670700  1.0\n  O  O41  1  0.42978000  0.42978000  0.68341300  1.0\n  O  O42  1  0.19848400  0.70379800  0.43300700  1.0\n  O  O43  1  0.31349200  0.31349200  0.56750600  1.0\n  O  O44  1  0.05408100  0.54487000  0.81570500  1.0\n  O  O45  1  0.93621700  0.93621700  0.68306100  1.0\n  O  O46  1  0.67681600  0.67681600  0.92425000  1.0\n  O  O47  1  0.95059100  0.44726800  0.68364400  1.0\n  O  O48  1  0.54487000  0.05408100  0.81570500  1.0\n  O  O49  1  0.82010400  0.82010400  0.56522100  1.0\n  O  O50  1  0.55694000  0.55694000  0.81592300  1.0\n  O  O51  1  0.44726800  0.95059100  0.68364400  1.0\n  O  O52  1  0.17858600  0.17858600  0.93721000  1.0\n  O  O53  1  0.18696900  0.70752300  0.93813500  1.0\n  O  O54  1  0.06819600  0.06819600  0.81583300  1.0\n  O  O55  1  0.70752300  0.18696900  0.93813500  1.0\n", "composition": {"Al": 16.0, "Ni": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-530184"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.1311999999999998, "density": 4.367560784332013, "energy_above_hull": 0.012476465714286178, "formation_energy_per_atom": -2.7902650278571435, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 15.999981, "volume": 537.3086010423533}, "record_id": "mp-530184", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.767683818851549, "alpha": 81.20849700820287, "b": 5.767683818851549, "beta": 81.20849700820287, "c": 18.966406068099168, "gamma": 59.901768214748, "matrix": [[2.879559, 4.997431, 0.0], [-2.879559, 4.997431, 0.0], [0.0, 3.345605, 18.668998]], "pbc": [true, true, true], "volume": 537.3086010423533}, "properties": {}, "sites": [{"abc": [0.998871, 0.998871, 0.002526], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.992028799032, 0.047157888948]}, {"abc": [0.122118, 0.631619, 0.125299], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4671381900590001, 4.185949610542, 2.339206780402]}, {"abc": [0.631619, 0.122118, 0.125299], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4671381900590001, 4.185949610542, 2.339206780402]}, {"abc": [0.250202, 0.250202, 0.252605], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.345851013149, 4.71588223979]}, {"abc": [0.150981, 0.150981, 0.534012], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.295627476882, 9.969468959976]}, {"abc": [0.375512, 0.879992, 0.375487], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.45267992432, 7.530525794859, 7.009966052026]}, {"abc": [0.879992, 0.375512, 0.375487], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.45267992432, 7.530525794859, 7.009966052026]}, {"abc": [0.398589, 0.398589, 0.780887], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.596381501353, 14.578377841225999]}, {"abc": [0.600733, 0.600733, 0.21975], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.739440132595999, 4.1025123105]}, {"abc": [0.624701, 0.12516, 0.624336], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.438457782419, 5.836160250371, 11.655727535328]}, {"abc": [0.12516, 0.624701, 0.624336], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.438457782419, 5.836160250371, 11.655727535328]}, {"abc": [0.851076, 0.851076, 0.466093], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.065750242777, 8.701489284813999]}, {"abc": [0.871174, 0.375432, 0.873289], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4275183377779999, 9.151507514031, 16.303430594421997]}, {"abc": [0.375432, 0.871174, 0.873289], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4275183377779999, 9.151507514031, 16.303430594421997]}, {"abc": [0.098573, 0.098573, 0.716327], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.381770724761, 13.373107330346]}, {"abc": [0.348423, 0.348423, 0.970055], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.727860660900999, 18.10995485489]}, {"abc": [0.655406, 0.655406, 0.029314], "label": "Ni", "properties": {"magmom": 1.803}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.648765588942, 0.547263007372]}, {"abc": [0.123141, 0.123141, 0.125147], "label": "Ni", "properties": {"magmom": 1.761}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.649469730477, 2.336369092706]}, {"abc": [0.906034, 0.906034, 0.283858], "label": "Ni", "properties": {"magmom": 1.802}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 10.005361541398, 5.2993444342839995]}, {"abc": [0.375656, 0.375656, 0.375395], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 5.0105532684469996, 7.008248504209999]}, {"abc": [0.625062, 0.625062, 0.62466], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.337274050744, 11.661776290679999]}, {"abc": [0.501179, 0.501179, 0.499356], "label": "Ni", "properties": {"magmom": 1.766}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.679862872678001, 9.322476165288]}, {"abc": [0.872146, 0.872146, 0.873989], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 11.641000882197, 16.316498893022]}, {"abc": [0.748677, 0.748677, 0.749766], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 9.991344176003999, 13.997379954468]}, {"abc": [0.276704, 0.812865, 0.062858], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.543907232999, 5.655343936329, 1.1734958762839998]}, {"abc": [0.929443, 0.929443, 0.17954], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.890324443566, 3.3518319009199997]}, {"abc": [0.812865, 0.276704, 0.062858], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.543907232999, 5.655343936329, 1.1734958762839998]}, {"abc": [0.827624, 0.827624, 0.066175], "label": "O", "properties": {"magmom": 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[-1.3182995444669998, 4.003667817407, 5.85889164234]}, {"abc": [0.319524, 0.319524, 0.067532], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.419533682548, 1.2607547729359998]}, {"abc": [0.958943, 0.440484, 0.188174], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4929332795809998, 7.623095747307, 3.513020029652]}, {"abc": [0.0828, 0.0828, 0.317243], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.888944340615, 5.922608932514]}, {"abc": [0.801783, 0.29939, 0.566768], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4466702846870003, 7.399217941202999, 10.580990658464]}, {"abc": [0.690213, 0.690213, 0.431645], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.342697355831, 8.05837964171]}, {"abc": [0.703798, 0.198484, 0.433007], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4550814765260003, 5.957762421777, 8.083806816985998]}, {"abc": [0.29939, 0.801783, 0.566768], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4466702846870003, 7.399217941202999, 10.580990658464]}, {"abc": [0.570959, 0.570959, 0.316707], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.766232935393, 5.912602349586]}, {"abc": [0.42978, 0.42978, 0.683413], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.582021740225, 12.758635930174]}, {"abc": [0.198484, 0.703798, 0.433007], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4550814765260003, 5.957762421777, 8.083806816985998]}, {"abc": [0.313492, 0.313492, 0.567506], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.031960189234, 10.594768378987999]}, {"abc": [0.054081, 0.54487, 0.815705], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.413255882051, 5.722243021405999, 15.22839501359]}, {"abc": [0.936217, 0.936217, 0.683061], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.642612013958999, 12.752064442878]}, {"abc": [0.676816, 0.676816, 0.92425], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.856857940642, 17.2548214015]}, {"abc": [0.950591, 0.447268, 0.683644], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4493482745569999, 9.272906684849, 12.762948468711999]}, {"abc": [0.54487, 0.054081, 0.815705], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.413255882051, 5.722243021405999, 15.22839501359]}, {"abc": [0.820104, 0.820104, 0.565221], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.087832509353001, 10.552109718557999]}, {"abc": [0.55694, 0.55694, 0.815923], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.296294510694999, 15.232464855153998]}, {"abc": [0.447268, 0.950591, 0.683644], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4493482745569999, 9.272906684849, 12.762948468711999]}, {"abc": [0.178586, 0.178586, 0.93721], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.920476887182, 17.49677161558]}, {"abc": [0.186969, 0.707523, 0.938135], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.498965955686, 7.608791196727, 17.51404043873]}, {"abc": [0.068196, 0.068196, 0.815833], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4110645729169997, 15.230784645334]}, {"abc": [0.707523, 0.186969, 0.938135], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.498965955686, 7.608791196727, 17.51404043873]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76055331\n_cell_length_b   5.76055331\n_cell_length_c   23.56903712\n_cell_angle_alpha   82.91897184\n_cell_angle_beta   82.91897184\n_cell_angle_gamma   60.05629196\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al20 Ni10 O40'\n_cell_volume   670.80988641\n_cell_formula_units_Z   10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.99958900  0.99958900  0.00219500  1.0\n  Al  Al1  1  0.29224200  0.80170400  0.10049800  1.0\n  Al  Al2  1  0.80170400  0.29224200  0.10049800  1.0\n  Al  Al3  1  0.59761000  0.59761000  0.20234500  1.0\n  Al  Al4  1  0.52857900  0.52857900  0.42753600  1.0\n  Al  Al5  1  0.89447900  0.39919600  0.30058600  1.0\n  Al  Al6  1  0.26627700  0.26627700  0.17596900  1.0\n  Al  Al7  1  0.39919600  0.89447900  0.30058600  1.0\n  Al  Al8  1  0.13026500  0.13026500  0.62612000  1.0\n  Al  Al9  1  0.49971300  0.00040900  0.49978600  1.0\n  Al  Al10  1  0.86904000  0.86904000  0.37317500  1.0\n  Al  Al11  1  0.00040900  0.49971300  0.49978600  1.0\n  Al  Al12  1  0.73389200  0.73389200  0.82444400  1.0\n  Al  Al13  1  0.10110000  0.60140100  0.69925400  1.0\n  Al  Al14  1  0.60140100  0.10110000  0.69925400  1.0\n  Al  Al15  1  0.47087600  0.47087600  0.57301100  1.0\n  Al  Al16  1  0.70141900  0.20554500  0.89847700  1.0\n  Al  Al17  1  0.07217500  0.07217500  0.77279700  1.0\n  Al  Al18  1  0.20554500  0.70141900  0.89847700  1.0\n  Al  Al19  1  0.66960800  0.66960800  0.97616100  1.0\n  Ni  Ni20  1  0.32692800  0.32692800  0.02317400  1.0\n  Ni  Ni21  1  0.92385300  0.92385300  0.22738700  1.0\n  Ni  Ni22  1  0.80073700  0.80073700  0.10032700  1.0\n  Ni  Ni23  1  0.19903800  0.19903800  0.39965700  1.0\n  Ni  Ni24  1  0.39885200  0.39885200  0.30070900  1.0\n  Ni  Ni25  1  0.80022900  0.80022900  0.59974500  1.0\n  Ni  Ni26  1  0.99996500  0.99996500  0.50001700  1.0\n  Ni  Ni27  1  0.20406100  0.20406100  0.89897800  1.0\n  Ni  Ni28  1  0.40223000  0.40223000  0.79963500  1.0\n  Ni  Ni29  1  0.60083800  0.60083800  0.69949300  1.0\n  O  O30  1  0.68498600  0.14821700  0.05034900  1.0\n  O  O31  1  0.14821700  0.68498600  0.05034900  1.0\n  O  O32  1  0.96169200  0.96169200  0.14381200  1.0\n  O  O33  1  0.13263000  0.13263000  0.05325400  1.0\n  O  O34  1  0.28701000  0.74449300  0.25136600  1.0\n  O  O35  1  0.45487400  0.45487400  0.14925200  1.0\n  O  O36  1  0.44545000  0.92704100  0.15072900  1.0\n  O  O37  1  0.63911600  0.63911600  0.05404000  1.0\n  O  O38  1  0.74449300  0.28701000  0.25136600  1.0\n  O  O39  1  0.55552100  0.55552100  0.35027700  1.0\n  O  O40  1  0.72666600  0.72666600  0.25385600  1.0\n  O  O41  1  0.92704100  0.44545000  0.15072900  1.0\n  O  O42  1  0.85824400  0.36031700  0.45361300  1.0\n  O  O43  1  0.05071500  0.05071500  0.34542900  1.0\n  O  O44  1  0.23874300  0.23874300  0.25352200  1.0\n  O  O45  1  0.03590100  0.54176300  0.34657800  1.0\n  O  O46  1  0.15897700  0.15897700  0.54783300  1.0\n  O  O47  1  0.36031700  0.85824400  0.45361300  1.0\n  O  O48  1  0.34549900  0.34549900  0.45429800  1.0\n  O  O49  1  0.54176300  0.03590100  0.34657800  1.0\n  O  O50  1  0.65344800  0.65344800  0.54632600  1.0\n  O  O51  1  0.45782600  0.96215200  0.65308000  1.0\n  O  O52  1  0.84076900  0.84076900  0.45230700  1.0\n  O  O53  1  0.63875400  0.14215900  0.54691600  1.0\n  O  O54  1  0.76097200  0.76097200  0.74631300  1.0\n  O  O55  1  0.96215200  0.45782600  0.65308000  1.0\n  O  O56  1  0.14215900  0.63875400  0.54691600  1.0\n  O  O57  1  0.94767500  0.94767500  0.65351100  1.0\n  O  O58  1  0.05714500  0.56676900  0.85228200  1.0\n  O  O59  1  0.25471200  0.25471200  0.74621900  1.0\n  O  O60  1  0.23972400  0.74342900  0.74666000  1.0\n  O  O61  1  0.44157500  0.44157500  0.65214100  1.0\n  O  O62  1  0.36966500  0.36966500  0.93898800  1.0\n  O  O63  1  0.56676900  0.05714500  0.85228200  1.0\n  O  O64  1  0.55444500  0.55444500  0.85244000  1.0\n  O  O65  1  0.74342900  0.23972400  0.74666000  1.0\n  O  O66  1  0.85943900  0.85943900  0.94960700  1.0\n  O  O67  1  0.85084000  0.32997600  0.95045000  1.0\n  O  O68  1  0.04311800  0.04311800  0.85241700  1.0\n  O  O69  1  0.32997600  0.85084000  0.95045000  1.0\n", "composition": {"Al": 20.0, "Ni": 10.0, "O": 40.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-530459"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.075000000000001, "density": 4.372937889243299, "energy_above_hull": 0.010266698857143375, "formation_energy_per_atom": -2.792474794714287, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 19.9999996, "volume": 670.8098864065274}, "record_id": "mp-530459", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.760553313131387, "alpha": 82.91897183690267, "b": 5.760553313131387, "beta": 82.91897183690267, "c": 23.569037122350608, "gamma": 60.05629195903896, "matrix": [[2.882727, 4.98737, 0.0], [-2.882727, 4.98737, 0.0], [0.0, 3.355846, 23.328905]], "pbc": [true, true, true], "volume": 670.8098864065274}, "properties": {}, "sites": [{"abc": [0.999589, 0.999589, 0.002195], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.97800646383, 0.051206946474999994]}, {"abc": [0.292242, 0.801704, 0.100498], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4686398628739998, 5.793169273328001, 2.3445082946899998]}, {"abc": [0.801704, 0.292242, 0.100498], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4686398628739998, 5.793169273328001, 2.3445082946899998]}, {"abc": [0.59761, 0.59761, 0.202345], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.64004303027, 4.720487282225]}, {"abc": [0.528579, 0.528579, 0.427536], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.707183069916001, 9.97394672808]}, {"abc": [0.894479, 0.399196, 0.300586], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.427765676741, 7.460756210506001, 7.0123422383300005]}, {"abc": [0.266277, 0.266277, 0.175969], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.246568707754, 4.105164083945]}, {"abc": [0.399196, 0.894479, 0.300586], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.427765676741, 7.460756210506001, 7.0123422383300005]}, {"abc": [0.130265, 0.130265, 0.62612], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4005218036200002, 14.606693998599999]}, {"abc": [0.499713, 0.000409, 0.499786], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4393571220080001, 4.171498308096001, 11.659460114329999]}, {"abc": [0.86904, 0.86904, 0.373175], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.92076588065, 8.705764123375]}, {"abc": [0.000409, 0.499713, 0.499786], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4393571220080001, 4.171498308096001, 11.659460114329999]}, {"abc": [0.733892, 0.733892, 0.824444], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.087088987704, 19.23337575382]}, {"abc": [0.1011, 0.601401, 0.699254], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.442231200827, 5.850221151254001, 16.31283013687]}, {"abc": [0.601401, 0.1011, 0.699254], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.442231200827, 5.850221151254001, 16.31283013687]}, {"abc": [0.470876, 0.470876, 0.573011], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.619802344546001, 13.367719182955]}, {"abc": [0.701419, 0.205545, 0.898477], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.429469368398, 7.538515491222, 20.960484577684998]}, {"abc": [0.072175, 0.072175, 0.772797], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.313314580762, 18.028507797285]}, {"abc": [0.205545, 0.701419, 0.898477], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.429469368398, 7.538515491222, 20.960484577684998]}, {"abc": [0.669608, 0.669608, 0.976161], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.955011689126, 22.772767233704997]}, {"abc": [0.326928, 0.326928, 0.023174], "label": "Ni", "properties": {"magmom": 1.804}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3387901739240005, 0.54062404447]}, {"abc": [0.923853, 0.923853, 0.227387], "label": "Ni", "properties": {"magmom": 1.803}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 9.978269227622, 5.3046897212349995]}, {"abc": [0.800737, 0.800737, 0.100327], "label": "Ni", "properties": {"magmom": 1.76}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.323825345022001, 2.340519051935]}, {"abc": [0.199038, 0.199038, 0.399657], "label": "Ni", "properties": {"magmom": 1.766}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3265396449419997, 9.323560185584999]}, {"abc": [0.398852, 0.398852, 0.300709], "label": "Ni", "properties": {"magmom": 1.763}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 4.987578093294, 7.015211693645]}, {"abc": [0.800229, 0.800229, 0.599745], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 9.99472807473, 13.991394129224998]}, {"abc": [0.999965, 0.999965, 0.500017], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 11.652370933482, 11.664849091385001]}, {"abc": [0.204061, 0.204061, 0.898978], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 5.052287144528, 20.97217235909]}, {"abc": [0.40223, 0.40223, 0.799635], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.69559158641, 18.654608949674998]}, {"abc": [0.600838, 0.600838, 0.699493], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.340593618198001, 16.318405745165]}, {"abc": [0.684986, 0.148217, 0.050349], "label": "O", "properties": {"magmom": 0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5473584890629999, 4.324455136364, 1.1745870378449998]}, {"abc": [0.148217, 0.684986, 0.050349], "label": "O", "properties": {"magmom": 0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5473584890629999, 4.324455136364, 1.1745870378449998]}, {"abc": [0.961692, 0.961692, 0.143812], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.075238585032, 3.3549764858599995]}, {"abc": [0.13263, 0.13263, 