raw/materials_project/materials_project-part-12.jsonl

{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.18664497\n_cell_length_b   9.18664550\n_cell_length_c   9.18664537\n_cell_angle_alpha   109.47122258\n_cell_angle_beta   109.47122375\n_cell_angle_gamma   109.47121308\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y16 O24'\n_cell_volume   596.82769092\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  Y  Y0  1  0.25000000  0.71745644  0.46745644  1.0\n  Y  Y1  1  0.03254356  0.75000000  0.78254356  1.0\n  Y  Y2  1  0.78254356  0.03254356  0.75000000  1.0\n  Y  Y3  1  0.46745644  0.25000000  0.71745644  1.0\n  Y  Y4  1  0.71745644  0.46745644  0.25000000  1.0\n  Y  Y5  1  0.75000000  0.78254356  0.03254356  1.0\n  Y  Y6  1  0.75000000  0.28254356  0.53254356  1.0\n  Y  Y7  1  0.96745644  0.25000000  0.21745644  1.0\n  Y  Y8  1  0.21745644  0.96745644  0.25000000  1.0\n  Y  Y9  1  0.53254356  0.75000000  0.28254356  1.0\n  Y  Y10  1  0.28254356  0.53254356  0.75000000  1.0\n  Y  Y11  1  0.25000000  0.21745644  0.96745644  1.0\n  Y  Y12  1  -0.00000000  0.50000000  -0.00000000  1.0\n  Y  Y13  1  0.50000000  -0.00000000  -0.00000000  1.0\n  Y  Y14  1  -0.00000000  -0.00000000  0.50000000  1.0\n  Y  Y15  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O16  1  0.03166182  0.48915020  0.76093209  1.0\n  O  O17  1  0.22822011  0.27072973  0.73906791  1.0\n  O  O18  1  0.27177989  0.01084980  0.04251062  1.0\n  O  O19  1  0.22927027  0.45748938  0.46833818  1.0\n  O  O20  1  0.45748938  0.46833818  0.22927027  1.0\n  O  O21  1  0.76093209  0.03166182  0.48915020  1.0\n  O  O22  1  0.27072973  0.73906791  0.22822011  1.0\n  O  O23  1  0.04251062  0.27177989  0.01084980  1.0\n  O  O24  1  0.48915020  0.76093209  0.03166182  1.0\n  O  O25  1  0.73906791  0.22822011  0.27072973  1.0\n  O  O26  1  0.01084980  0.04251062  0.27177989  1.0\n  O  O27  1  0.46833818  0.22927027  0.45748938  1.0\n  O  O28  1  0.96833818  0.51084980  0.23906791  1.0\n  O  O29  1  0.77177989  0.72926927  0.26093209  1.0\n  O  O30  1  0.72822011  0.98915020  0.95748938  1.0\n  O  O31  1  0.77073073  0.54251062  0.53166182  1.0\n  O  O32  1  0.53166182  0.77073073  0.54251062  1.0\n  O  O33  1  0.98915020  0.95748938  0.72822011  1.0\n  O  O34  1  0.26093209  0.77177989  0.72926927  1.0\n  O  O35  1  0.51084980  0.23906791  0.96833818  1.0\n  O  O36  1  0.95748938  0.72822011  0.98915020  1.0\n  O  O37  1  0.72926927  0.26093209  0.77177989  1.0\n  O  O38  1  0.23906791  0.96833818  0.51084980  1.0\n  O  O39  1  0.54251062  0.53166182  0.77073073  1.0\n", "composition": {"O": 24.0, "Y": 16.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-2652"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.097300000000001, "density": 5.026122839880902, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.953871922749999, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 596.8276909170065}, "record_id": "mp-2652", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.18664496684133, "alpha": 109.47122257802636, "b": 9.186645498602466, "beta": 109.4712237505925, "c": 9.18664537, "gamma": 109.47121307982988, "matrix": [[8.66125177, 1e-08, -3.06221546], [-4.33062537, 7.50086501, -3.06221546], [-0.0, -0.0, 9.18664537]], "pbc": [true, true, true], "volume": 596.8276909170065}, "properties": {}, "sites": [{"abc": [0.25, 0.71745644, 0.46745644], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-0.9417221184338826, 5.381543909495164, 1.3317964727581204]}, {"abc": [0.03254356, 0.75, 0.78254356], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.966101060847899, 5.625648757825436, 4.792633184741881]}, {"abc": [0.78254356, 0.03254356, 0.75], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [6.636872827585984, 0.2441048583302712, 4.394011647389125]}, {"abc": [0.46745644, 0.25, 0.71745644], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.9661015758478984, 1.8752162571745643, 4.394011680258121]}, {"abc": [0.71745644, 0.46745644, 0.25], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.189692142414016, 3.5063276616697285, -1.3317971973891245]}, {"abc": [0.75, 0.78254356, 0.03254356], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.1070358334338826, 5.869753615504836, -4.39401243775812]}, {"abc": [0.75, 0.28254356, 0.53254356], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.2723485184338825, 2.119321110504836, 1.7304179772418804]}, {"abc": [0.96745644, 0.25, 0.21745644], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [7.296727460847899, 