0.053254], "label": "O", "properties": {"magmom": 0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.501661989084, 1.24235750687]}, {"abc": [0.28701, 0.744493, 0.251366], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.318798596141, 5.988032702746, 5.864093534229999]}, {"abc": [0.454874, 0.454874, 0.149252], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.0381166099520005, 3.4818857290599996]}, {"abc": [0.44545, 0.927041, 0.150729], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.388295378657, 7.350943750404, 3.516342521745]}, {"abc": [0.639116, 0.639116, 0.05404], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.55636584768, 1.2606940262]}, {"abc": [0.744493, 0.28701, 0.251366], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.318798596141, 5.988032702746, 5.864093534229999]}, {"abc": [0.555521, 0.555521, 0.350277], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.716653208882001, 8.171578856685]}, {"abc": [0.726666, 0.726666, 0.253856], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.100206059016001, 5.9221825076800005]}, {"abc": [0.927041, 0.44545, 0.150729], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.388295378657, 7.350943750404, 3.516342521745]}, {"abc": [0.858244, 0.360317, 0.453613], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4353876069290001, 7.599669946168, 10.582294583765]}, {"abc": [0.050715, 0.050715, 0.345429], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6650754670340002, 8.058480325245]}, {"abc": [0.238743, 0.238743, 0.253522], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2321801414320004, 5.91439065341]}, {"abc": [0.035901, 0.541763, 0.346578], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.458262045674, 4.044086498668, 8.08528523709]}, {"abc": [0.158977, 0.158977, 0.547833], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.424197422698, 12.780344012865]}, {"abc": [0.360317, 0.858244, 0.453613], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4353876069290001, 7.599669946168, 10.582294583765]}, {"abc": [0.345499, 0.345499, 0.454298], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.970816821368, 10.59827488369]}, {"abc": [0.541763, 0.035901, 0.346578], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.458262045674, 4.044086498668, 8.08528523709]}, {"abc": [0.653448, 0.653448, 0.546326], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.351359825316, 12.74518735303]}, {"abc": [0.457826, 0.962152, 0.65308], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4538341770019998, 9.27359158354, 15.2356412774]}, {"abc": [0.840769, 0.840769, 0.452307], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.904324811782, 10.551827033835]}, {"abc": [0.638754, 0.142159, 0.546916], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4315478145650002, 5.730067939746, 12.758951406979998]}, {"abc": [0.760972, 0.760972, 0.746313], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.095009343078, 17.410665077264998]}, {"abc": [0.962152, 0.457826, 0.65308], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4538341770019998, 9.27359158354, 15.2356412774]}, {"abc": [0.142159, 0.638754, 0.546916], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4315478145650002, 5.730067939746, 12.758951406979998]}, {"abc": [0.947675, 0.947675, 0.653511], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.645894004806, 15.245696035454998]}, {"abc": [0.057145, 0.566769, 0.852282], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4691068646479999, 5.971817106752001, 19.882805811209998]}, {"abc": [0.254712, 0.254712, 0.746219], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.044882021154001, 17.408472160195]}, {"abc": [0.239724, 0.743429, 0.74666], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.452044003535, 7.40902375197, 17.4187602073]}, {"abc": [0.441575, 0.441575, 0.652141], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.593080581786, 15.213735435604999]}, {"abc": [0.369665, 0.369665, 0.938988], "label": "O", "properties": {"magmom": 0.063}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.8384113859480005, 21.90556184814]}, {"abc": [0.566769, 0.057145, 0.852282], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4691068646479999, 5.971817106752001, 19.882805811209998]}, {"abc": [0.554445, 0.554445, 0.85244], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.39110208354, 19.8864917782]}, {"abc": [0.743429, 0.239724, 0.74666], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.452044003535, 7.40902375197, 17.4187602073]}, {"abc": [0.859439, 0.859439, 0.949607], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.759415423381999, 22.153291490334997]}, {"abc": [0.85084, 0.329976, 0.95045], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5015087161280003, 9.078730124620002, 22.17295775725]}, {"abc": [0.043118, 0.043118, 0.852417], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.290671019102, 19.885955213385]}, {"abc": [0.329976, 0.85084, 0.95045], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5015087161280003, 9.078730124620002, 22.17295775725]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75435552\n_cell_length_b   5.75435552\n_cell_length_c   18.91255559\n_cell_angle_alpha   81.54627071\n_cell_angle_beta   81.54627071\n_cell_angle_gamma   60.22246487\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al16 Ni8 O32'\n_cell_volume   535.64820976\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.12501200  0.62929200  0.12567300  1.0\n  Al  Al1  1  0.99982200  0.99982200  0.00291900  1.0\n  Al  Al2  1  0.90049000  0.90049000  0.28445000  1.0\n  Al  Al3  1  0.62929200  0.12501200  0.12567300  1.0\n  Al  Al4  1  0.37487700  0.87531100  0.37487400  1.0\n  Al  Al5  1  0.15012800  0.15012800  0.53297400  1.0\n  Al  Al6  1  0.87531100  0.37487700  0.37487400  1.0\n  Al  Al7  1  0.60109700  0.60109700  0.21627800  1.0\n  Al  Al8  1  0.39881400  0.39881400  0.78120400  1.0\n  Al  Al9  1  0.12474700  0.62471300  0.62448300  1.0\n  Al  Al10  1  0.84965000  0.84965000  0.46646200  1.0\n  Al  Al11  1  0.62471300  0.12474700  0.62448300  1.0\n  Al  Al12  1  0.87200700  0.37642900  0.87397500  1.0\n  Al  Al13  1  0.37642900  0.87200700  0.87397500  1.0\n  Al  Al14  1  0.09909800  0.09909800  0.71653900  1.0\n  Al  Al15  1  0.34975700  0.34975700  0.96974500  1.0\n  Ni  Ni16  1  0.65510500  0.65510500  0.03172700  1.0\n  Ni  Ni17  1  0.12520100  0.12520100  0.12585300  1.0\n  Ni  Ni18  1  0.37508900  0.37508900  0.37508000  1.0\n  Ni  Ni19  1  0.25099600  0.25099600  0.24961100  1.0\n  Ni  Ni20  1  0.62495300  0.62495300  0.62462400  1.0\n  Ni  Ni21  1  0.50001500  0.50001500  0.49986900  1.0\n  Ni  Ni22  1  0.87317800  0.87317800  0.87420700  1.0\n  Ni  Ni23  1  0.74885800  0.74885800  0.74998800  1.0\n  O  O24  1  0.27507900  0.81560100  0.06379500  1.0\n  O  O25  1  0.93158600  0.93158600  0.18757900  1.0\n  O  O26  1  0.81560100  0.27507900  0.06379500  1.0\n  O  O27  1  0.83149000  0.83149000  0.06701100  1.0\n  O  O28  1  0.43972500  0.43972500  0.18159100  1.0\n  O  O29  1  0.55168000  0.04915200  0.31696500  1.0\n  O  O30  1  0.32025000  0.32025000  0.06660600  1.0\n  O  O31  1  0.04915200  0.55168000  0.31696500  1.0\n  O  O32  1  0.45399900  0.94796300  0.18308800  1.0\n  O  O33  1  0.18044900  0.18044900  0.43485800  1.0\n  O  O34  1  0.06384800  0.06384800  0.31778300  1.0\n  O  O35  1  0.94796300  0.45399900  0.18308800  1.0\n  O  O36  1  0.68680600  0.68680600  0.43291300  1.0\n  O  O37  1  0.80260700  0.29818900  0.56649200  1.0\n  O  O38  1  0.70145600  0.19760700  0.43362800  1.0\n  O  O39  1  0.56977200  0.56977200  0.31524600  1.0\n  O  O40  1  0.29818900  0.80260700  0.56649200  1.0\n  O  O41  1  0.43011400  0.43011400  0.68331700  1.0\n  O  O42  1  0.31260000  0.31260000  0.56707500  1.0\n  O  O43  1  0.19760700  0.70145600  0.43362800  1.0\n  O  O44  1  0.93620100  0.93620100  0.68301600  1.0\n  O  O45  1  0.05470500  0.54528700  0.81590400  1.0\n  O  O46  1  0.95093700  0.44725000  0.68358200  1.0\n  O  O47  1  0.81948100  0.81948100  0.56528500  1.0\n  O  O48  1  0.54528700  0.05470500  0.81590400  1.0\n  O  O49  1  0.67836000  0.67836000  0.92552900  1.0\n  O  O50  1  0.55788400  0.55788400  0.81628400  1.0\n  O  O51  1  0.44725000  0.95093700  0.68358200  1.0\n  O  O52  1  0.17944100  0.17944100  0.93722700  1.0\n  O  O53  1  0.06880000  0.06880000  0.81586900  1.0\n  O  O54  1  0.18843100  0.70861000  0.93818100  1.0\n  O  O55  1  0.70861000  0.18843100  0.93818100  1.0\n", "composition": {"Al": 16.0, "Ni": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-531917"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.076200000000001, "density": 4.381099259229873, "energy_above_hull": 0.004593891964287167, "formation_energy_per_atom": -2.7981476016071434, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 15.9996999, "volume": 535.6482097621762}, "record_id": "mp-531917", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.754355517409226, "alpha": 81.5462707102869, "b": 5.754355517409226, "beta": 81.5462707102869, "c": 18.912555589201396, "gamma": 60.222464867562, "matrix": [[2.886847, 4.977823, 0.0], [-2.886847, 4.977823, 0.0], [0.0, 3.214077, 18.637448]], "pbc": [true, true, true], "volume": 535.6482097621762}, "properties": {}, "sites": [{"abc": [0.125012, 0.629292, 0.125673], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4557792051599998, 4.158714499013, 2.342224002504]}, {"abc": [0.999822, 0.999822, 0.002919], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.963255785775, 0.054402710712]}, {"abc": [0.90049, 0.90049, 0.28445], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.87920386919, 5.3014220835999994]}, {"abc": [0.629292, 0.125012, 0.125673], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4557792051599998, 4.158714499013, 2.342224002504]}, {"abc": [0.374877, 0.875311, 0.374874], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4446763915979999, 7.428088482021999, 6.986694681552]}, {"abc": [0.150128, 0.150128, 0.532974], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.207640697686, 9.933275210351999]}, {"abc": [0.875311, 0.374877, 0.374874], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4446763915979999, 7.428088482021999, 6.986694681552]}, {"abc": [0.601097, 0.601097, 0.216278], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.679443089068, 4.030869978544]}, {"abc": [0.398814, 0.398814, 0.781204], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.481300812552, 14.559648927391999]}, {"abc": [0.124747, 0.624713, 0.624483], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4433253472019998, 5.737815672770999, 11.638769439384]}, {"abc": [0.84965, 0.84965, 0.466462], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.958059409474, 8.693661268976]}, {"abc": [0.624713, 0.124747, 0.624483], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4433253472019998, 5.737815672770999, 11.638769439384]}, {"abc": [0.872007, 0.376429, 0.873975], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4306578625659996, 9.023516380903, 16.288663615799997]}, {"abc": [0.376429, 0.872007, 0.873975], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4306578625659996, 9.023516380903, 16.288663615799997]}, {"abc": [0.099098, 0.099098, 0.716539], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2895961268110003, 13.354458352472]}, {"abc": [0.349757, 0.349757, 0.969745], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.598891978387, 18.07357201076]}, {"abc": [0.655105, 0.655105, 0.031727], "label": "Ni", "properties": {"magmom": 1.807}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.623966493809, 0.591310312696]}, {"abc": [0.125201, 0.125201, 0.125853], "label": "Ni", "properties": {"magmom": 1.763}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.6509580675270001, 2.345578743144]}, {"abc": [0.375089, 0.375089, 0.37508], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 4.939789303654, 6.99053399584]}, {"abc": [0.250996, 0.250996, 0.249611], "label": "Ni", "properties": {"magmom": 1.766}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3010962974630003, 4.652112032728]}, {"abc": [0.624953, 0.624953, 0.624624], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.229400466686, 11.641397319551999]}, {"abc": [0.500015, 0.500015, 0.499869], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.584589790602999, 9.316282494312]}, {"abc": [0.873178, 0.873178, 0.874207], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 11.502819674927, 16.292987503735997]}, {"abc": [0.748858, 0.748858, 0.749988], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 9.865884333344, 13.977862350624]}, {"abc": [0.275079, 0.815601, 0.063795], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5604043141339998, 5.634254031855, 1.18897599516]}, {"abc": [0.931586, 0.931586, 0.187579], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.877433784139, 3.4959938583919996]}, {"abc": [0.815601, 0.275079, 0.063795], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5604043141339998, 5.634254031855, 1.18897599516]}, {"abc": [0.83149, 0.83149, 0.067011], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.493398606386998, 1.248914027928]}, {"abc": [0.439725, 0.439725, 0.181591], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.961393893857, 3.3843928197679998]}, {"abc": [0.55168, 0.049152, 0.316965], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4507214492159999, 4.009585265041, 5.90741870532]}, {"abc": [0.32025, 0.32025, 0.066606], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4023724441619994, 1.2413658614879999]}, {"abc": [0.049152, 0.55168, 0.316965], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4507214492159999, 4.009585265041, 5.90741870532]}, {"abc": [0.453999, 0.947963, 0.183088], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.425998491508, 7.567177618502, 3.412293079424]}, {"abc": [0.180449, 0.180449, 0.434858], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.19415346112, 8.104643362384]}, {"abc": [0.063848, 0.063848, 0.317783], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.657027117099, 5.9226641377839995]}, {"abc": [0.947963, 0.453999, 0.183088], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.425998491508, 7.567177618502, 3.412293079424]}, {"abc": [0.686806, 0.686806, 0.432913], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.229013122977, 8.068393526024]}, {"abc": [0.802607, 0.298189, 0.566492], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.456177590046, 7.3003165549919995, 10.557965192415999]}, {"abc": [0.701456, 0.197607, 0.433628], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4545349741029998, 5.869090261205, 8.081719301344]}, {"abc": [0.569772, 0.569772, 0.315246], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.685673250653999, 5.875380932208]}, {"abc": [0.298189, 0.802607, 0.566492], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.456177590046, 7.3003165549919995, 10.557965192415999]}, {"abc": [0.430114, 0.430114, 0.683317], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.478296177053, 12.735285055015998]}, {"abc": [0.3126, 0.3126, 0.567075], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.934757654375, 10.5688308246]}, {"abc": [0.197607, 0.701456, 0.433628], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4545349741029998, 5.869090261205, 8.081719301344]}, {"abc": [0.936201, 0.936201, 0.683016], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.515751757078, 12.729675183167998]}, {"abc": [0.054705, 0.545287, 0.815904], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.416235174954, 5.6090322580239995, 15.206368372992]}, {"abc": [0.950937, 0.44725, 0.683582], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4540673048890003, 9.157012590715, 12.740223978736]}, {"abc": [0.819481, 0.819481, 0.565285], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.975332256670999, 10.53546979268]}, {"abc": [0.545287, 0.054705, 0.815904], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.416235174954, 5.6090322580239995, 15.206368372992]}, {"abc": [0.67836, 0.67836, 0.925529], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.728233492293, 17.249498609992]}, {"abc": [0.557884, 0.557884, 0.816284], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.177695242932, 15.213450603232]}, {"abc": [0.44725, 0.950937, 0.683582], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4540673048890003, 9.157012590715, 12.740223978736]}, {"abc": [0.179441, 0.179441, 0.937227], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.798770818365, 17.467519476696]}, {"abc": [0.0688, 0.0688, 0.815869], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3072142327129996, 15.205716062311998]}, {"abc": [0.188431, 0.70861, 0.938181], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5016771856129998, 7.480697295680001, 17.485299602088]}, {"abc": [0.70861, 0.188431, 0.938181], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5016771856129998, 7.480697295680001, 17.485299602088]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75109943\n_cell_length_b   5.75109943\n_cell_length_c   23.54600433\n_cell_angle_alpha   82.66975197\n_cell_angle_beta   82.66975197\n_cell_angle_gamma   60.28087513\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al20 Ni10 O40'\n_cell_volume   668.94907274\n_cell_formula_units_Z   10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.92877600  0.92877600  0.22764300  1.0\n  Al  Al1  1  0.29503000  0.79946200  0.10058300  1.0\n  Al  Al2  1  0.79946200  0.29503000  0.10058300  1.0\n  Al  Al3  1  0.52984900  0.52984900  0.42662000  1.0\n  Al  Al4  1  0.89962500  0.40013200  0.30005000  1.0\n  Al  Al5  1  0.26901600  0.26901600  0.17313200  1.0\n  Al  Al6  1  0.40013200  0.89962500  0.30005000  1.0\n  Al  Al7  1  0.13016000  0.13016000  0.62630000  1.0\n  Al  Al8  1  0.50010600  0.00028400  0.49986000  1.0\n  Al  Al9  1  0.87032200  0.87032200  0.37338200  1.0\n  Al  Al10  1  0.00028400  0.50010600  0.49986000  1.0\n  Al  Al11  1  0.73260400  0.73260400  0.82496000  1.0\n  Al  Al12  1  0.10060500  0.60064400  0.69954600  1.0\n  Al  Al13  1  0.47053000  0.47053000  0.57308500  1.0\n  Al  Al14  1  0.60064400  0.10060500  0.69954600  1.0\n  Al  Al15  1  0.69930400  0.20393900  0.89918900  1.0\n  Al  Al16  1  0.07097400  0.07097400  0.77321600  1.0\n  Al  Al17  1  0.99866200  0.99866200  0.00227900  1.0\n  Al  Al18  1  0.20393900  0.69930400  0.89918900  1.0\n  Al  Al19  1  0.66863500  0.66863500  0.97580300  1.0\n  Ni  Ni20  1  0.32569400  0.32569400  0.02549600  1.0\n  Ni  Ni21  1  0.59937000  0.59937000  0.19973500  1.0\n  Ni  Ni22  1  0.79921900  0.79921900  0.10052000  1.0\n  Ni  Ni23  1  0.19999600  0.19999600  0.40002200  1.0\n  Ni  Ni24  1  0.39985600  0.39985600  0.30014800  1.0\n  Ni  Ni25  1  0.80008900  0.80008900  0.59987600  1.0\n  Ni  Ni26  1  0.00009300  0.00009300  0.49995300  1.0\n  Ni  Ni27  1  0.40113300  0.40113300  0.79997900  1.0\n  Ni  Ni28  1  0.60025300  0.60025300  0.69970900  1.0\n  Ni  Ni29  1  0.20263900  0.20263900  0.89939000  1.0\n  O  O30  1  0.68669800  0.14627000  0.05089600  1.0\n  O  O31  1  0.14627000  0.68669800  0.05089600  1.0\n  O  O32  1  0.95564300  0.95564300  0.15002700  1.0\n  O  O33  1  0.12817500  0.12817500  0.05355300  1.0\n  O  O34  1  0.25811700  0.76081000  0.25355900  1.0\n  O  O35  1  0.45133400  0.45133400  0.14524300  1.0\n  O  O36  1  0.63976200  0.63976200  0.05322200  1.0\n  O  O37  1  0.76081000  0.25811700  0.25355900  1.0\n  O  O38  1  0.43602800  0.94244400  0.14638100  1.0\n  O  O39  1  0.55843300  0.55843300  0.34806100  1.0\n  O  O40  1  0.74534500  0.74534500  0.25429000  1.0\n  O  O41  1  0.94244400  0.43602800  0.14638100  1.0\n  O  O42  1  0.85740400  0.36172000  0.45336900  1.0\n  O  O43  1  0.05345500  0.05345500  0.34640000  1.0\n  O  O44  1  0.24115600  0.24115600  0.25223800  1.0\n  O  O45  1  0.36172000  0.85740400  0.45336900  1.0\n  O  O46  1  0.03822600  0.54234900  0.34699300  1.0\n  O  O47  1  0.15886600  0.15886600  0.54766900  1.0\n  O  O48  1  0.34660500  0.34660500  0.45393800  1.0\n  O  O49  1  0.54234900  0.03822600  0.34699300  1.0\n  O  O50  1  0.45733800  0.96207700  0.65314600  1.0\n  O  O51  1  0.65361000  0.65361000  0.54631600  1.0\n  O  O52  1  0.96207700  0.45733800  0.65314600  1.0\n  O  O53  1  0.84133100  0.84133100  0.45237200  1.0\n  O  O54  1  0.63846700  0.14236300  0.54688000  1.0\n  O  O55  1  0.75985400  0.75985400  0.74663700  1.0\n  O  O56  1  0.94715800  0.94715800  0.65358900  1.0\n  O  O57  1  0.14236300  0.63846700  0.54688000  1.0\n  O  O58  1  0.25406900  0.25406900  0.74635100  1.0\n  O  O59  1  0.05569000  0.56557900  0.85270500  1.0\n  O  O60  1  0.44147000  0.44147000  0.65219000  1.0\n  O  O61  1  0.23869700  0.74283800  0.74684300  1.0\n  O  O62  1  0.56557900  0.05569000  0.85270500  1.0\n  O  O63  1  0.36648300  0.36648300  0.94045900  1.0\n  O  O64  1  0.55234600  0.55234600  0.85294600  1.0\n  O  O65  1  0.74283800  0.23869700  0.74684300  1.0\n  O  O66  1  0.85861000  0.85861000  0.94968300  1.0\n  O  O67  1  0.04203900  0.04203900  0.85265200  1.0\n  O  O68  1  0.84887100  0.32900300  0.95044400  1.0\n  O  O69  1  0.32900300  0.84887100  0.95044400  1.0\n", "composition": {"Al": 20.0, "Ni": 10.0, "O": 40.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-532317"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.2249, "density": 4.3851020777235, "energy_above_hull": 0.003851446857143337, "formation_energy_per_atom": -2.7988900467142863, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 20.0005094, "volume": 668.949072736058}, "record_id": "mp-532317", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.75109943256296, "alpha": 82.66975196848091, "b": 5.75109943256296, "beta": 82.66975196848091, "c": 23.546004328741745, "gamma": 60.28087513220296, "matrix": [[2.887749, 4.973535, 0.0], [-2.887749, 4.973535, 0.0], [0.0, 3.47387, 23.288335]], "pbc": [true, true, true], "volume": 668.949072736058}, "properties": {}, "sites": [{"abc": [0.928776, 0.928776, 0.227643], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.029402074730001, 5.301426444405]}, {"abc": [0.29503, 0.799462, 0.100583], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.456673003568, 5.79290653543, 2.342410599305]}, {"abc": [0.799462, 0.29503, 0.100583], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.456673003568, 5.79290653543, 2.342410599305]}, {"abc": [0.529849, 0.529849, 0.42662], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.75246751183, 9.9352694777]}, {"abc": [0.899625, 0.400132, 0.30005], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.442410411257, 7.5067216244949995, 6.98766491675]}, {"abc": [0.269016, 0.269016, 0.173132], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2773590439599998, 4.0319560152200005]}, {"abc": [0.400132, 0.899625, 0.30005], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.442410411257, 7.5067216244949995, 6.98766491675]}, {"abc": [0.13016, 0.13016, 0.6263], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4703954122, 14.585484210499999]}, {"abc": [0.500106, 0.000284, 0.49986], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4433604806780003, 4.22515583685, 11.6409071331]}, {"abc": [0.870322, 0.870322, 0.373382], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.954234384880001, 8.69544509897]}, {"abc": [0.000284, 0.500106, 0.49986], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4433604806780003, 4.22515583685, 11.6409071331]}, {"abc": [0.732604, 0.732604, 0.82496], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.15306706548, 19.2119448416]}, {"abc": [0.100605, 0.600644, 0.699546], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.443987122211, 5.917818308234999, 16.29126159591]}, {"abc": [0.47053, 0.47053, 0.573085], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.671217636049999, 13.346195463474999]}, {"abc": [0.600644, 0.100605, 0.699546], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.443987122211, 5.917818308234999, 16.29126159591]}, {"abc": [0.699304, 0.203939, 0.899189], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.430489783385, 7.6159763654349995, 20.940614660315]}, {"abc": [0.070974, 0.070974, 0.773216], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3920352120999997, 18.00691323536]}, {"abc": [0.998662, 0.998662, 0.002279], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.94167777007, 0.053074115465]}, {"abc": [0.203939, 0.699304, 0.899189], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.430489783385, 7.6159763654349995, 20.940614660315]}, {"abc": [0.668635, 0.668635, 0.975803], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.040771917059999, 22.724827158005]}, {"abc": [0.325694, 0.325694, 0.025496], "label": "Ni", "properties": {"magmom": 1.807}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.3282708061, 0.59375938916]}, {"abc": [0.59937, 0.59937, 0.199735], "label": "Ni", "properties": {"magmom": 1.766}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.65582877035, 4.651495591225]}, {"abc": [0.799219, 0.799219, 0.10052], "label": "Ni", "properties": {"magmom": 1.763}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.299080750729999, 2.3409434342]}, {"abc": [0.199996, 0.199996, 0.400022], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.37899863686, 9.31584634337]}, {"abc": [0.399856, 0.399856, 0.300148], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 5.02007075468, 6.989947173580001]}, {"abc": [0.800089, 0.800089, 0.599876], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 10.04243252935, 13.970113246459999]}, {"abc": [9.3e-05, 9.3e-05, 0.499953], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.73769680562, 11.643072948255]}, {"abc": [0.401133, 0.401133, 0.799979], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 6.76912107904, 18.630178944965]}, {"abc": [0.600253, 0.600253, 0.699709], "label": "Ni", "properties": {"magmom": 1.765}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.40145671254, 16.295057594515]}, {"abc": [0.202639, 0.202639, 0.89939], "label": "Ni", "properties": {"magmom": 1.764}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 5.14002825703, 20.94529561565]}, {"abc": [0.686698, 0.14627, 0.050896], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.560620416572, 4.3196015894, 1.18528309816]}, {"abc": [0.14627, 0.686698, 0.050896], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.560620416572, 4.3196015894, 1.18528309816]}, {"abc": [0.955643, 0.955643, 0.150027], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.0270221105, 3.493879035045]}, {"abc": [0.128175, 0.128175, 0.053553], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.46100185736, 1.247160204255]}, {"abc": [0.258117, 0.76081, 0.253559], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.451651208057, 5.948500100275, 5.9049669342649995]}, {"abc": [0.451334, 0.451334, 0.145243], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.99400619179, 3.3824676404050003]}, {"abc": [0.639762, 0.639762, 0.053222], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.548643706480001, 1.23945176537]}, {"abc": [0.76081, 0.258117, 0.253559], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.451651208057, 5.948500100275, 5.9049669342649995]}, {"abc": [0.436028, 0.942444, 0.146381], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4624022975839999, 7.36438730299, 3.408969765635]}, {"abc": [0.558433, 0.558433, 0.348061], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.76389080738, 8.105761168435]}, {"abc": [0.745345, 0.745345, 0.25429], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.29736929145, 5.92199070715]}, {"abc": [0.942444, 0.436028, 0.146381], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4624022975839999, 7.36438730299, 3.408969765635]}, {"abc": [0.857404, 0.36172, 0.453369], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.431410975316, 7.638300851370001, 10.558209150615001]}, {"abc": [0.053455, 0.053455, 0.3464], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7350691948499999, 8.067079244]}, {"abc": [0.241156, 0.241156, 0.252238], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2750376339800003, 5.874203043730001]}, {"abc": [0.36172, 0.857404, 0.453369], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.431410975316, 7.638300851370001, 10.558209150615001]}, {"abc": [0.038226, 0.542349, 0.346993], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4557806891269998, 4.092918655535, 8.080889226655]}, {"abc": [0.158866, 0.158866, 0.547669], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4827821316499996, 12.754299141114998]}, {"abc": [0.346605, 0.346605, 0.453938], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.02462579741, 10.57146021323]}, {"abc": [0.542349, 0.038226, 0.346993], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4557806891269998, 4.092918655535, 8.080889226655]}, {"abc": [0.457338, 0.962077, 0.653146], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4575595425109997, 9.328454477045, 15.21068285191]}, {"abc": [0.65361, 0.65361, 0.546316], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.39933518562, 12.72279002386]}, {"abc": [0.962077, 0.457338, 0.653146], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4575595425109997, 9.328454477045, 15.21068285191]}, {"abc": [0.841331, 0.841331, 0.452372], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.94025986981, 10.53499068062]}, {"abc": [0.638467, 0.142363, 0.54688], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4326238298960001, 5.78327535965, 12.7359246448]}, {"abc": [0.759854, 0.759854, 0.746637], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.15204080297, 17.387932579395]}, {"abc": [0.947158, 0.947158, 0.653589], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.69193014649, 15.220999584314999]}, {"abc": [0.142363, 0.638467, 0.54688], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4326238298960001, 5.78327535965, 12.7359246448]}, {"abc": [0.254069, 0.254069, 0.746351], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.1199684762, 17.381272115585]}, {"abc": [0.05569, 0.565579, 0.852705], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.472431449861, 6.0520894342650005, 19.858079696175]}, {"abc": [0.44147, 0.44147, 0.65219], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.6569562682, 15.188419203650001]}, {"abc": [0.238697, 0.742838, 0.746843], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.455832668609, 7.476134168634999, 17.392729976405]}, {"abc": [0.565579, 0.05569, 0.852705], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.472431449861, 6.0520894342650005, 19.858079696175]}, {"abc": [0.366483, 0.366483, 0.940459], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.91246436114, 21.901724245765003]}, {"abc": [0.552346, 0.552346, 0.852946], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.45724784724, 19.86369218491]}, {"abc": [0.742838, 0.238697, 0.746843], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.455832668609, 7.476134168634999, 17.392729976405]}, {"abc": [0.85861, 0.85861, 0.949683], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.83972905591, 22.116535847805]}, {"abc": [0.042039, 0.042039, 0.852652], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3801670789699996, 19.85684541442]}, {"abc": [0.848871, 0.329003, 0.950444], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5012482971319998, 9.15991646287, 22.13425827074]}, {"abc": [0.329003, 0.848871, 0.950444], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5012482971319998, 9.15991646287, 22.13425827074]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.69425400\n_cell_length_b   5.73836333\n_cell_length_c   33.16002103\n_cell_angle_alpha   85.09214719\n_cell_angle_beta   85.21145264\n_cell_angle_gamma   60.38187648\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al28 Ni14 O56'\n_cell_volume   937.43601631\n_cell_formula_units_Z   14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.35459600  0.86377100  0.92890700  1.0\n  Al  Al1  1  0.35522800  0.35279900  0.92897800  1.0\n  Al  Al2  1  0.07892400  0.56755100  0.78613400  1.0\n  Al  Al3  1  0.22088000  0.71123100  0.85571800  1.0\n  Al  Al4  1  0.26527100  0.77133100  0.69680200  1.0\n  Al  Al5  1  0.07837000  0.06304400  0.78598100  1.0\n  Al  Al6  1  0.97673600  0.49137400  0.55489300  1.0\n  Al  Al7  1  0.88773600  0.36718700  0.87438900  1.0\n  Al  Al8  1  0.93275300  0.42340600  0.71398800  1.0\n  Al  Al9  1  0.78733000  0.78356400  0.64280500  1.0\n  Al  Al10  1  0.69085800  0.20648800  0.41195100  1.0\n  Al  Al11  1  0.60383900  0.07480200  0.73229200  1.0\n  Al  Al12  1  0.64284600  0.14311300  0.57143400  1.0\n  Al  Al13  1  0.49982100  0.50024600  0.49981100  1.0\n  Al  Al14  1  0.35645300  0.85837500  0.42848900  1.0\n  Al  Al15  1  0.40443200  0.92183100  0.26911000  1.0\n  Al  Al16  1  0.30998300  0.79147700  0.58821700  1.0\n  Al  Al17  1  0.21398300  0.21498300  0.35688200  1.0\n  Al  Al18  1  0.11531700  0.64016200  0.12697800  1.0\n  Al  Al19  1  0.07023500  0.57359400  0.28557200  1.0\n  Al  Al20  1  0.02341400  0.50719100  0.44527100  1.0\n  Al  Al21  1  0.92710600  0.93087600  0.21419700  1.0\n  Al  Al22  1  0.73734500  0.22208400  0.30238300  1.0\n  Al  Al23  1  0.78212700  0.29023000  0.14282300  1.0\n  Al  Al24  1  0.63762700  0.64986100  0.07207200  1.0\n  Al  Al25  1  0.49849500  0.00347200  0.99874100  1.0\n  Al  Al26  1  0.45048400  0.93854500  0.15957200  1.0\n  Al  Al27  1  0.16476700  0.65734200  0.01568000  1.0\n  Ni  Ni28  1  0.82753900  0.34589400  0.98518900  1.0\n  Ni  Ni29  1  0.85032200  0.86047500  0.92780700  1.0\n  Ni  Ni30  1  0.55442600  0.05334900  0.84012900  1.0\n  Ni  Ni31  1  0.57468800  0.56734900  0.78536600  1.0\n  Ni  Ni32  1  0.28845400  0.28188900  0.64303500  1.0\n  Ni  Ni33  1  0.99973300  0.99955600  0.50016600  1.0\n  Ni  Ni34  1  0.50010200  0.99966000  0.50018500  1.0\n  Ni  Ni35  1  0.78788000  0.28232000  0.64331900  1.0\n  Ni  Ni36  1  0.71391000  0.71431100  0.35724800  1.0\n  Ni  Ni37  1  0.21426700  0.71425000  0.35726300  1.0\n  Ni  Ni38  1  0.42726700  0.43014600  0.21448900  1.0\n  Ni  Ni39  1  0.92736500  0.42993400  0.21447900  1.0\n  Ni  Ni40  1  0.13961800  0.14933200  0.07173200  1.0\n  Ni  Ni41  1  0.63650600  0.14888700  0.07173000  1.0\n  O  O42  1  0.64138300  0.71764600  0.96274300  1.0\n  O  O43  1  0.50545300  0.04979900  0.89737300  1.0\n  O  O44  1  0.64668400  0.17765400  0.96204300  1.0\n  O  O45  1  0.19929500  0.16793300  0.96051100  1.0\n  O  O46  1  0.52393300  0.54287600  0.89159600  1.0\n  O  O47  1  0.36515700  0.42678400  0.81972600  1.0\n  O  O48  1  0.05862300  0.53618100  0.89048800  1.0\n  O  O49  1  0.36774000  0.88550200  0.81911600  1.0\n  O  O50  1  0.23849300  0.75315000  0.75091800  1.0\n  O  O51  1  0.19608500  0.67205100  0.95939500  1.0\n  O  O52  1  0.93187600  0.87256900  0.81653500  1.0\n  O  O53  1  0.05937600  0.01285900  0.89005800  1.0\n  O  O54  1  0.24059900  0.25392400  0.75089200  1.0\n  O  O55  1  0.10194600  0.12131500  0.68174500  1.0\n  O  O56  1  0.91649400  0.37887500  0.81804700  1.0\n  O  O57  1  0.95316800  0.48361700  0.60956400  1.0\n  O  O58  1  0.09039000  0.60758000  0.67903300  1.0\n  O  O59  1  0.77905700  0.24085900  0.74914000  1.0\n  O  O60  1  0.62338900  0.60893500  0.67996300  1.0\n  O  O61  1  0.78400500  0.72057800  0.74941700  1.0\n  O  O62  1  0.81023800  0.84036300  0.53907200  1.0\n  O  O63  1  0.95325000  0.95733700  0.60731100  1.0\n  O  O64  1  0.66619100  0.20057200  0.46669400  1.0\n  O  O65  1  0.80309400  0.32557200  0.53692000  1.0\n  O  O66  1  0.62204200  0.07988600  0.67790500  1.0\n  O  O67  1  0.48341800  0.95632200  0.60731300  1.0\n  O  O68  1  0.33364300  0.32544000  0.53698200  1.0\n  O  O69  1  0.47639900  0.44313900  0.60530600  1.0\n  O  O70  1  0.66685300  0.67301400  0.46434200  1.0\n  O  O71  1  0.52425700  0.55531800  0.39614100  1.0\n  O  O72  1  0.33373200  0.79800700  0.53414600  1.0\n  O  O73  1  0.51740600  0.04040400  0.39402400  1.0\n  O  O74  1  0.19596800  0.67284900  0.46432600  1.0\n  O  O75  1  0.38029200  0.91532800  0.32383600  1.0\n  O  O76  1  0.18918200  0.15892200  0.46224400  1.0\n  O  O77  1  0.04760200  0.04029000  0.39401400  1.0\n  O  O78  1  0.38091400  0.38769900  0.32140400  1.0\n  O  O79  1  0.23809700  0.27076600  0.25320500  1.0\n  O  O80  1  0.04792100  0.51271300  0.39118700  1.0\n  O  O81  1  0.91016600  0.38753600  0.32137100  1.0\n  O  O82  1  0.22979800  0.75723600  0.25134300  1.0\n  O  O83  1  0.09347700  0.63099200  0.18159900  1.0\n  O  O84  1  0.76088200  0.75601600  0.25124900  1.0\n  O  O85  1  0.90307700  0.87386900  0.31936800  1.0\n  O  O86  1  0.09431900  0.10309700  0.17847400  1.0\n  O  O87  1  0.94915800  0.98760200  0.11046000  1.0\n  O  O88  1  0.79840000  0.35082800  0.04329400  1.0\n  O  O89  1  0.76057300  0.22902800  0.24823500  1.0\n  O  O90  1  0.62423800  0.10223100  0.17847400  1.0\n  O  O91  1  0.94396700  0.47486000  0.10912400  1.0\n  O  O92  1  0.46887100  0.47664900  0.10935200  1.0\n  O  O93  1  0.61569500  0.59039200  0.17668100  1.0\n  O  O94  1  0.80770300  