1.8752162621745645, -1.7304187347418791]}, {"abc": [0.21745644, 0.96745644, 0.25], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.3062464275859837, 7.256760161669729, -1.3317971973891245]}, {"abc": [0.53254356, 0.75, 0.28254356], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.3645248241521015, 5.625648762825436, -1.33179723025812]}, {"abc": [0.28254356, 0.53254356, 0.75], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.1409342575859842, 3.9945373583302715, 4.394011647389125]}, {"abc": [0.25, 0.21745644, 0.96745644], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.2235905665661173, 1.6311114044951645, 7.456226887758121]}, {"abc": [-0.0, 0.5, -0.0], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.165312685, 3.750432505, -1.53110773]}, {"abc": [0.5, -0.0, -0.0], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.330625885, 5e-09, -1.53110773]}, {"abc": [-0.0, -0.0, 0.5], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.0, 0.0, 4.593322685]}, {"abc": [0.5, 0.5, 0.5], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.1653132, 3.75043251, 1.5311072250000004]}, {"abc": [0.03166182, 0.4891502, 0.76093209], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8440952713441523, 3.66904962013112, 5.395574642085094]}, {"abc": [0.22822011, 0.27072973, 0.73906791], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8042427945358446, 2.0307071612059486, 5.261662879704551]}, {"abc": [0.27177989, 0.0108498, 0.04251062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3069676341734797, 0.0813828879032969, -0.4749430157741781]}, {"abc": [0.22927027, 0.45748938, 0.46833818], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.004552416312307184, 3.431566085181297, 2.199450755357038]}, {"abc": [0.45748938, 0.46833818, 0.22927027], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.934233498233576, 3.5129414717839755, -0.7288588031519274]}, {"abc": [0.76093209, 0.03166182, 0.4891502], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.453508930409925, 0.2374910454002391, 2.0665560953607254]}, {"abc": [0.27072973, 0.73906791, 0.22822011], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8557678880447548, 5.543648628840127, -0.9956407278071238]}, {"abc": [0.04251062, 0.27177989, 0.0108498], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.808781703971012, 2.0385842677477553, -0.8627519937178586]}, {"abc": [0.4891502, 0.76093209, 0.03166182], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.941341221744731, 5.707648893758673, -3.5371554026014294]}, {"abc": [0.73906791, 0.22822011, 0.27072973], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.41291744532751, 1.7118482450680303, -0.4749463084909391]}, {"abc": [0.0108498, 0.04251062, 0.27177989], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.09012472001228339, 0.3188664222199042, 2.3333443650515164]}, {"abc": [0.46833818, 0.22927027, 0.45748938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0635112426348288, 1.7197253507596346, 2.0665653139845337]}, {"abc": [0.96833818, 0.5108498, 0.23906791], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.1747216713441535, 3.83181539986888, -2.333360192085095]}, {"abc": [0.77177989, 0.72926927, 0.26093209], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.526387936089525, 5.470150357929041, -2.19944536748909]}, {"abc": [0.72822011, 0.9891502, 0.95748938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0236587658265206, 7.419482132096704, 3.537157465774178]}, {"abc": [0.77073073, 0.54251062, 0.53166182], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.326082644939463, 4.069298934818715, 0.8627606324275021]}, {"abc": [0.53166182, 0.77073073, 0.54251062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2671108267398012, 5.781147170105376, 0.9956460738000068]}, {"abc": [0.9891502, 0.95748938, 0.72822011], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.420751120012283, 7.181998597780095, 0.7288700849484853]}, {"abc": [0.26093209, 0.77177989, 0.72926927], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.0822910453275099, 5.78901677493197, 3.5371515718455693]}, {"abc": [0.5108498, 0.23906791, 0.96833818], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3892851782552693, 1.793216126241327, 6.5993698526014315]}, {"abc": [0.95748938, 0.72822011, 0.9891502], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.139408103971011, 5.462280752252244, 3.92496644371786]}, {"abc": [0.72926927, 0.26093209, 0.77177989], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.186385626792984, 