0.81909000  0.03331700  1.0\n  O  O95  1  0.33498700  0.82365000  0.03443200  1.0\n  O  O96  1  0.47475500 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"O", "occu": 1.0}], "xyz": [6.991265539274, 4.141964956854, 15.323774023441997]}, {"abc": [0.524257, 0.555318, 0.396141], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.65671143972, 3.4395924258179997, 13.073069344191]}, {"abc": [0.333732, 0.798007, 0.534146], "label": "O", "properties": {"magmom": -0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.642097822384001, 4.883447688427, 17.627379387446]}, {"abc": [0.517406, 0.040404, 0.394024], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.151545879204001, 0.867325218564, 13.003206119223998]}, {"abc": [0.195968, 0.672849, 0.464326], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.30941451468, 4.141114806429, 15.323246006625999]}, {"abc": [0.380292, 0.915328, 0.323836], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.6577737076000005, 5.113360605328, 10.686928351635999]}, {"abc": [0.189182, 0.158922, 0.462244], "label": "O", "properties": {"magmom": 0.009}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.807515094116, 1.5738304667219998, 15.254537818443998]}, {"abc": [0.047602, 0.04029, 0.394014], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4760115879039999, 0.8667396237299999, 13.002876108713998]}, {"abc": [0.380914, 0.387699, 0.321404], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.158229649576, 2.4771313477590002, 10.606669795604]}, {"abc": [0.238097, 0.270766, 0.253205], "label": "O", "properties": {"magmom": -0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824586521144, 1.778568483346, 8.356031118455]}, {"abc": [0.047921, 0.512713, 0.391187], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.80979222188, 3.218683356673, 12.909582137536999]}, {"abc": [0.910166, 0.387536, 0.321371], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.171371351154, 2.476262450276, 10.605580760920999]}, {"abc": [0.229798, 0.757236, 0.251343], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.15180257857, 4.202217335496, 8.294583161492998]}, {"abc": [0.093477, 0.630992, 0.181599], "label": "O", "properties": {"magmom": 0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824466567436, 3.454595268692, 5.992957860549]}, {"abc": [0.760882, 0.756016, 0.251249], "label": "O", "properties": {"magmom": -0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.17220964831, 4.195972438636001, 8.291481062698999]}, {"abc": [0.903077, 0.873869, 0.319368], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.504698614754002, 4.8989896247689995, 10.539479655767998]}, {"abc": [0.094319, 0.103097, 0.178474], "label": "O", "properties": {"magmom": -0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.323502539634, 0.8158681141969999, 5.889829576173999]}, {"abc": [0.949158, 0.987602, 0.11046], "label": "O", "properties": {"magmom": 0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.511352350564, 5.113372416362, 3.64529609346]}, {"abc": [0.7984, 0.350828, 0.043294], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.661083657564, 1.8232860351079998, 1.428747501994]}, {"abc": [0.760573, 0.229028, 0.248235], "label": "O", "properties": {"magmom": 0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.66757104762, 1.561957479368, 8.192015894985]}, {"abc": [0.624238, 0.102231, 0.178474], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.338539952524, 0.8115480030509999, 5.889829576173999]}, {"abc": [0.943967, 0.47486, 0.109124], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.023960963274, 2.5532600315, 3.6012066893239996]}, {"abc": [0.468871, 0.476649, 0.109352], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3243484008460005, 2.562569845389, 3.6087309289519998]}, {"abc": [0.615695, 0.590392, 0.176681], "label": "O", "properties": {"magmom": -0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.669353283836, 3.2437491322120002, 5.830658691730999]}, {"abc": [0.807703, 0.81909, 0.033317], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.0144285890199995, 4.14239121351, 1.0994960161669998]}, {"abc": [0.334987, 0.82365, 0.034432], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.338682248626, 4.167023113769999, 1.1362921880319998]}, {"abc": [0.474755, 0.946897, 0.105061], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.679596689576, 4.901189752417, 3.4671234191109996]}, {"abc": [0.32725, 0.308117, 0.031282], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8238565944599996, 1.5899225560969998, 1.032338877382]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78660246\n_cell_length_b   9.96213084\n_cell_length_c   5.80888786\n_cell_angle_alpha   90.14651089\n_cell_angle_beta   59.91702906\n_cell_angle_gamma   73.19223147\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al8 Ni4 O16'\n_cell_volume   272.94680209\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49834200  0.24964900  0.25055800  1.0\n  Al  Al1  1  0.50085600  0.74967900  0.75121200  1.0\n  Al  Al2  1  0.49931900  0.50013700  0.99997400  1.0\n  Al  Al3  1  0.50084400  0.00006500  0.49927200  1.0\n  Al  Al4  1  0.49927400  0.25042200  0.75063100  1.0\n  Al  Al5  1  0.50208500  0.75004200  0.24952500  1.0\n  Al  Al6  1  0.99923200  0.24997500  0.74928300  1.0\n  Al  Al7  1  0.99998400  0.75025000  0.25039100  1.0\n  Ni  Ni8  1  0.87933300  0.93532300  0.80762200  1.0\n  Ni  Ni9  1  0.12707500  0.06438100  0.18320000  1.0\n  Ni  Ni10  1  0.87260900  0.43525900  0.31090300  1.0\n  Ni  Ni11  1  0.12635300  0.56456600  0.68398200  1.0\n  O  O12  1  0.73189400  0.14492500  0.88386300  1.0\n  O  O13  1  0.73885900  0.64490500  0.38385900  1.0\n  O  O14  1  0.26391300  0.35495800  0.61993000  1.0\n  O  O15  1  0.26176100  0.85494800  0.12187000  1.0\n  O  O16  1  0.73707700  0.36845400  0.66157400  1.0\n  O  O17  1  0.73579700  0.86840800  0.15983300  1.0\n  O  O18  1  0.26391900  0.13342000  0.83518200  1.0\n  O  O19  1  0.26700300  0.63308600  0.33560000  1.0\n  O  O20  1  0.73365400  0.36646300  0.10053500  1.0\n  O  O21  1  0.73111100  0.86893600  0.60676000  1.0\n  O  O22  1  0.28988500  0.36856400  0.10729500  1.0\n  O  O23  1  0.29746100  0.86657200  0.60389800  1.0\n  O  O24  1  0.70829800  0.13187900  0.39760000  1.0\n  O  O25  1  0.70894300  0.63179500  0.89830900  1.0\n  O  O26  1  0.26176500  0.13139800  0.39893600  1.0\n  O  O27  1  0.26335600  0.63154000  0.89840300  1.0\n", "composition": {"Al": 8.0, "Ni": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-688785"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3974, "density": 4.298874280735094, "energy_above_hull": 0.02363576857142924, "formation_energy_per_atom": -2.779105725000001, "is_stable": false, "ordering": "AFM", "theoretical": false, "total_magnetization": 3.6e-05, "volume": 272.94680208647486}, "record_id": "mp-688785", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.786602458302973, "alpha": 90.14651089083986, "b": 9.962130837575161, "beta": 59.917029064945325, "c": 5.808887855865183, "gamma": 73.192231473421, "matrix": [[0.001041, 0.009839, 5.786594], [8.287771, -4.713917, 2.887194], [1.670127, 4.745983, 2.90336]], "pbc": [true, true, true], "volume": 272.94680208647486}, "properties": {}, "sites": [{"abc": [0.498342, 0.249649, 0.250558], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4880161972669996, 0.017222530318999896, 4.331947996934]}, {"abc": [0.500856, 0.749679, 0.751212], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.468308710528999, 0.03624272093699954, 7.24375790751]}, {"abc": [0.499319, 0.500137, 0.999974], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.815624292404001, 2.3931680974539997, 7.236633387704002]}, {"abc": [0.500844, 6.5e-05, 0.499272], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.834907731263, 2.374157823887, 4.347934906866]}, {"abc": [0.499274, 0.250422, 0.750631], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.329609033733, 2.386925799185, 5.791464848784001]}, {"abc": [0.502085, 0.750042, 0.249525], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.633437446542, -2.346454312124001, 5.795339714638]}, {"abc": [0.999232, 0.249975, 0.749283], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.324173525178, 2.387554421762, 8.679314506838]}, {"abc": [0.999984, 0.75025, 0.250391], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.637125945750999, -2.3384259573210007, 8.679593926755999]}, {"abc": [0.879333, 0.935323, 0.807622], "label": "Ni", "properties": {"magmom": -1.815}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [9.101489528679998, -0.5674229503780008, 10.133619425384001]}, {"abc": [0.127075, 0.064381, 0.1832], "label": "Ni", "properties": {"magmom": -1.814}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8396745362259999, 0.567227686148, 1.453107421464]}, {"abc": [0.872609, 0.435259, 0.310903], "label": "Ni", "properties": {"magmom": 1.814}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.127482798339, -0.5676488469030003, 7.208774511071999]}, {"abc": [0.126353, 0.564566, 0.683982], "label": "Ni", "properties": {"magmom": 1.815}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.8214620615729995, 0.5860928664509992, 4.347011059006]}, {"abc": [0.731894, 0.144925, 0.883863], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6780305744299997, 3.5188354561699993, 7.219772499166]}, {"abc": [0.738859, 0.644905, 0.383859], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.986687389066999, -1.2109707207869997, 7.251923769056]}, {"abc": [0.263913, 0.354958, 0.61993], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.977447183161, 1.271531330711, 4.351869954974001]}, {"abc": [0.261761, 0.854948, 0.12187], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.289424111599, -3.4491854966270012, 4.336937851146]}, {"abc": [0.737077, 0.368454, 0.661574], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.159342273088999, 1.4102094835269996, 7.249751012454]}, {"abc": [0.735797, 0.868408, 0.159833], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.464874012035999, -3.3277990266140005, 7.2290736114500005]}, {"abc": [0.263919, 0.13342, 0.835182], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5008891546129997, 3.337425466807, 4.337235536886]}, {"abc": [0.267003, 0.633086, 0.3356], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.807644362629, -1.3889359205450005, 4.347247674466001]}, {"abc": [0.733654, 0.366463, 0.100535], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2058313757319996, -1.24312034296, 5.5952969068980005]}, {"abc": [0.731111, 0.868936, 0.60676], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.215669926727, -1.2092261361030006, 8.501072045118]}, {"abc": [0.289885, 0.368564, 0.107295], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.234072077594, -1.2253076806880001, 3.053078582306]}, {"abc": [0.297461, 0.866572, 0.603898], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.190846302958999, -1.2159321220109995, 5.976580814082]}, {"abc": [0.708298, 0.131879, 0.3976], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.757762785127, 1.2723051247789998, 5.633769150538]}, {"abc": [0.708943, 0.631795, 0.898309], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.737200403850999, 1.2921053419089996, 8.534594461612]}, {"abc": [0.261765, 0.131398, 0.398936], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7555428160949997, 1.276519713957, 3.0523541205820006]}, {"abc": [0.263356, 0.63154, 0.898403], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.734780158116999, 1.2893693826529993, 5.955700082304]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75274380\n_cell_length_b   5.88877329\n_cell_length_c   8.04901706\n_cell_angle_alpha   89.98387882\n_cell_angle_beta   89.99767704\n_cell_angle_gamma   90.00761612\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al8 Ni4 O16'\n_cell_volume   272.67335025\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.50000700  0.00038100  0.49994900  1.0\n  Al  Al1  1  0.00005100  0.49959500  0.00002900  1.0\n  Al  Al2  1  0.25001100  0.74961200  0.74985600  1.0\n  Al  Al3  1  0.74999300  0.25044400  0.25011300  1.0\n  Al  Al4  1  0.99997500  0.00038500  0.49999200  1.0\n  Al  Al5  1  0.50004600  0.49960400  0.00001900  1.0\n  Al  Al6  1  0.25001600  0.24960000  0.75018500  1.0\n  Al  Al7  1  0.74999300  0.75042800  0.24988400  1.0\n  Ni  Ni8  1  0.24992600  0.50023300  0.38182500  1.0\n  Ni  Ni9  1  0.24963300  0.99898500  0.11825800  1.0\n  Ni  Ni10  1  0.75007500  0.99958200  0.88157800  1.0\n  Ni  Ni11  1  0.75016400  0.50086100  0.61829700  1.0\n  O  O12  1  0.25000300  0.21598600  0.51226400  1.0\n  O  O13  1  0.75008000  0.71562600  0.01203000  1.0\n  O  O14  1  0.74997300  0.78484800  0.48760900  1.0\n  O  O15  1  0.25001100  0.28360300  0.98806700  1.0\n  O  O16  1  0.02857200  0.99954200  0.73943200  1.0\n  O  O17  1  0.52850200  0.50037100  0.23948100  1.0\n  O  O18  1  0.97143600  0.00052500  0.26057800  1.0\n  O  O19  1  0.47144800  0.49960600  0.76056400  1.0\n  O  O20  1  0.47139600  0.99956200  0.73941100  1.0\n  O  O21  1  0.97151200  0.50038900  0.23946300  1.0\n  O  O22  1  0.24994100  0.78452100  0.51209100  1.0\n  O  O23  1  0.75001700  0.28402100  0.01223100  1.0\n  O  O24  1  0.75003900  0.21644500  0.48809800  1.0\n  O  O25  1  0.25006400  0.71515600  0.98759100  1.0\n  O  O26  1  0.52851500  0.00050600  0.26052500  1.0\n  O  O27  1  0.02860500  0.49958300  0.76058300  1.0\n", "composition": {"Al": 8.0, "Ni": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-1048803"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.303185428353129, "energy_above_hull": 0.022199475714286265, "formation_energy_per_atom": -2.780542017857144, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 4e-07, "volume": 272.67335025056}, "record_id": "mp-1048803", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.752743795814742, "alpha": 89.98387881615817, "b": 5.8887732908809625, "beta": 89.9976770447996, "c": 8.049017060985522, "gamma": 90.00761611582087, "matrix": [[1.660924, 4.69641, 2.877347], [-5.100208, -0.00076, 2.943727], [3.283434, -4.648192, 5.692104]], "pbc": [true, true, true], "volume": 272.67335025056}, "properties": {}, "sites": [{"abc": [0.500007, 0.000381, 0.499949], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.470079992086, 0.024378643102000108, 4.285576904111999]}, {"abc": [5.1e-05, 0.499595, 2.9e-05], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.5478584890500002, -0.000274972858, 1.470983106278]}, {"abc": [0.250011, 0.749612, 0.749856], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.9458251636280002, -2.311890204962, 7.194279821764999]}, {"abc": [0.749993, 0.250444, 0.250113], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.7895944092219999, 2.3595110419940006, 4.318898081111]}, {"abc": [0.999975, 0.000385, 0.499992], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.300609629348, 2.3722334826859997, 5.724414864387999]}, {"abc": [0.500046, 0.499604, 1.9e-05], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.717483529882, 2.347953020172, 2.909611792046]}, {"abc": [0.250016, 0.2496, 0.750185], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6054285932740004, -2.31301596896, 5.724268085992]}, {"abc": [0.749993, 0.750428, 0.249884], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.7611798938360002, 2.360195490122, 5.789410989662999]}, {"abc": [0.249926, 0.500233, 0.381825], "label": "Ni", "properties": {"magmom": -1.809}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.8824870697900002, -0.6014211218200001, 4.365060824513]}, {"abc": [0.249633, 0.998985, 0.118258], "label": "Ni", "properties": {"magmom": -1.809}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-4.292117510016, 0.6219337993940002, 4.332156715578]}, {"abc": [0.750075, 0.999582, 0.881578], "label": "Ni", "properties": {"magmom": 1.809}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.9576553649039998, -0.5758437585459997, 10.118756233251]}, {"abc": [0.750164, 0.500861, 0.618297], "label": "Ni", "properties": {"magmom": 1.809}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.7216075043460002, 0.6487338878560007, 7.152291010742999]}, {"abc": [0.250003, 0.215986, 0.512264], "label": "O", "properties": {"magmom": -0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9956474922600003, -1.2071489868180003, 4.2710091653190005]}, {"abc": [0.75008, 0.715626, 0.01203], "label": "O", "properties": {"magmom": 0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.364515865268, 3.46622158728, 4.333324026982]}, {"abc": [0.749973, 0.784848, 0.487609], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1562079240260004, 1.255083959522, 7.243831949463]}, {"abc": [0.250011, 0.283603, 0.988067], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2130677628180004, -3.418786502634, 7.178398332166]}, {"abc": [0.028572, 0.999542, 0.739432], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.622540014720001, -3.303595732344, 7.2335141764460005]}, {"abc": [0.528502, 0.500371, 0.239481], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.887874463566, 1.3685281275080001, 4.356790024935]}, {"abc": [0.971436, 0.000525, 0.260578], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.466394422516, 3.351044770784, 4.279940993079]}, {"abc": [0.471448, 0.499606, 0.760564], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7322064766800005, -1.3215140991679997, 7.156432546674]}, {"abc": [0.471396, 0.999562, 0.739411], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8872139616180004, -1.2238150736720002, 8.507611824729999]}, {"abc": [0.971512, 0.500389, 0.239463], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.1522194278819996, 3.4491683753839997, 5.631434048619]}, {"abc": [0.249941, 0.784521, 0.512091], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.9046702743900001, -1.2070681136219998, 5.943457865758]}, {"abc": [0.750017, 0.284021, 0.012231], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.16268525940600015, 3.465319446658, 3.06375957519]}, {"abc": [0.750039, 0.216445, 0.488098], "label": "O", "properties": {"magmom": 0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.744480824008, 1.2535529429740002, 5.573582035239999]}, {"abc": [0.250064, 0.715156, 0.987591], "label": "O", "properties": {"magmom": -0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.010582814181999911, -3.416653033792, 8.446215608084]}, {"abc": [0.528515, 0.000506, 0.260525], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7306591854620001, 1.27115252579, 3.005145970167]}, {"abc": [0.028605, 0.499583, 0.760583], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0031424002219999636, -3.401374690966, 5.882260013408]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75563304\n_cell_length_b   5.78342737\n_cell_length_c   5.75446204\n_cell_angle_alpha   60.39966606\n_cell_angle_beta   60.59950522\n_cell_angle_gamma   60.03706236\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al4 Ni2 O8'\n_cell_volume   136.49831484\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49969400  0.00158800  0.49965600  1.0\n  Al  Al1  1  0.99856200  0.50017600  0.50093000  1.0\n  Al  Al2  1  0.50029400  0.49919600  0.49986800  1.0\n  Al  Al3  1  0.50089100  0.49967900  0.99920800  1.0\n  Ni  Ni4  1  0.12970200  0.11897400  0.12474200  1.0\n  Ni  Ni5  1  0.87879500  0.87139400  0.88039400  1.0\n  O  O6  1  0.29480100  0.73953200  0.72947200  1.0\n  O  O7  1  0.70946200  0.26361800  0.26321700  1.0\n  O  O8  1  0.73725300  0.29119400  0.73557500  1.0\n  O  O9  1  0.26246300  0.70243400  0.26575200  1.0\n  O  O10  1  0.73459300  0.73765200  0.73798500  1.0\n  O  O11  1  0.72878100  0.73734700  0.29614200  1.0\n  O  O12  1  0.26319100  0.26765900  0.70707300  1.0\n  O  O13  1  0.26151900  0.26955900  0.25998800  1.0\n", "composition": {"Al": 4.0, "Ni": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-1280463"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5218000000000007, "density": 4.298089646242083, "energy_above_hull": 0.023864970714286393, "formation_energy_per_atom": -2.7788765228571433, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 1.34e-05, "volume": 136.49831484137812}, "record_id": "mp-1280463", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.755633044275322, "alpha": 60.3996660629868, "b": 5.783427366187372, "beta": 60.59950522341557, "c": 5.754462035731403, "gamma": 60.03706235725745, "matrix": [[4.999488, 0.017027, 2.851691], [1.673765, 4.735574, 2.867208], [-0.030088, -0.002079, 5.754383]], "pbc": [true, true, true], "volume": 136.4983148413781}, "properties": {}, "sites": [{"abc": [0.499694, 0.001588, 0.499656], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.485838445764, 0.014989596426000002, 4.304738001106]}, {"abc": [0.998562, 0.500176, 0.50093], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.814403837056, 2.3845815427279997, 7.164241973139999]}, {"abc": [0.500294, 0.499196, 0.499868], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3217106140280004, 2.3714588788699995, 5.734414583366]}, {"abc": [0.500891, 0.499679, 0.999208], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.310479594939, 2.3727181983709995, 8.610895511577]}, {"abc": [0.129702, 0.118974, 0.124742], "label": "Ni", "properties": {"magmom": -1.816}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8438248723900001, 0.565359278412, 1.42880647486]}, {"abc": [0.878795, 0.871394, 0.880394], "label": "Ni", "properties": {"magmom": 1.816}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.825544540698, 4.139683673494999, 10.070643907198999]}, {"abc": [0.294801, 0.739532, 0.729472], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6897084863319995, 3.5056115157069994, 7.1587347009230005]}, {"abc": [0.709462, 0.263618, 0.263217], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9802616641300004, 1.259915328063, 4.293665468897]}, {"abc": [0.737253, 0.291194, 0.735575], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.151145871274, 1.389994681762, 7.170111786400001]}, {"abc": [0.262463, 0.702434, 0.265752], "label": "O", "properties": {"magmom": -0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4798941167780004, 3.330344646209, 4.291726550221]}, {"abc": [0.734593, 0.737652, 0.737985], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.8850404954840005, 3.504179276444, 8.456482300634]}, {"abc": [0.728781, 0.737347, 0.296142], "label": "O", "properties": {"magmom": 0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.868767145087, 3.5035545570469995, 5.896499926233001]}, {"abc": [0.263191, 0.267659, 0.707073], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.742544099919, 1.2705303496559999, 5.586742283012]}, {"abc": [0.261519, 0.269559, 0.259988], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7508170029630001, 1.280428960827, 3.014723627305]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2yc", "number": 9, "point_group": "m", "symbol": "Cc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.81625181\n_cell_length_b   5.75205481\n_cell_length_c   5.75279046\n_cell_angle_alpha   91.21316114\n_cell_angle_beta   120.33612554\n_cell_angle_gamma   59.65383446\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al4 Ni2 O8'\n_cell_volume   136.09231711\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.50168200  0.49975900  0.49972100  1.0\n  Al  Al1  1  0.99832600  0.49974000  0.49977400  1.0\n  Al  Al2  1  0.49845300  0.50127500  0.99815700  1.0\n  Al  Al3  1  0.00159300  0.99808300  0.50130700  1.0\n  Ni  Ni4  1  0.24980500  0.13051800  0.13014200  1.0\n  Ni  Ni5  1  0.75005800  0.88025200  0.88042700  1.0\n  O  O6  1  0.03510000  0.72548200  0.29546000  1.0\n  O  O7  1  0.97195900  0.26510300  0.70925500  1.0\n  O  O8  1  0.46502600  0.29531700  0.72555800  1.0\n  O  O9  1  0.52791000  0.70941400  0.26499300  1.0\n  O  O10  1  0.02797000  0.73720300  0.73768400  1.0\n  O  O11  1  0.96498000  0.26027700  0.25999200  1.0\n  O  O12  1  0.47204800  0.73764400  0.73718400  1.0\n  O  O13  1  0.53509100  0.25993100  0.26034500  1.0\n", "composition": {"Al": 4.0, "Ni": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-1285355"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5985000000000005, "density": 4.310911932550146, "energy_above_hull": 0.02306367928571529, "formation_energy_per_atom": -2.7796778142857153, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 0.0, "volume": 136.09231710798693}, "record_id": "mp-1285355", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.816251813625851, "alpha": 91.21316113583218, "b": 5.752054805296451, "beta": 120.33612554015941, "c": 5.7527904644557495, "gamma": 59.65383445727852, "matrix": [[1.681308, 4.748751, 2.907121], [-0.034202, 0.050321, 5.751733], [3.320794, -4.697149, -0.060964]], "pbc": [true, true, true], "volume": 136.0923171079869}, "properties": {}, "sites": [{"abc": [0.501682, 0.499759, 0.499721], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.485859701212, 0.06024727639199989, 4.302465618825]}, {"abc": [0.998326, 0.49974, 0.499774], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.321047883484, 2.4184360630400015, 5.746157306730001]}, {"abc": [0.498453, 0.501275, 0.998157], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.135582185632, -2.2962383129149995, 4.27141150004]}, {"abc": [0.001593, 0.998083, 0.501307], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6332791666359996, -2.2969243787569993, 5.714776291644]}, {"abc": [0.249805, 0.130518, 0.130142], "label": "Ni", "properties": {"magmom": -1.815}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8477099410519999, 0.581533174675, 1.468984072211]}, {"abc": [0.750058, 0.880252, 0.880427], "label": "Ni", "properties": {"magmom": 1.815}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.154688835998, -0.5293629641729987, 7.1898094881059995]}, {"abc": [0.0351, 0.725482, 0.29546], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.015362770676, -1.1846315037179997, 4.256806283965999]}, {"abc": [0.971959, 0.265103, 0.709255], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9803851380359996, 1.2974551072770009, 4.307165071718]}, {"abc": [0.465026, 0.295317, 0.725558], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1811801550260004, -1.1849007048589995, 3.006238466595]}, {"abc": [0.52791, 0.709414, 0.264993], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.743303093094, 1.2978999573470005, 5.59890312832]}, {"abc": [0.02797, 0.737203, 0.737684], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.47150896885, -3.295092305283, 4.276534829793]}, {"abc": [0.96498, 0.260277, 0.259992], "label": "O", "properties": {"magmom": -0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.476906473534, 3.3743259760890005, 4.286507280332999]}, {"abc": [0.472048, 0.737644, 0.737184], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.216465382792, -1.1839056926439993, 5.570090305483999]}, {"abc": [0.535091, 0.259931, 0.260345], "label": "O", "properties": {"magmom": -0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.755314732896, 1.3312146527870004, 3.0347563208540005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -2", "number": 109, "point_group": "4mm", "symbol": "I4_1md", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2NiO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.66227248\n_cell_length_b   10.02267128\n_cell_length_c   5.66314903\n_cell_angle_alpha   90.03331639\n_cell_angle_beta   59.98025042\n_cell_angle_gamma   73.74565781\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2NiO4\n_chemical_formula_sum   'Al8 Ni4 O16'\n_cell_volume   263.30313238\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49890155  0.24997219  0.24962923  1.0\n  Al  Al1  1  0.50109555  0.75002734  0.75036534  1.0\n  Al  Al2  1  0.49992739  0.50000508  0.00006102  1.0\n  Al  Al3  1  0.50006405  -0.00000626  0.49994615  1.0\n  Al  Al4  1  0.49875956  0.25018794  0.74989225  1.0\n  Al  Al5  1  0.50125365  0.74980986  0.25011130  1.0\n  Al  Al6  1  0.99913882  0.24983109  0.74957246  1.0\n  Al  Al7  1  0.00085902  0.75017123  0.25044139  1.0\n  Ni  Ni8  1  0.87269584  0.94365903  0.81432092  1.0\n  Ni  Ni9  1  0.12744673  0.05632205  0.18550858  1.0\n  Ni  Ni10  1  0.87015625  0.44382973  0.31456279  1.0\n  Ni  Ni11  1  0.12970396  0.55617745  0.68561519  1.0\n  O  O12  1  0.73097328  0.15045136  0.88337895  1.0\n  O  O13  1  0.73379340  0.65045956  0.38389409  1.0\n  O  O14  1  0.26619068  0.34954338  0.61598167  1.0\n  O  O15  1  0.26905432  0.84954517  0.11672568  1.0\n  O  O16  1  0.73664686  0.36772176  0.65777949  1.0\n  O  O17  1  0.73877201  0.86766875  0.15792481  1.0\n  O  O18  1  0.26131783  0.13236635  0.84199706  1.0\n  O  O19  1  0.26327858  0.63223262  0.34229811  1.0\n  O  O20  1  0.73680878  0.36754574  0.10445946  1.0\n  O  O21  1  0.73811120  0.86816940  0.60486571  1.0\n  O  O22  1  0.28931148  0.36773042  0.10477698  1.0\n  O  O23  1  0.29158176  0.86706432  0.60504665  1.0\n  O  O24  1  0.70851865  0.13295293  0.39493699  1.0\n  O  O25  1  0.71058577  0.63225800  0.89522205  1.0\n  O  O26  1  0.26194493  0.13178323  0.39510415  1.0\n  O  O27  1  0.26311011  0.63251929  0.89558352  1.0\n", "composition": {"Al": 8.0, "Ni": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al2NiO4", "identifiers": {"materials_project_id": "mp-1295388"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2235000000000005, "density": 4.456323693826668, "energy_above_hull": 0.04979323571428651, "formation_energy_per_atom": -2.752948257857144, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 8.0000004, "volume": 263.3031323832908}, "record_id": "mp-1295388", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6622724762587415, "alpha": 90.0333163935408, "b": 10.022671283346241, "beta": 59.980250423226366, "c": 5.663149025843156, "gamma": 73.7456578127532, "matrix": [[-0.00748515, 0.00291205, 5.66226678], [8.39330323, -4.69684275, 2.81887721], [1.63214579, 4.623981, 2.83304725]], "pbc": [true, true, true], "volume": 263.30313238329074}, "properties": {}, "sites": [{"abc": [0.49890155, 0.24997219, 0.24962923], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5017893336056334, -0.01834642547981513, 4.236765986151417]}, {"abc": [0.50109555, 0.75002734, 0.75036534], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.516161750697145, -0.051626183665867575, 7.077392124956065]}, {"abc": [0.49992739, 0.50000508, 6.102e-05], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.1930518150132565, -2.3467072660845005, 4.240348050248526]}, {"abc": [0.50006405, -6.26e-06, 0.49994615], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8121894074471312, 2.3132271123755674, 4.247849477421512]}, {"abc": [0.49875956, 0.25018794, 0.74989225], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.32010343357964, 2.293846516697513, 5.653838946737077]}, {"abc": [0.50125365, 0.74980986, 0.2501113], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.697847666391978, -2.363769430042733, 5.660430947594963]}, {"abc": [0.99913882, 0.24983109, 0.74957246], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3128409256018414, 2.2955010115729433, 8.485207911523593]}, {"abc": [0.00085902, 0.75017123, 0.25044139], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.705165038248769, -2.3653975724013017, 2.8290168754797014]}, {"abc": [0.87269584, 0.94365903, 0.81432092], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [9.242974586537818, -0.6642722776241405, 9.908505240577371]}, {"abc": [0.12744673, 0.05632205, 0.18550858], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.7745511341500402, 0.593623468299439, 1.4059569010845152]}, {"abc": [0.87015625, 0.44382973, 0.31456279], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.232096589713494, -0.6275321468101551, 7.069329585963656]}, {"abc": [0.12970396, 0.55617745, 0.68561519], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.786219079860519, 0.5583712925421209, 4.244594591051091]}, {"abc": [0.73097328, 0.15045136, 0.88337895], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6991156754162215, 3.380209731896334, 7.065723935334532]}, {"abc": [0.7337934, 0.65045956, 0.38389409], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.080582895063751, -1.2778504473114303, 7.076089717879633]}, {"abc": [0.26619068, 0.34954338, 0.61598167], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.937202992618385, 1.2073124088344689, 4.2376676885418885]}, {"abc": [0.26905432, 0.84954517, 0.11672568], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.318989634645439, -3.449659246347381, 4.248910223458445]}, {"abc": [0.73664686, 0.36772176, 0.65777949], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.154478349057004, 1.316573733965113, 7.071173908105304]}, {"abc": [0.73877201, 0.86766875, 0.15792481], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.534833416412462, -3.3429110159387316, 7.076384324098289]}, {"abc": [0.26131783, 0.13236635, 0.84199706], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4832968665144635, 3.2724354467412486, 4.238193210557656]}, {"abc": [0.26327858, 0.63223262, 0.34229811], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.863229831055733, -1.3859505601957067, 4.24268640057186]}, {"abc": [0.73680878, 0.36754574, 0.10445946], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.249900790339797, -1.241140361894326, 5.5040127742144]}, {"abc": [0.7381112, 0.8681694, 0.60486571], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.268513178250345, -1.2786181848503806, 8.340258600120109]}, {"abc": [0.28931148, 0.36773042, 0.10477698], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2553186889266486, -1.2418427028787409, 2.971583817690668]}, {"abc": [0.29158176, 0.86706432, 0.60504665], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.262875567013992, -1.273891450797822, 5.809287312458293]}, {"abc": [0.70851865, 0.13295293, 0.39493699], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7552056339776887, 1.2037853743301647, 5.505474752727951]}, {"abc": [0.71058577, 0.632258, 0.89522205], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.762547172539695, 1.1719426078430786, 8.341990233743763]}, {"abc": [0.26194493, 0.13178323, 0.39510415], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.749003487960072, 1.2087517709574738, 2.974031544656701]}, {"abc": [0.26311011, 0.63251929, 0.89558352], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.7686796529158215, 1.1710837287172975, 5.810024275282847]}], "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_Al4(NiO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.72444989\n_cell_length_b   5.62935985\n_cell_length_c   17.32580315\n_cell_angle_alpha   60.29585345\n_cell_angle_beta   58.68247001\n_cell_angle_gamma   61.16535991\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(NiO4)3\n_chemical_formula_sum   'Al8 Ni6 O24'\n_cell_volume   394.84410516\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.11936000  0.09101800  0.05505000  1.0\n  Al  Al1  1  0.12981800  0.11509000  0.36783000  1.0\n  Al  Al2  1  0.50315200  0.49468800  0.33330900  1.0\n  Al  Al3  1  0.49684800  0.50531200  0.66669000  1.0\n  Al  Al4  1  0.50611800  0.49760900  0.15111300  1.0\n  Al  Al5  1  0.49388200  0.50239100  0.84888700  1.0\n  Al  Al6  1  0.87018200  0.88491000  0.63217000  1.0\n  Al  Al7  1  0.88064000  0.90898200  0.94495000  1.0\n  Ni  Ni8  1  0.50920800  0.99038100  0.16003200  1.0\n  Ni  Ni9  1  0.50000000  0.00000000  0.50000000  1.0\n  Ni  Ni10  1  0.49079200  0.00961900  0.83996800  1.0\n  Ni  Ni11  1  0.99461300  0.50271300  0.16102000  1.0\n  Ni  Ni12  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni13  1  0.00538700  0.49728700  0.83898000  1.0\n  O  O14  1  0.24390700  0.22620500  0.09614500  1.0\n  O  O15  1  0.26005900  0.25299200  0.40738100  1.0\n  O  O16  1  0.26372100  0.24993600  0.76561600  1.0\n  O  O17  1  0.25055900  0.71725600  0.09178600  1.0\n  O  O18  1  0.24973200  0.73355100  0.40621400  1.0\n  O  O19  1  0.28734800  0.67592300  0.76601400  1.0\n  O  O20  1  0.28069800  0.23513000  0.23697500  1.0\n  O  O21  1  0.24993000  0.26007500  0.56262900  1.0\n  O  O22  1  0.27001200  0.23429700  0.92351700  1.0\n  O  O23  1  0.74249100  0.23853500  0.08661300  1.0\n  O  O24  1  0.74717600  0.24278100  0.40097300  1.0\n  O  O25  1  0.67780300  0.28634900  0.76297400  1.0\n  O  O26  1  0.32219700  0.71365100  0.23702600  1.0\n  O  O27  1  0.25282400  0.75722000  0.59902700  1.0\n  O  O28  1  0.25750900  0.76146500  0.91338700  1.0\n  O  O29  1  0.71265300  0.32407700  0.23398600  1.0\n  O  O30  1  0.75026800  0.26644900  0.59378600  1.0\n  O  O31  1  0.74944200  0.28274400  0.90821400  1.0\n  O  O32  1  0.72998800  0.76570300  0.07648300  1.0\n  O  O33  1  0.75007000  0.73992500  0.43737100  1.0\n  O  O34  1  0.71930200  0.76487000  0.76302500  1.0\n  O  O35  1  0.73627900  0.75006400  0.23438400  1.0\n  O  O36  1  0.73994100  0.74700800  0.59261900  1.0\n  O  O37  1  0.75609300  0.77379500  0.90385500  1.0\n", "composition": {"Al": 