1.9572163911598637, 4.057858240022584]}, {"abc": [0.23906791, 0.96833818, 0.5108498], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.122882530409926, 7.263373974599761, 0.9956583546392754]}, {"abc": [0.54251062, 0.53166182, 0.77073073], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3963929017664243, 3.987923548216024, 3.7910824397972984]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 2b 2c 3", "number": 206, "point_group": "m-3", "symbol": "Ia-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.65569366\n_cell_length_b   3.65569412\n_cell_length_c   5.84110698\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999583\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y2 O3'\n_cell_volume   67.60292019\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  Y  Y0  1  0.66666700  0.33333300  0.75092734  1.0\n  Y  Y1  1  0.33333300  0.66666700  0.24907266  1.0\n  O  O2  1  0.66666700  0.33333300  0.35326445  1.0\n  O  O3  1  0.33333300  0.66666700  0.64673555  1.0\n  O  O4  1  0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"O": 3.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-13061"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.097099999999999, "density": 5.546597100488476, "energy_above_hull": 0.05723404625000228, "formation_energy_per_atom": -3.8966378764999967, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 67.60292018792852}, "record_id": "mp-13061", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.65569366, "alpha": 90.0, "b": 3.6556941207136493, "beta": 90.0, "c": 5.84110698, "gamma": 119.99999583108323, "matrix": [[3.65569366, -0.0, -0.0], [-1.82784683, 3.16592411, 0.0], [-0.0, 0.0, 5.84110698]], "pbc": [true, true, true], "volume": 67.60292018792852}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75092734], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.82784865784683, 1.05530698135863, 4.386246927146834]}, {"abc": [0.333333, 0.666667, 0.24907266], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-1.8278468301158313e-06, 2.11061712864137, 1.4548600528531668]}, {"abc": [0.666667, 0.333333, 0.35326445], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.82784865784683, 1.05530698135863, 2.0634554446808613]}, {"abc": [0.333333, 0.666667, 0.64673555], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8278468301158313e-06, 2.11061712864137, 3.7776515353191393]}, {"abc": [0.0, 0.0, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.48820241\n_cell_length_b   7.18400937\n_cell_length_c   8.61355822\n_cell_angle_alpha   99.84157958\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   104.05040851\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y6 O9'\n_cell_volume   206.11596912\n_cell_formula_units_Z   3\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  Y  Y0  1  0.63532716  0.27065333  0.48719576  1.0\n  Y  Y1  1  0.36467284  0.72934667  0.51280424  1.0\n  Y  Y2  1  0.03316718  0.06633636  0.81319817  1.0\n  Y  Y3  1  0.69055451  0.38111003  0.13726837  1.0\n  Y  Y4  1  0.30944549  0.61888997  0.86273163  1.0\n  Y  Y5  1  0.96683282  0.93366364  0.18680183  1.0\n  O  O6  1  0.12755455  0.25510810  0.28226511  1.0\n  O  O7  1  0.82538430  0.65076760  0.03009814  1.0\n  O  O8  1  0.79339108  0.58678217  0.37664769  1.0\n  O  O9  1  0.47094706  0.94189413  0.34315326  1.0\n  O  O10  1  0.52905294  0.05810587  0.65684674  1.0\n  O  O11  1  0.50000000  -0.00000000  -0.00000000  1.0\n  O  O12  1  0.17461570  0.34923240  0.96990186  1.0\n  O  O13  1  0.20660892  0.41321783  0.62335231  1.0\n  O  O14  1  0.87244545  0.74489190  0.71773489  1.0\n", "composition": {"O": 9.0, "Y": 6.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-558573"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.9557, "density": 5.457599855446447, "energy_above_hull": 0.03422779625000061, "formation_energy_per_atom": -3.9196441264999975, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 206.11596912407475}, "record_id": "mp-558573", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.48820241, "alpha": 99.84157957836815, "b": 7.1840093736602695, "beta": 90.0, "c": 8.613558220244323, "gamma": 104.05040851363141, "matrix": [[3.48820241, 0.0, 0.0], [-1.7441012, 6.85836408, -1.23731315], [0.0, 0.01179097, 8.61355015]], "pbc": [true, true, true], "volume": 206.11596912407475}, "properties": {}, "sites": [{"abc": [0.63532716, 0.27065333, 0.48719576], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.7441029330134594, 1.8619835871946737, 3.861602187327074]}, {"abc": [0.36467284, 