8.0, "Ni": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al4(NiO4)3", "identifiers": {"materials_project_id": "mp-1248275"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.003682376555616, "energy_above_hull": 0.1564481864912297, "formation_energy_per_atom": -2.0372780102631567, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 7.762348, "volume": 394.84410515805223}, "record_id": "mp-1248275", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.724449894640444, "alpha": 60.29585345217776, "b": 5.629359846969192, "beta": 58.68247000510003, "c": 17.325803151527435, "gamma": 61.16535991221314, "matrix": [[5.722644, -0.085123, 0.115872], [2.787732, 4.890462, 0.040299], [8.792621, 4.753746, 14.151861]], "pbc": [true, true, true], "volume": 394.84410515805223}, "properties": {}, "sites": [{"abc": [0.11936, 0.091018, 0.05505], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.420822365066, 0.696653506336, 0.796558364352]}, {"abc": [0.129818, 0.11509, 0.36783], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.297932057102, 2.300363165146, 5.2251593148360005]}, {"abc": [0.503152, 0.494688, 0.333309], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.189077054393001, 3.960889383674, 4.795179298305]}, {"abc": [0.496848, 0.505312, 0.66669], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.113911152986, 5.598190862579999, 9.512838549834001]}, {"abc": [0.506118, 0.497609, 0.151113], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.6122130059529995, 3.1088084421420006, 2.21722822128]}, {"abc": [0.493882, 0.502391, 0.848887], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.690783994046999, 6.4502765578579995, 12.09080377872]}, {"abc": [0.870182, 0.88491, 0.63217], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [13.005064942898002, 7.258721834854001, 9.082872685164]}, {"abc": [0.88064, 0.908982, 0.94495], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [15.882174634934, 8.862431493664, 13.511473635647999]}, {"abc": [0.509208, 0.990381, 0.160032], "label": "Ni", "properties": {"magmom": -0.088}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.082033635716, 5.56082681331, 2.363664932847]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {"magmom": 1.041}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.2576325, 2.3343114999999997, 7.1338665]}, {"abc": [0.490792, 0.009619, 0.839968], "label": "Ni", "properties": {"magmom": -0.089}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [10.220963364284001, 3.9982581866899998, 11.944367067153]}, {"abc": [0.994613, 0.502713, 0.16102], "label": "Ni", "properties": {"magmom": 1.117}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [8.509033067108, 3.1392825619269997, 2.414239286943]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 1.005}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.7901765, 4.8221039999999995, 7.09608]}, {"abc": [0.005387, 0.497287, 0.83898], "label": "Ni", "properties": {"magmom": 1.117}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [8.793963932892, 6.419802438072999, 11.893792713057]}, {"abc": [0.243907, 0.226205, 0.096145], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8717583932129997, 1.5425337703189999, 1.398008503044]}, {"abc": [0.260059, 0.252992, 0.407381], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.775445705740999, 3.1516965592729997, 5.805528167097]}, {"abc": [0.263721, 0.249936, 0.765616], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.937707303012, 4.839397785285, 10.875521261952]}, {"abc": [0.250559, 0.717256, 0.091786], "label": "O", "properties": {"magmom": -0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.240416972494, 3.9227122088710003, 1.3568801857380002]}, {"abc": [0.249732, 0.733551, 0.406214], "label": "O", "properties": {"magmom": 0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.045756674634, 5.49718353117, 5.807182382307]}, {"abc": [0.287348, 0.675923, 0.766014], "label": "O", "properties": {"magmom": 0.348}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.263953267442, 6.922551811066, 10.901058260487]}, {"abc": [0.280698, 0.23513, 0.236975], "label": "O", "properties": {"magmom": 0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.345445512147, 2.2525194325560003, 3.3956378030009997]}, {"abc": [0.24993, 0.260075, 0.562629], "label": "O", "properties": {"magmom": 0.481}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1022633754290005, 3.9252074714939997, 8.001688053954]}, {"abc": [0.270012, 0.234297, 0.923517], "label": "O", "properties": {"magmom": 0.058}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.318474764189, 5.51300158842, 13.110212980404]}, {"abc": [0.742491, 0.238535, 0.086613], "label": "O", "properties": {"magmom": 0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.675538601497, 1.515079494075, 1.32138177591]}, {"abc": [0.747176, 0.242781, 0.400973], "label": "O", "properties": {"magmom": 0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.478234236269, 3.0298331870319997, 5.770874769744]}, {"abc": [0.677803, 0.286349, 0.762974], "label": "O", "properties": {"magmom": 0.402}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.385630756454, 4.969666879073, 10.887579962181]}, {"abc": [0.322197, 0.713651, 0.237026], "label": "O", "properties": {"magmom": 0.402}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.917366243546, 4.589418120927, 3.4204520378189995]}, {"abc": [0.252824, 0.75722, 0.599027], "label": "O", "properties": {"magmom": 0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.824765551462999, 6.529256703430001, 8.537157270555]}, {"abc": [0.257509, 0.761465, 0.913387], "label": "O", "properties": {"magmom": 0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.627458398502998, 8.044005505925, 12.98665022409]}, {"abc": [0.712653, 0.324077, 0.233986], "label": "O", "properties": {"magmom": 0.348}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.039049455202, 2.636533103811, 3.406973855385]}, {"abc": [0.750268, 0.266449, 0.593786], "label": "O", "properties": {"magmom": 0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.257240325366002, 4.0619014688299995, 8.500849617693]}, {"abc": [0.749442, 0.282744, 0.908214], "label": "O", "properties": {"magmom": -0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.06258575015, 5.636372706006, 12.951151930134]}, {"abc": [0.729988, 0.765703, 0.076483], "label": "O", "properties": {"magmom": 0.058}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.984522235811001, 4.04608341158, 1.197819019596]}, {"abc": [0.75007, 0.739925, 0.437371], "label": "O", "properties": {"magmom": 0.481}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.200733624571, 5.633877528506, 6.306343946046001]}, {"abc": [0.719302, 0.76487, 0.763025], "label": "O", "properties": {"magmom": 0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.957551487853, 7.306565567444, 10.912394196999]}, {"abc": [0.736279, 0.750064, 0.234384], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.365289696988, 4.719687214715, 3.432510738048]}, {"abc": [0.739941, 0.747008, 0.592619], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.527551294258998, 6.407388440727001, 8.502503832903]}, {"abc": [0.756093, 0.773795, 0.903855], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.431238606787002, 8.016551229681, 12.910023496956]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al4(NiO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.67475929\n_cell_length_b   5.67475929\n_cell_length_c   13.97325752\n_cell_angle_alpha   88.72512613\n_cell_angle_beta   88.72512613\n_cell_angle_gamma   60.88001988\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(NiO4)3\n_chemical_formula_sum   'Al8 Ni6 O24'\n_cell_volume   392.97217526\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.16560700  0.16560700  0.05474600  1.0\n  Al  Al1  1  0.49473700  0.49473700  0.37019400  1.0\n  Al  Al2  1  0.83957800  0.83957800  0.33506700  1.0\n  Al  Al3  1  0.16042200  0.16042200  0.66493300  1.0\n  Al  Al4  1  0.65880600  0.65880600  0.15353700  1.0\n  Al  Al5  1  0.34119400  0.34119400  0.84646300  1.0\n  Al  Al6  1  0.50526300  0.50526300  0.62980600  1.0\n  Al  Al7  1  0.83439300  0.83439300  0.94525400  1.0\n  Ni  Ni8  1  0.15912300  0.67274400  0.16186300  1.0\n  Ni  Ni9  1  0.50000000  0.00000000  0.50000000  1.0\n  Ni  Ni10  1  0.84087700  0.32725600  0.83813700  1.0\n  Ni  Ni11  1  0.67274400  0.15912300  0.16186300  1.0\n  Ni  Ni12  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni13  1  0.32725600  0.84087700  0.83813700  1.0\n  O  O14  1  0.33767700  0.33767700  0.09495900  1.0\n  O  O15  1  0.66937100  0.66937100  0.40913100  1.0\n  O  O16  1  0.01539400  0.01539400  0.76228600  1.0\n  O  O17  1  0.82421400  0.33863600  0.09096200  1.0\n  O  O18  1  0.14876900  0.65326800  0.40706900  1.0\n  O  O19  1  0.43467100  0.04528000  0.76216100  1.0\n  O  O20  1  0.50218500  0.50218500  0.23975800  1.0\n  O  O21  1  0.81520000  0.81520000  0.56421000  1.0\n  O  O22  1  0.17383000  0.17383000  0.92373400  1.0\n  O  O23  1  0.33863600  0.82421400  0.09096200  1.0\n  O  O24  1  0.65326800  0.14876900  0.40706900  1.0\n  O  O25  1  0.04528000  0.43467100  0.76216100  1.0\n  O  O26  1  0.95472000  0.56532900  0.23783900  1.0\n  O  O27  1  0.34673200  0.85123100  0.59293100  1.0\n  O  O28  1  0.66136400  0.17578600  0.90903800  1.0\n  O  O29  1  0.56532900  0.95472000  0.23783900  1.0\n  O  O30  1  0.85123100  0.34673200  0.59293100  1.0\n  O  O31  1  0.17578600  0.66136400  0.90903800  1.0\n  O  O32  1  0.82617000  0.82617000  0.07626600  1.0\n  O  O33  1  0.18480000  0.18480000  0.43579000  1.0\n  O  O34  1  0.49781500  0.49781500  0.76024200  1.0\n  O  O35  1  0.98460600  0.98460600  0.23771400  1.0\n  O  O36  1  0.33062900  0.33062900  0.59086900  1.0\n  O  O37  1  0.66232300  0.66232300  0.90504100  1.0\n", "composition": {"Al": 8.0, "Ni": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al4(NiO4)3", "identifiers": {"materials_project_id": "mp-1362289"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.0227539882586125, "energy_above_hull": 0.16218386596491374, "formation_energy_per_atom": -2.031542330789473, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.5974541, "volume": 392.97217526157567}, "record_id": "mp-1362289", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.674759293482852, "alpha": 88.7251261323452, "b": 5.674759293482852, "beta": 88.7251261323452, "c": 13.9732575207663, "gamma": 60.88001987529489, "matrix": [[2.875037, 4.892551, 0.0], [-2.875037, 4.892551, 0.0], [0.0, 0.360594, 13.968604]], "pbc": [true, true, true], "volume": 392.97217526157567}, "properties": {}, "sites": [{"abc": [0.165607, 0.165607, 0.054746], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.640222466038, 0.764725194584]}, {"abc": [0.494737, 0.494737, 0.370194], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.97454174341, 5.171093389176]}, {"abc": [0.839578, 0.839578, 0.335067], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.336179516754001, 4.680418236467999]}, {"abc": [0.160422, 0.160422, 0.664933], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.809516483246, 9.288185763531999]}, {"abc": [0.658806, 0.658806, 0.153537], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.501848429190001, 2.144697552348]}, {"abc": [0.341194, 0.341194, 0.846463], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.64384757081, 11.823906447651998]}, {"abc": [0.505263, 0.505263, 0.629806], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.17115425659, 8.797510610823998]}, {"abc": [0.834393, 0.834393, 0.945254], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.505473533962, 13.203878805416]}, {"abc": [0.159123, 0.672744, 0.161863], "label": "Ni", "properties": {"magmom": 1.025}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.476679378977, 4.128318549339, 2.2610001492519998]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {"magmom": 1.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4375185, 2.6265725, 6.984302]}, {"abc": [0.840877, 0.327256, 0.838137], "label": "Ni", "properties": {"magmom": 1.025}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.476679378977, 6.017377450661001, 11.707603850747999]}, {"abc": [0.672744, 0.159123, 0.161863], "label": "Ni", "properties": {"magmom": 1.025}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.476679378977, 4.128318549339, 2.2610001492519998]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 1.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4375185, 2.6265725, 6.984302]}, {"abc": [0.327256, 0.840877, 0.838137], "label": "Ni", "properties": {"magmom": 1.025}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.476679378977, 6.017377450661001, 11.707603850747999]}, {"abc": [0.337677, 0.337677, 0.094959], "label": "O", "properties": {"magmom": -0.13}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3384455337, 1.326444667236]}, {"abc": [0.669371, 0.669371, 0.409131], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.697393694656001, 5.714988923124]}, {"abc": [0.015394, 0.015394, 0.762286], "label": "O", "properties": {"magmom": -0.199}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.42550761807200005, 10.648071268744]}, {"abc": [0.824214, 0.338636, 0.090962], "label": "O", "properties": {"magmom": -0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3960547163860002, 5.722103281778001, 1.270612157048]}, {"abc": [0.148769, 0.653268, 0.407069], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.450453291463, 4.070793565373, 5.686185661676]}, {"abc": [0.434671, 0.04528, 0.762161], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1195135324669998, 2.623015428635, 10.646325193244]}, {"abc": [0.502185, 0.502185, 0.239758], "label": "O", "properties": {"magmom": -0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.000386744121999, 3.3490845578319997]}, {"abc": [0.8152, 0.8152, 0.56421], "label": "O", "properties": {"magmom": 0.464}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.18026589114, 7.88122606284]}, {"abc": [0.17383, 0.17383, 0.923734], "label": "O", "properties": {"magmom": -0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.034037218656, 12.903274447336]}, {"abc": [0.338636, 0.824214, 0.090962], "label": "O", "properties": {"magmom": -0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3960547163860002, 5.722103281778001, 1.270612157048]}, {"abc": [0.653268, 0.148769, 0.407069], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.450453291463, 4.070793565373, 5.686185661676]}, {"abc": [0.04528, 0.434671, 0.762161], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1195135324669998, 2.623015428635, 10.646325193244]}, {"abc": [0.95472, 0.565329, 0.237839], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1195135324670002, 7.522680571365, 3.3222788067559996]}, {"abc": [0.346732, 0.851231, 0.592931], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.450453291463, 6.074902434627, 8.282418338324]}, {"abc": [0.661364, 0.175786, 0.909038], "label": "O", "properties": {"magmom": -0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3960547163859998, 4.423592718222, 12.697991842952]}, {"abc": [0.565329, 0.95472, 0.237839], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1195135324670002, 7.522680571365, 3.3222788067559996]}, {"abc": [0.851231, 0.346732, 0.592931], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.450453291463, 6.074902434627, 8.282418338324]}, {"abc": [0.175786, 0.661364, 0.909038], "label": "O", "properties": {"magmom": -0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3960547163859998, 4.423592718222, 12.697991842952]}, {"abc": [0.82617, 0.82617, 0.076266], "label": "O", "properties": {"magmom": -0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.111658781344, 1.0653295526639999]}, {"abc": [0.1848, 0.1848, 0.43579], "label": "O", "properties": {"magmom": 0.464}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.96543010886, 6.087377937159999]}, {"abc": [0.497815, 0.497815, 0.760242], "label": "O", "properties": {"magmom": -0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.145309255878001, 10.619519442167999]}, {"abc": [0.984606, 0.984606, 0.237714], "label": "O", "properties": {"magmom": -0.199}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.720188381928, 3.320532731256]}, {"abc": [0.330629, 0.330629, 0.590869], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4483023053440003, 8.253615076875999]}, {"abc": [0.662323, 0.662323, 0.905041], "label": "O", "properties": {"magmom": -0.13}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.8072504663, 12.642159332763999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al5(NiO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.68074400\n_cell_length_b   5.69702803\n_cell_length_c   14.07997630\n_cell_angle_alpha   89.20318576\n_cell_angle_beta   91.75302270\n_cell_angle_gamma   119.87218828\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(NiO4)3\n_chemical_formula_sum   'Al10 Ni6 O24'\n_cell_volume   394.94826224\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.16113900  0.82885900  0.83378300  1.0\n  Al  Al1  1  0.50075000  0.99946900  0.99924500  1.0\n  Al  Al2  1  0.51691400  0.00843900  0.62326500  1.0\n  Al  Al3  1  0.66008900  0.33237100  0.83393200  1.0\n  Al  Al4  1  0.84444400  0.67269400  0.29353700  1.0\n  Al  Al5  1  0.99853400  0.99944200  0.49982000  1.0\n  Al  Al6  1  0.15644200  0.32713200  0.70223100  1.0\n  Al  Al7  1  0.83373600  0.16875000  0.16797300  1.0\n  Al  Al8  1  0.34249100  0.67239700  0.16842100  1.0\n  Al  Al9  1  0.48372500  0.98948300  0.37716800  1.0\n  Ni  Ni10  1  0.17409800  0.32785900  0.96473800  1.0\n  Ni  Ni11  1  0.83152500  0.66455100  0.66320700  1.0\n  Ni  Ni12  1  0.66076800  0.82902200  0.83014500  1.0\n  Ni  Ni13  1  0.16917100  0.33410900  0.33641900  1.0\n  Ni  Ni14  1  0.99901800  0.49964400  0.49889600  1.0\n  Ni  Ni15  1  0.34166600  0.16859900  0.16704200  1.0\n  O  O16  1  0.33528800  0.69897100  0.91462500  1.0\n  O  O17  1  0.49487000  0.99788000  0.75440900  1.0\n  O  O18  1  0.79772600  0.15974800  0.91367500  1.0\n  O  O19  1  0.34783700  0.14608400  0.90551200  1.0\n  O  O20  1  0.99005400  0.50308800  0.75142300  1.0\n  O  O21  1  0.69775700  0.35580100  0.58527300  1.0\n  O  O22  1  0.49863100  0.48638900  0.75057200  1.0\n  O  O23  1  0.83053700  0.66655500  0.89409400  1.0\n  O  O24  1  0.17540700  0.85671700  0.57866900  1.0\n  O  O25  1  0.85914000  0.68172200  0.42017800  1.0\n  O  O26  1  0.99870700  0.98026400  0.74816900  1.0\n  O  O27  1  0.69770700  0.84643700  0.58485600  1.0\n  O  O28  1  0.01095600  0.02086800  0.24830000  1.0\n  O  O29  1  0.30202300  0.15285300  0.41513200  1.0\n  O  O30  1  0.82593000  0.14470000  0.42143200  1.0\n  O  O31  1  0.15039900  0.35274400  0.10165600  1.0\n  O  O32  1  0.14263000  0.32078500  0.57671900  1.0\n  O  O33  1  0.50042900  0.50560900  0.24679200  1.0\n  O  O34  1  0.01210700  0.49443500  0.24958100  1.0\n  O  O35  1  0.30169000  0.64295400  0.41516200  1.0\n  O  O36  1  0.64469200  0.85991000  0.09262900  1.0\n  O  O37  1  0.21247900  0.86014300  0.09055200  1.0\n  O  O38  1  0.51600000  0.99016200  0.25018300  1.0\n  O  O39  1  0.64301500  0.29148000  0.08961700  1.0\n", "composition": {"Al": 10.0, "Ni": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al5(NiO4)3", "identifiers": {"materials_project_id": "mp-1260352"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.22951141449063, "energy_above_hull": 0.1301989290833312, "formation_energy_per_atom": -2.3832602985, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.3419336, "volume": 394.94826224014037}, "record_id": "mp-1260352", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.680744, "alpha": 89.2031857603401, "b": 5.697028030277717, "beta": 91.75302270254888, "c": 14.07997630047409, "gamma": 119.87218828467347, "matrix": [[5.680744, 0.0, 0.0], [-2.837501, -4.940113, 0.0], [-0.430724, 0.021594, -14.07337]], "pbc": [true, true, true], "volume": 394.94826224014037}, "properties": {}, "sites": [{"abc": [0.161139, 0.828859, 0.833783], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.7956291828350004, -4.076652410965001, -11.734136658710002]}, {"abc": [0.50075, 0.999469, 0.999245], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.4217605323489998, -4.915912103467001, -14.062744605650002]}, {"abc": [0.516914, 0.008439, 0.623265], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.6440552392170003, -0.028230829197000006, -8.77143895305]}, {"abc": [0.660089, 0.332371, 0.833932], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4474990545770003, -1.6239423703150002, -11.736233590840001]}, {"abc": [0.844444, 0.672694, 0.293537], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7618668578539993, -3.316845736444, -4.13105480969]}, {"abc": [0.998534, 0.999442, 0.49982], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.6212138851740003, -4.926563303866001, -7.0341517934]}, {"abc": [0.156442, 0.327132, 0.702231], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.341998169528, -1.600905069702, -9.882756688470002]}, {"abc": [0.833736, 0.16875, 0.167973], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.185062483382, -0.8300168597880001, -2.36394617901]}, {"abc": [0.342491, 0.672397, 0.168421], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.034866433397000046, -3.318080277787, -2.3702510487699997]}, {"abc": [0.483725, 0.989483, 0.377168], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.2221964202149999, -4.880013265787, -5.3080248161600005]}, {"abc": [0.174098, 0.327859, 0.964738], "label": "Ni", "properties": {"magmom": 2.06}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.35682988175900004, -1.598827955695, -13.57711482706]}, {"abc": [0.831525, 0.664551, 0.663207], "label": "Ni", "properties": {"magmom": 1.312}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.5523573556809995, -3.2686357423050003, -9.33355749759]}, {"abc": [0.660768, 0.829022, 0.830145], "label": "Ni", "properties": {"magmom": 1.489}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.0437397223899996, -4.077536208356, -11.68293773865]}, {"abc": [0.169171, 0.334109, 0.336419], "label": "Ni", "properties": {"magmom": 1.266}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.1319212157410001, -1.643271582431, -4.73454906203]}, {"abc": [0.999018, 0.499644, 0.498896], "label": "Ni", "properties": {"magmom": 2.1}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.042538679043999, -2.4575246595479996, -7.02114799952]}, {"abc": [0.341666, 0.168599, 0.167042], "label": "Ni", "properties": {"magmom": 1.356}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.390568249997, -0.829291006739, -2.35084387154]}, {"abc": [0.335288, 0.698971, 0.914625], "label": "O", "properties": {"magmom": 0.142}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.4725965556990002, -3.433245311473, -12.871856036250001]}, {"abc": [0.49487, 0.99788, 0.754409], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.3451977767160002, -4.913349252494, -10.61707698833]}, {"abc": [0.797726, 0.159748, 0.913675], "label": "O", "properties": {"magmom": 0.138}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.684850327696, -0.769443273574, -12.858486334750001]}, {"abc": [0.347837, 0.146084, 0.905512], "label": "O", "properties": {"magmom": 0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1714337039559999, -0.7021178413639999, -12.743605415440001]}, {"abc": [0.990054, 0.503088, 0.751423], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.873074696835999, -2.469085340682, -10.57505390551]}, {"abc": [0.697757, 0.355801, 0.585273], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.702102070254999, -1.745058760351, -8.236763480010001]}, {"abc": [0.498631, 0.486389, 0.750572], "label": "O", "properties": {"magmom": 0.038}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1291764134469995, -2.386608770189, -10.563077467640001]}, {"abc": [0.830537, 0.666555, 0.894094], "label": "O", "properties": {"magmom": -0.136}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4416098564169997, -3.273549954879, -12.58291567678]}, {"abc": [0.175407, 0.856717, 0.578669], "label": "O", "properties": {"magmom": 0.089}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6837397077650003, -4.219783010635, -8.143822944530001]}, {"abc": [0.85914, 0.681722, 0.420178], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7651867945660005, -3.358710390854, -5.91332045986]}, {"abc": [0.998707, 0.980264, 0.748169], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.569644373388, -4.826458968446, -10.52925915953]}, {"abc": [0.697707, 0.846437, 0.584856], "label": "O", "properties": {"magmom": -0.091}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3098175043269997, -4.168865046916999, -8.230894884720001]}, {"abc": [0.010956, 0.020868, 0.2483], "label": "O", "properties": {"magmom": -0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.103923508804, -0.09772848788400001, -3.494417771]}, {"abc": [0.302023, 0.152853, 0.415132], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1031874891909998, -0.746146731981, -5.842306234840001]}, {"abc": [0.82593, 0.1447, 0.421432], "label": "O", "properties": {"magmom": 0.088}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0997896204519995, -0.705733948492, -5.9309684658399995]}, {"abc": [0.150399, 0.352744, 0.101656], "label": "O", "properties": {"magmom": 0.156}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.19031891483199992, -1.740400060408, -1.43064250072]}, {"abc": [0.14263, 0.320785, 0.576719], "label": "O", "properties": {"magmom": 0.096}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.34838995612100004, -1.572260478619, -8.11637987303]}, {"abc": [0.500429, 0.505609, 0.246792], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3018437586590001, -2.4924363673689998, -3.4731951290400005]}, {"abc": [0.012107, 0.494435, 0.249581], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.441683565971, -2.437175319041, -3.51244575797]}, {"abc": [0.30169, 0.642954, 0.415162], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.28937919788200006, -3.167300405574, -5.84272843594]}, {"abc": [0.644692, 0.85991, 0.092629], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1824371925420003, -4.246052339204, -1.30360218973]}, {"abc": [0.212479, 0.860143, 0.090552], "label": "O", "properties": {"magmom": -0.103}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.272620737915, -4.247248236271, -1.27437180024]}, {"abc": [0.516, 0.990162, 0.250183], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.013918416346000231, -4.8861097166039995, -3.52091792671]}, {"abc": [0.643015, 0.29148, 0.089617], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7871286189719995, -1.4380089477420002, -1.26121319929]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al5(NiO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.67111780\n_cell_length_b   5.67111780\n_cell_length_c   13.86572625\n_cell_angle_alpha   88.73475388\n_cell_angle_beta   88.73475388\n_cell_angle_gamma   61.32763411\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(NiO4)3\n_chemical_formula_sum   'Al10 Ni6 O24'\n_cell_volume   391.13204669\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.32520200  0.32520200  0.70889000  1.0\n  Al  Al1  1  0.66626600  0.66626600  0.04723300  1.0\n  Al  Al2  1  0.99388900  0.99388900  0.37534600  1.0\n  Al  Al3  1  0.66071400  0.66071400  0.66106800  1.0\n  Al  Al4  1  0.33928600  0.33928600  0.33893200  1.0\n  Al  Al5  1  0.83822200  0.83822200  0.84116900  1.0\n  Al  Al6  1  0.16177800  0.16177800  0.15883100  1.0\n  Al  Al7  1  0.33373400  0.33373400  0.95276700  1.0\n  Al  Al8  1  0.67479800  0.67479800  0.29111000  1.0\n  Al  Al9  1  0.00611100  0.00611100  0.62465400  1.0\n  Ni  Ni10  1  0.33129900  0.83296000  0.83619900  1.0\n  Ni  Ni11  1  0.66870100  0.16704000  0.16380100  1.0\n  Ni  Ni12  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni13  1  0.83296000  0.33129900  0.83619900  1.0\n  Ni  Ni14  1  0.16704000  0.66870100  0.16380100  1.0\n  Ni  Ni15  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O16  1  0.50499600  0.50499600  0.74827600  1.0\n  O  O17  1  0.83633900  0.83633900  0.09261100  1.0\n  O  O18  1  0.17046500  0.17046500  0.41106800  1.0\n  O  O19  1  0.97299300  0.51693500  0.75352500  1.0\n  O  O20  1  0.33181700  0.83987300  0.09307100  1.0\n  O  O21  1  0.64930400  0.15715300  0.41029900  1.0\n  O  O22  1  0.67466400  0.67466400  0.91694800  1.0\n  O  O23  1  0.00872100  0.00872100  0.24515500  1.0\n  O  O24  1  0.32193500  0.32193500  0.57953300  1.0\n  O  O25  1  0.51693500  0.97299300  0.75352500  1.0\n  O  O26  1  0.83987300  0.33181700  0.09307100  1.0\n  O  O27  1  0.15715300  0.64930400  0.41029900  1.0\n  O  O28  1  0.16012700  0.66818300  0.90692900  1.0\n  O  O29  1  0.48306500  0.02700700  0.24647500  1.0\n  O  O30  1  0.84284700  0.35069600  0.58970100  1.0\n  O  O31  1  0.66818300  0.16012700  0.90692900  1.0\n  O  O32  1  0.02700700  0.48306500  0.24647500  1.0\n  O  O33  1  0.35069600  0.84284700  0.58970100  1.0\n  O  O34  1  0.99127900  0.99127900  0.75484500  1.0\n  O  O35  1  0.32533600  0.32533600  0.08305200  1.0\n  O  O36  1  0.67806500  0.67806500  0.42046700  1.0\n  O  O37  1  0.16366100  0.16366100  0.90738900  1.0\n  O  O38  1  0.49500400  0.49500400  0.25172400  1.0\n  O  O39  1  0.82953500  0.82953500  0.58893200  1.0\n", "composition": {"Al": 10.0, "Ni": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "Al5(NiO4)3", "identifiers": {"materials_project_id": "mp-1380716"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.27077811044491, "energy_above_hull": 0.09505894733333164, "formation_energy_per_atom": -2.4184002802499998, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 2.3909328, "volume": 391.13204668549116}, "record_id": "mp-1380716", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.67111780402788, "alpha": 88.7347538789329, "b": 5.67111780402788, "beta": 88.7347538789329, "c": 13.865726253125654, "gamma": 61.32763411345711, "matrix": [[2.892269, 4.878151, 0.0], [-2.892269, 4.878151, 0.0], [0.0, 0.355937, 13.861157]], "pbc": [true, true, true], "volume": 391.13204668549116}, "properties": {}, "sites": [{"abc": [0.325202, 0.325202, 0.70889], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.425089102934, 9.82603558573]}, {"abc": [0.666266, 0.666266, 0.047233], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.517104280653, 0.654704028581]}, {"abc": [0.993889, 0.993889, 0.375346], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.83028076768, 5.202729835322001]}, {"abc": [0.660714, 0.660714, 0.661068], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.681423880344, 9.163167335676]}, {"abc": [0.339286, 0.339286, 0.338932], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4308151196559997, 4.697989664324]}, {"abc": [0.838222, 0.838222, 0.841169], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.477350145396999, 11.659575572532999]}, {"abc": [0.161778, 0.161778, 0.158831], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.634888854603, 2.201581427467]}, {"abc": [0.333734, 0.333734, 0.952767], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.5951347193469996, 13.206452971419]}, {"abc": [0.674798, 0.674798, 0.29111], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.687149897066, 4.03512141427]}, {"abc": [0.006111, 0.006111, 0.624654], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.28195823232, 8.658427164678]}, {"abc": [0.331299, 0.83296, 0.836199], "label": "Ni", "properties": {"magmom": 1.318}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4509385588090002, 5.977065368571999, 11.590685622243]}, {"abc": [0.668701, 0.16704, 0.163801], "label": "Ni", "properties": {"magmom": 1.318}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.450938558809, 4.135173631428, 2.270471377757]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -1.26}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4461345, 2.617044, 6.9305785]}, {"abc": [0.83296, 0.331299, 0.836199], "label": "Ni", "properties": {"magmom": 1.324}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4509385588090002, 5.977065368571999, 11.590685622243]}, {"abc": [0.16704, 0.668701, 0.163801], "label": "Ni", "properties": {"magmom": 1.324}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.450938558809, 4.135173631428, 2.270471377757]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {"magmom": -1.276}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4461345, 2.617044, 6.9305785]}, {"abc": [0.504996, 0.504996, 0.748276], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.193232599404, 10.371971115332]}, {"abc": [0.836339, 0.836339, 0.092611], "label": "O", "properties": {"magmom": -0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.192539539885, 1.2836956109270001]}, {"abc": [0.170465, 0.170465, 0.411068], "label": "O", "properties": {"magmom": -0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.809422331146, 5.697878085676]}, {"abc": [0.972993, 0.516935, 0.753525], "label": "O", "properties": {"magmom": -0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.319042415602, 7.536301191053, 10.444728328425]}, {"abc": [0.331817, 0.839873, 0.093071], "label": "O", "properties": {"magmom": -0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.469434619064, 5.748808157716999, 1.2900717431470001]}, {"abc": [0.649304, 0.157153, 0.410299], "label": "O", "properties": {"magmom": 0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.423433080619, 4.08005961617, 5.687218855943001]}, {"abc": [0.674664, 0.674664, 0.916948], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.9086014528040005, 12.709960188836]}, {"abc": [0.008721, 0.008721, 0.245155], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.17234444497700002, 3.398131944335]}, {"abc": [0.321935, 0.321935, 0.579533], "label": "O", "properties": {"magmom": 0.16}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.347172321791, 8.032997899681]}, {"abc": [0.516935, 0.972993, 0.753525], "label": "O", "properties": {"magmom": -0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.319042415602, 7.536301191053, 10.444728328425]}, {"abc": [0.839873, 0.331817, 0.093071], "label": "O", "properties": {"magmom": -0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.469434619064, 5.748808157716999, 1.2900717431470001]}, {"abc": [0.157153, 0.649304, 0.410299], "label": "O", "properties": {"magmom": 0.084}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.423433080619, 4.08005961617, 5.687218855943001]}, {"abc": [0.160127, 0.668183, 0.906929], "label": "O", "properties": {"magmom": -0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4694346190640002, 4.363430842283, 12.571085256853]}, {"abc": [0.483065, 0.027007, 0.246475], "label": "O", "properties": {"magmom": -0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3190424156020002, 2.575937808947, 3.4164286715750003]}, {"abc": [0.842847, 0.350696, 0.589701], "label": "O", "properties": {"magmom": 0.084}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4234330806190003, 6.03217938383, 8.173938144057]}, {"abc": [0.668183, 0.160127, 0.906929], "label": "O", "properties": {"magmom": -0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4694346190640002, 4.363430842283, 12.571085256853]}, {"abc": [0.027007, 0.483065, 0.246475], "label": "O", "properties": {"magmom": -0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3190424156020002, 2.575937808947, 3.4164286715750003]}, {"abc": [0.350696, 0.842847, 0.589701], "label": "O", "properties": {"magmom": 0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4234330806190003, 6.03217938383, 8.173938144057]}, {"abc": [0.991279, 0.991279, 0.754845], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.939894555022999, 10.463025055665]}, {"abc": [0.325336, 0.325336, 0.083052], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.203637547196, 1.151196811164]}, {"abc": [0.678065, 0.678065, 0.420467], "label": "O", "properties": {"magmom": 0.16}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.765066678209, 5.828159100319]}, {"abc": [0.163661, 0.163661, 0.907389], "label": "O", "properties": {"magmom": -0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.919699460115, 12.577461389073001]}, {"abc": [0.495004, 0.495004, 0.251724], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.9190064005959995, 3.489185884668]}, {"abc": [0.829535, 0.829535, 0.588932], "label": "O", "properties": {"magmom": -0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.302816668854, 8.163278914324]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlNiO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.65786300\n_cell_length_b   3.65786300\n_cell_length_c   3.65786300\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   AlNiO3\n_chemical_formula_sum   'Al1 Ni1 O3'\n_cell_volume   48.94206694\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O3  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O4  1  0.50000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Ni": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "AlNiO3", "identifiers": {"materials_project_id": "mp-1183176"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.535351344571875, "energy_above_hull": 