0.72934667, 0.51280424], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-1.7230134596868396e-06, 5.008171462805326, 3.5146348126729263]}, {"abc": [0.03316718, 0.06633636, 0.81319817], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-3.48787072820822e-06, 0.4645473038484737, 6.9224443686320924]}, {"abc": [0.69055451, 0.38111003, 0.13726837], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.744099445363333, 2.6154098675123416, 0.7108155372878611]}, {"abc": [0.30944549, 0.61888997, 0.86273163], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.7646366667900537e-06, 4.2547451824876585, 6.665421462712139]}, {"abc": [0.96683282, 0.93366364, 0.18680183], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.7441046978707282, 6.405607746151527, 0.4537926313679086]}, {"abc": [0.12755455, 0.2551081, 0.28226511], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7453767454100877e-06, 1.7529524090011048, 2.115656073778751]}, {"abc": [0.8253843, 0.6507676, 0.03009814], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7441029523550429, 4.463556018533604, -0.5459514707622191]}, {"abc": [0.79339108, 0.58678217, 0.37664769], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.744101190492899, 4.028806799125813, 2.5182404715701177]}, {"abc": [0.47094706, 0.94189413, 0.34315326], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2731541376709288e-08, 6.463898978148913, 1.7903498211891795]}, {"abc": [0.52905294, 0.05810587, 0.65684674], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7441012227315413, 0.40625607185108736, 5.58588717881082]}, {"abc": [0.5, -0.0, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.744101205, 0.0, 0.0]}, {"abc": [0.1746157, 0.3492324, 0.96990186], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.7423550429107593e-06, 2.4065990314663965, 7.922188470762219]}, {"abc": [0.20660892, 0.41321783, 0.62335231], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9507101156612805e-08, 2.841348250874187, 4.857996528429882]}, {"abc": [0.87244545, 0.7448919, 0.71773489], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7440994646232544, 5.1172026409988955, 5.260580926221248]}], "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_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.29271500\n_cell_length_b   5.29271500\n_cell_length_c   5.29271500\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   Y2O3\n_chemical_formula_sum   'Y4 O6'\n_cell_volume   148.26393650\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  Y  Y0  1  0.25000000  0.25000000  0.75000000  1.0\n  Y  Y1  1  0.75000000  0.25000000  0.25000000  1.0\n  Y  Y2  1  0.25000000  0.75000000  0.25000000  1.0\n  Y  Y3  1  0.75000000  0.75000000  0.75000000  1.0\n  O  O4  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O5  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O6  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O7  1  0.00000000  0.50000000  0.50000000  1.0\n  O  O8  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O9  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"O": 6.0, "Y": 4.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-673247"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.058089916685904, "energy_above_hull": 0.49287367974999974, "formation_energy_per_atom": -3.4609982429999997, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001184, "volume": 148.26393649585364}, "record_id": "mp-673247", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.292715, "alpha": 90.0, "b": 5.292715, "beta": 90.0, "c": 5.292715, "gamma": 90.0, "matrix": [[5.292715, 0.0, 0.0], [0.0, 5.292715, 0.0], [0.0, 0.0, 5.292715]], "pbc": [true, true, true], "volume": 148.26393649585364}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.75], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.32317875, 1.32317875, 3.96953625]}, {"abc": [0.75, 0.25, 0.25], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.96953625, 1.32317875, 1.32317875]}, {"abc": [0.25, 0.75, 0.25], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.32317875, 3.96953625, 1.32317875]}, {"abc": [0.75, 0.75, 0.75], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.96953625, 3.96953625, 3.96953625]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6463575, 0.0, 2.6463575]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6463575, 2.6463575, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.6463575, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.6463575, 2.6463575]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6463575, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.6463575]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "P 4n 2 3 -1n", "number": 224, "point_group": "m-3m", "symbol": "Pn-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78225934\n_cell_length_b   6.03196199\n_cell_length_c   5.78225836\n_cell_angle_alpha   118.63978926\n_cell_angle_beta   60.00001186\n_cell_angle_gamma   118.63978868\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y4 O6'\n_cell_volume   145.46822333\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  Y  Y0  1  0.14169881  0.42509542  0.14169881  1.0\n  Y  Y1  1  0.35830119  0.07490458  0.35830119  1.0\n  Y  Y2  1  0.64169781  0.92509442  0.64169781  1.0\n  Y  Y3  1  0.85830219  0.57490558  0.85830219  1.0\n  O  O4  1  0.25000000  0.75000000  0.54282692  1.0\n  O  O5  1  0.04282692  0.25000000  0.75000000  1.0\n  O  O6  1  0.45717308  0.25000000  0.04282692  1.0\n  O  O7  1  0.54282692  0.75000000  0.95717308  1.0\n  O  O8  1  0.95717308  0.75000000  0.25000000  1.0\n  O  O9  1  0.75000000  0.25000000  0.45717308  1.0\n", "composition": {"O": 6.0, "Y": 4.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-754759"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.4436, "density": 5.155299934306073, "energy_above_hull": 0.049441107250000726, "formation_energy_per_atom": -3.9044308154999974, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 145.46822333408633}, "record_id": "mp-754759", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.78225934, "alpha": 118.63978925900817, "b": 6.031961986827999, "beta": 60.00001185602709, "c": 5.782258355084801, "gamma": 118.63978867631468, "matrix": [[5.78225934, 1e-08, 1e-08], [-2.89112815, 1.66919407, 5.02391626], [2.89112815, -5.00758322, 1e-08]], "pbc": [true, true, true], "volume": 145.46822333408633}, "properties": {}, "sites": [{"abc": [0.14169881, 0.42509542, 0.14169881], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.3508038140284135e-06, -1.8275848207016665e-06, 2.1356437954235057]}, {"abc": [0.35830119, 0.07490458, 0.35830119], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.891126319196186, -1.6691927424151791, 0.37631434457649454]}, {"abc": [0.64169781, 0.92509442, 0.64169781], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.891127238544475, -1.6691930591956807, 4.647596911507225]}, {"abc": [0.85830219, 0.57490558, 0.85830219], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.782261771455525, -3.3383906508043193, 2.8882775084927745]}, {"abc": [0.25, 0.75, 0.54282692], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8466009114897981, -1.4663554209562821, 3.7679372029282696]}, {"abc": [0.04282692, 0.25, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6932004331734327, -3.3383888970717304, 1.2559790729282692]}, {"abc": [0.45717308, 0.25, 0.04282692], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0445293883163655, 0.20283915611544848, 1.25597907]}, {"abc": [0.54282692, 0.75, 0.95717308], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.737729951683635, -3.541228296115448, 3.7679372100000004]}, {"abc": [0.95717308, 0.75, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.089058906826567, -2.429282690563639e-07, 3.767937207071731]}, {"abc": [0.75, 0.25, 0.45717308], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9356584285102025, -1.8720337190437175, 1.2559790770717307]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77216498\n_cell_length_b   5.94577027\n_cell_length_c   16.65857523\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   Y2O3\n_chemical_formula_sum   'Y16 O24'\n_cell_volume   571.72175102\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  Y  Y0  1  0.00245417  0.20823384  0.07049551  1.0\n  Y  Y1  1  0.99464806  0.76177188  0.18248490  1.0\n  Y  Y2  1  0.00245417  0.29176616  0.57049551  1.0\n  Y  Y3  1  0.99464806  0.73822812  0.68248490  1.0\n  Y  Y4  1  0.50535194  0.26177188  0.18248490  1.0\n  Y  Y5  1  0.50535194  0.23822812  0.68248490  1.0\n  Y  Y6  1  0.49754583  0.70823384  0.07049551  1.0\n  Y  Y7  1  0.49754583  0.79176616  0.57049551  1.0\n  Y  Y8  1  0.50245417  0.20823384  0.42950449  1.0\n  Y  Y9  1  0.50245417  0.29176616  0.92950449  1.0\n  Y  Y10  1  0.49464806  0.76177188  0.31751510  1.0\n  Y  Y11  1  0.49464806  0.73822812  0.81751510  1.0\n  Y  Y12  1  0.99754583  0.70823384  0.42950449  1.0\n  Y  Y13  1  0.00535194  0.26177188  0.31751510  1.0\n  Y  Y14  1  0.00535194  0.23822812  0.81751510  1.0\n  Y  Y15  1  0.99754583  