0.819704621333333, "formation_energy_per_atom": -1.386456107, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.9995203, "volume": 48.94206694176443}, "record_id": "mp-1183176", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.657863, "alpha": 90.0, "b": 3.657863, "beta": 90.0, "c": 3.657863, "gamma": 90.0, "matrix": [[3.657863, 0.0, 0.0], [0.0, 3.657863, 0.0], [0.0, 0.0, 3.657863]], "pbc": [true, true, true], "volume": 48.94206694176443}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 1.704}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.8289315, 1.8289315, 1.8289315]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.3}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8289315]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.468}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8289315, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.41}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8289315, 0.0, 0.0]}], "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_AlNiO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.41073838\n_cell_length_b   5.41073838\n_cell_length_c   11.02935700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000465\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNiO3\n_chemical_formula_sum   'Al6 Ni6 O18'\n_cell_volume   279.63651207\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.66666700  0.33333300  0.24383000  1.0\n  Al  Al1  1  0.33333300  0.66666700  0.74383000  1.0\n  Al  Al2  1  0.66666700  0.33333300  0.74383000  1.0\n  Al  Al3  1  0.33333300  0.66666700  0.24383000  1.0\n  Al  Al4  1  0.00000000  0.00000000  0.76494700  1.0\n  Al  Al5  1  0.00000000  0.00000000  0.26494700  1.0\n  Ni  Ni6  1  0.66713700  0.00000000  0.50105000  1.0\n  Ni  Ni7  1  0.66713700  0.66713700  0.00105000  1.0\n  Ni  Ni8  1  0.00000000  0.33286300  0.00105000  1.0\n  Ni  Ni9  1  0.00000000  0.66713700  0.50105000  1.0\n  Ni  Ni10  1  0.33286300  0.33286300  0.50105000  1.0\n  Ni  Ni11  1  0.33286300  0.00000000  0.00105000  1.0\n  O  O12  1  0.66666700  0.33333300  0.02143400  1.0\n  O  O13  1  0.33333300  0.66666700  0.52143400  1.0\n  O  O14  1  0.66666700  0.33333300  0.52143400  1.0\n  O  O15  1  0.33333300  0.66666700  0.02143400  1.0\n  O  O16  1  0.00000000  0.00000000  0.96638800  1.0\n  O  O17  1  0.00000000  0.00000000  0.46638800  1.0\n  O  O18  1  0.35935800  0.00000000  0.83064000  1.0\n  O  O19  1  0.35935800  0.35935800  0.33064000  1.0\n  O  O20  1  0.00000000  0.64064200  0.33064000  1.0\n  O  O21  1  0.00000000  0.35935800  0.83064000  1.0\n  O  O22  1  0.64064200  0.64064200  0.83064000  1.0\n  O  O23  1  0.64064200  0.00000000  0.33064000  1.0\n  O  O24  1  0.31216300  0.00000000  0.17268900  1.0\n  O  O25  1  0.31216300  0.31216300  0.67268900  1.0\n  O  O26  1  0.00000000  0.68783700  0.67268900  1.0\n  O  O27  1  0.00000000  0.31216300  0.17268900  1.0\n  O  O28  1  0.68783700  0.68783700  0.17268900  1.0\n  O  O29  1  0.68783700  0.00000000  0.67268900  1.0\n", "composition": {"Al": 6.0, "Ni": 6.0, "O": 18.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "AlNiO3", "identifiers": {"materials_project_id": "mp-1333178"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.762671386564334, "energy_above_hull": 0.3599883540000004, "formation_energy_per_atom": -1.8461723743333331, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.3655208, "volume": 279.6365120675449}, "record_id": "mp-1333178", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.4107383799930675, "alpha": 90.0, "b": 5.4107383799930675, "beta": 90.0, "c": 11.029357, "gamma": 120.00000464634157, "matrix": [[2.705369, -4.685837, 0.0], [2.705369, 4.685837, 0.0], [0.0, 0.0, 11.029357]], "pbc": [true, true, true], "volume": 279.6365120675449}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.24383], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.705369, -1.5619487905580003, 2.68928811731]}, {"abc": [0.333333, 0.666667, 0.74383], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.705369, 1.5619487905580003, 8.20396661731]}, {"abc": [0.666667, 0.333333, 0.74383], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.705369, -1.5619487905580003, 8.20396661731]}, {"abc": [0.333333, 0.666667, 0.24383], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.705369, 1.5619487905580003, 2.68928811731]}, {"abc": [0.0, 0.0, 0.764947], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 8.436873549079]}, {"abc": [0.0, 0.0, 0.264947], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.922195049079]}, {"abc": [0.667137, 0.0, 0.50105], "label": "Ni", "properties": {"magmom": 0.421}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.804851758553, -3.126095238669, 5.52625932485]}, {"abc": [0.667137, 0.667137, 0.00105], "label": "Ni", "properties": {"magmom": 0.421}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.609703517106, 0.0, 0.01158082485]}, {"abc": [0.0, 0.332863, 0.00105], "label": "Ni", "properties": {"magmom": 0.365}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.9005172414470001, 1.5597417613310003, 0.01158082485]}, {"abc": [0.0, 0.667137, 0.50105], "label": "Ni", "properties": {"magmom": 0.366}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.804851758553, 3.126095238669, 5.52625932485]}, {"abc": [0.332863, 0.332863, 0.50105], "label": "Ni", "properties": {"magmom": 0.422}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.8010344828940001, 0.0, 5.52625932485]}, {"abc": [0.332863, 0.0, 0.00105], "label": "Ni", "properties": {"magmom": 0.419}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.9005172414470001, -1.5597417613310003, 0.01158082485]}, {"abc": [0.666667, 0.333333, 0.021434], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.705369, -1.5619487905580003, 0.236403237938]}, {"abc": [0.333333, 0.666667, 0.521434], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.705369, 1.5619487905580003, 5.751081737937999]}, {"abc": [0.666667, 0.333333, 0.521434], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.705369, -1.5619487905580003, 5.751081737937999]}, {"abc": [0.333333, 0.666667, 0.021434], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.705369, 1.5619487905580003, 0.236403237938]}, {"abc": [0.0, 0.0, 0.966388], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 10.658638252515999]}, {"abc": [0.0, 0.0, 0.466388], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 5.1439597525159995]}, {"abc": [0.359358, 0.0, 0.83064], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9721959931020001, -1.683893012646, 9.16142509848]}, {"abc": [0.359358, 0.359358, 0.33064], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9443919862040002, 0.0, 3.6467465984799996]}, {"abc": [0.0, 0.640642, 0.33064], "label": "O", "properties": {"magmom": -0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7331730068980002, 3.0019439873540006, 3.6467465984799996]}, {"abc": [0.0, 0.359358, 0.83064], "label": "O", "properties": {"magmom": -0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9721959931020001, 1.683893012646, 9.16142509848]}, {"abc": [0.640642, 0.640642, 0.83064], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4663460137960005, 0.0, 9.16142509848]}, {"abc": [0.640642, 0.0, 0.33064], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7331730068980002, -3.0019439873540006, 3.6467465984799996]}, {"abc": [0.312163, 0.0, 0.172689], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8445161031470001, -1.4627449354310003, 1.904648630973]}, {"abc": [0.312163, 0.312163, 0.672689], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6890322062940002, 0.0, 7.419327130973]}, {"abc": [0.0, 0.687837, 0.672689], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8608528968530003, 3.223092064569, 7.419327130973]}, {"abc": [0.0, 0.312163, 0.172689], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8445161031470001, 1.4627449354310003, 1.904648630973]}, {"abc": [0.687837, 0.687837, 0.172689], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7217057937060005, 0.0, 1.904648630973]}, {"abc": [0.687837, 0.0, 0.672689], "label": "O", "properties": {"magmom": -0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8608528968530003, -3.223092064569, 7.419327130973]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2", "number": 185, "point_group": "6mm", "symbol": "P6_3cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlNiO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.56356300\n_cell_length_b   4.88114805\n_cell_length_c   8.00440309\n_cell_angle_alpha   89.98369008\n_cell_angle_beta   90.00054052\n_cell_angle_gamma   90.00336501\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNiO3\n_chemical_formula_sum   'Al4 Ni4 O12'\n_cell_volume   178.30148622\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.03195300  0.93292100  0.75011000  1.0\n  Al  Al1  1  0.53195200  0.56710000  0.24995000  1.0\n  Al  Al2  1  0.46801900  0.43289000  0.75005100  1.0\n  Al  Al3  1  0.96802900  0.06708500  0.24988600  1.0\n  Ni  Ni4  1  0.00008400  0.49984000  0.50005000  1.0\n  Ni  Ni5  1  0.50009200  0.00001800  0.49997200  1.0\n  Ni  Ni6  1  0.49999500  0.00007300  0.99999700  1.0\n  Ni  Ni7  1  0.00004800  0.50007100  0.99998300  1.0\n  O  O8  1  0.70341000  0.29166300  0.40320700  1.0\n  O  O9  1  0.20347700  0.20828400  0.59690500  1.0\n  O  O10  1  0.79661200  0.79166700  0.09679200  1.0\n  O  O11  1  0.29653600  0.70830900  0.90308400  1.0\n  O  O12  1  0.29656200  0.70829600  0.59679700  1.0\n  O  O13  1  0.79648400  0.79174400  0.40309200  1.0\n  O  O14  1  0.20335400  0.20835000  0.90321000  1.0\n  O  O15  1  0.70341900  0.29169600  0.09691200  1.0\n  O  O16  1  0.17179700  0.40369900  0.25007200  1.0\n  O  O17  1  0.67177100  0.09629700  0.75026900  1.0\n  O  O18  1  0.32821900  0.90369900  0.24973100  1.0\n  O  O19  1  0.82818800  0.59629900  0.74992800  1.0\n", "composition": {"Al": 4.0, "Ni": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "AlNiO3", "identifiers": {"materials_project_id": "mp-1376903"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.979643721663439, "energy_above_hull": 0.19308416283333418, "formation_energy_per_atom": -2.013076565499999, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.0001229, "volume": 178.30148622464873}, "record_id": "mp-1376903", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.563563002120821, "alpha": 89.98369007659764, "b": 4.8811480487610694, "beta": 90.00054051558257, "c": 8.004403085971182, "gamma": 90.00336501046363, "matrix": [[4.563563, -0.000139, 6e-06], [-0.000138, 4.881148, 0.000676], [-8.6e-05, 0.00117, 8.004403]], "pbc": [true, true, true], "volume": 178.3014862246487}, "properties": {}, "sites": [{"abc": [0.031953, 0.932921, 0.75011], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.145626275981, 4.554598660540999, 6.004813580644001]}, {"abc": [0.531952, 0.5671, 0.24995], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4274967094760003, 2.7683175309720003, 2.001087081162]}, {"abc": [0.468019, 0.43289, 0.750051], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.135709948491, 2.113812662749, 6.004005916307]}, {"abc": [0.968029, 0.067085, 0.249886], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.417630579401, 0.327609624169, 2.000239405692]}, {"abc": [8.4e-05, 0.49984, 0.50005], "label": "Ni", "properties": {"magmom": 1.181}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.000271357072, 2.4403780631439997, 4.002939612493999]}, {"abc": [0.500092, 1.8e-05, 0.499972], "label": "Ni", "properties": {"magmom": 1.181}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.28215834772, 0.0006033151160000001, 4.0019803894359995]}, {"abc": [0.499995, 7.3e-05, 0.999997], "label": "Ni", "properties": {"magmom": 1.181}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.2816726723690004, 0.001456820989, 8.004382036109]}, {"abc": [4.8e-05, 0.500071, 0.999983], "label": "Ni", "properties": {"magmom": 1.181}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.404268800000002e-05, 2.442090534946, 8.004604973433]}, {"abc": [0.70341, 0.291663, 0.403207], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2099809245340003, 1.4240242473239997, 3.2276327050689995]}, {"abc": [0.203477, 0.208284, 0.596905], "label": "O", "properties": {"magmom": -0.1}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9285000315290001, 1.0173351255789997, 4.778010193561]}, {"abc": [0.796612, 0.791667, 0.096792], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.635271474398, 3.8642463112879994, 0.77530212174]}, {"abc": [0.296536, 0.708309, 0.903084], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3530853059020003, 3.458376448507999, 7.229128874952]}, {"abc": [0.296562, 0.708296, 0.596797], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.353230301016, 3.45795463418, 4.777484284659]}, {"abc": [0.796484, 0.791744, 0.403092], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.634660985908, 3.864980548476, 3.2270508119240002]}, {"abc": [0.203354, 0.20835, 0.90321], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9279123619420001, 1.018015675294, 7.229798898354]}, {"abc": [0.703419, 0.291696, 0.096912], "label": "O", "properties": {"magmom": -0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2100483334170002, 1.4238269588069998, 0.775924110546]}, {"abc": [0.171797, 0.403699, 0.250072], "label": "O", "properties": {"magmom": 0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7839292160570001, 1.9707832709089996, 2.001950998322]}, {"abc": [0.671771, 0.096297, 0.750269], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.065591467953, 0.4708243475169999, 6.005524561804999]}, {"abc": [0.328219, 0.903699, 0.249731], "label": "O", "properties": {"magmom": 0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4977018969690001, 4.4113351292809995, 1.999560435431]}, {"abc": [0.828188, 0.596299, 0.749928], "label": "O", "properties": {"magmom": 0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7793413307740003, 2.9113859688800003, 6.003134000236]}], "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_AlNiO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.11061335\n_cell_length_b   3.11061335\n_cell_length_c   11.15390000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998627\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNiO3\n_chemical_formula_sum   'Al2 Ni2 O6'\n_cell_volume   93.46510596\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0\n  Ni  Ni2  1  0.66666700  0.33333300  0.75000000  1.0\n  Ni  Ni3  1  0.33333300  0.66666700  0.25000000  1.0\n  O  O4  1  0.33333300  0.66666700  0.42017400  1.0\n  O  O5  1  0.66666700  0.33333300  0.92017400  1.0\n  O  O6  1  0.66666700  0.33333300  0.57982600  1.0\n  O  O7  1  0.33333300  0.66666700  0.07982600  1.0\n  O  O8  1  0.00000000  0.00000000  0.25000000  1.0\n  O  O9  1  0.00000000  0.00000000  0.75000000  1.0\n", "composition": {"Al": 2.0, "Ni": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "AlNiO3", "identifiers": {"materials_project_id": "mp-1400395"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.749782645285943, "energy_above_hull": 0.3705159973333325, "formation_energy_per_atom": -1.8356447310000008, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.8454778, "volume": 93.4651059583781}, "record_id": "mp-1400395", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.110613354492808, "alpha": 90.0, "b": 3.110613354492808, "beta": 90.0, "c": 11.1539, "gamma": 119.99998627074193, "matrix": [[1.555307, -2.69387, 0.0], [1.555307, 2.69387, 0.0], [0.0, 0.0, 11.1539]], "pbc": [true, true, true], "volume": 93.4651059583781}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.57695]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Ni", "properties": {"magmom": -0.513}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.555307, -0.8979584625800001, 8.365425]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Ni", "properties": {"magmom": -0.513}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.555307, 0.8979584625800001, 2.788475]}, {"abc": [0.333333, 0.666667, 0.420174], "label": "O", "properties": {"magmom": 0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.555307, 0.8979584625800001, 4.6865787786]}, {"abc": [0.666667, 0.333333, 0.920174], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.555307, -0.8979584625800001, 10.263528778600001]}, {"abc": [0.666667, 0.333333, 0.579826], "label": "O", "properties": {"magmom": 0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.555307, -0.8979584625800001, 6.4673212214]}, {"abc": [0.333333, 0.666667, 0.079826], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.555307, 0.8979584625800001, 0.8903712213999999]}, {"abc": [0.0, 0.0, 0.25], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.788475]}, {"abc": [0.0, 0.0, 0.75], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.365425]}], "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_AlNiO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.65952400\n_cell_length_b   3.65952400\n_cell_length_c   3.65952400\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   AlNiO3\n_chemical_formula_sum   'Al1 Ni1 O3'\n_cell_volume   49.00876957\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Ni  Ni1  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, "Ni": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Ni", "O"], "formula": "AlNiO3", "identifiers": {"materials_project_id": "mp-1416557"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.52917857464988, "energy_above_hull": 1.3116746173333338, "formation_energy_per_atom": -0.8944861109999998, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.8946598, "volume": 49.00876957089664}, "record_id": "mp-1416557", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.659524, "alpha": 90.0, "b": 3.659524, "beta": 90.0, "c": 3.659524, "gamma": 90.0, "matrix": [[3.659524, 0.0, 0.0], [0.0, 3.659524, 0.0], [0.0, 0.0, 3.659524]], "pbc": [true, true, true], "volume": 49.00876957089664}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 1.166}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.829762, 1.829762, 1.829762]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.829762, 1.829762, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.089}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.829762, 0.0, 1.829762]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.13}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.829762, 1.829762]}], "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"}}}