0.79176616  0.92950449  1.0\n  O  O16  1  0.14542808  0.12482434  0.20055888  1.0\n  O  O17  1  0.14542808  0.37517566  0.70055888  1.0\n  O  O18  1  0.14195223  0.84251190  0.05278998  1.0\n  O  O19  1  0.14195223  0.65748810  0.55278998  1.0\n  O  O20  1  0.20695479  0.98196048  0.37501898  1.0\n  O  O21  1  0.20695479  0.51803952  0.87501898  1.0\n  O  O22  1  0.29304521  0.48196048  0.37501898  1.0\n  O  O23  1  0.29304521  0.01803952  0.87501898  1.0\n  O  O24  1  0.35804777  0.15748810  0.55278998  1.0\n  O  O25  1  0.35804777  0.34251190  0.05278998  1.0\n  O  O26  1  0.35457192  0.62482434  0.20055888  1.0\n  O  O27  1  0.35457192  0.87517566  0.70055888  1.0\n  O  O28  1  0.64542808  0.37517566  0.79944112  1.0\n  O  O29  1  0.64542808  0.12482434  0.29944112  1.0\n  O  O30  1  0.64195223  0.84251190  0.44721002  1.0\n  O  O31  1  0.64195223  0.65748810  0.94721002  1.0\n  O  O32  1  0.70695479  0.98196048  0.12498102  1.0\n  O  O33  1  0.70695479  0.51803952  0.62498102  1.0\n  O  O34  1  0.79304521  0.48196048  0.12498102  1.0\n  O  O35  1  0.79304521  0.01803952  0.62498102  1.0\n  O  O36  1  0.85804777  0.34251190  0.44721002  1.0\n  O  O37  1  0.85804777  0.15748810  0.94721002  1.0\n  O  O38  1  0.85457192  0.87517566  0.79944112  1.0\n  O  O39  1  0.85457192  0.62482434  0.29944112  1.0\n", "composition": {"O": 24.0, "Y": 16.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-775906"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.3921, "density": 5.246834292086594, "energy_above_hull": 0.058289611500001115, "formation_energy_per_atom": -3.895582311249998, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 571.7217510214897}, "record_id": "mp-775906", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.77216498, "alpha": 90.0, "b": 5.94577027, "beta": 90.0, "c": 16.65857523, "gamma": 90.0, "matrix": [[5.77216498, 0.0, 0.0], [0.0, 5.94577027, 0.0], [0.0, 0.0, 16.65857523]], "pbc": [true, true, true], "volume": 571.7217510214897}, "properties": {}, "sites": [{"abc": [0.00245417, 0.20823384, 0.07049551], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.0141658741289666, 1.2381105750799368, 1.1743547567122172]}, {"abc": [0.99464806, 0.76177188, 0.1824849], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.741272699356939, 4.5293205966260075, 3.0399384349890273]}, {"abc": [0.00245417, 0.29176616, 0.57049551], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.0141658741289666, 1.734774559920063, 9.503642371712218]}, {"abc": [0.99464806, 0.73822812, 0.6824849], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.741272699356939, 4.3893348083739925, 11.369226049989026]}, {"abc": [0.50535194, 0.26177188, 0.1824849], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.9169747706430615, 1.5564354616260077, 3.0399384349890273]}, {"abc": [0.50535194, 0.23822812, 0.6824849], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.9169747706430615, 1.4164496733739922, 11.369226049989026]}, {"abc": [0.49754583, 0.70823384, 0.07049551], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.871916615871034, 4.210995710079937, 1.1743547567122172]}, {"abc": [0.49754583, 0.79176616, 0.57049551], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.871916615871034, 4.707659694920063, 9.503642371712218]}, {"abc": [0.50245417, 0.20823384, 0.42950449], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.900248364128967, 1.2381105750799368, 7.154932858287783]}, {"abc": [0.50245417, 0.29176616, 0.92950449], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.900248364128967, 1.734774559920063, 15.484220473287783]}, {"abc": [0.49464806, 0.76177188, 0.3175151], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.855190209356939, 4.5293205966260075, 5.289349180010973]}, {"abc": [0.49464806, 0.73822812, 0.8175151], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.855190209356939, 4.3893348083739925, 13.618636795010975]}, {"abc": [0.99754583, 0.70823384, 0.42950449], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.757999105871034, 4.210995710079937, 7.154932858287783]}, {"abc": [0.00535194, 0.26177188, 0.3175151], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.030892280643061203, 1.5564354616260077, 5.289349180010973]}, {"abc": [0.00535194, 0.23822812, 0.8175151], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.030892280643061203, 1.4164496733739922, 13.618636795010975]}, {"abc": [0.99754583, 0.79176616, 0.92950449], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [5.757999105871034, 4.707659694920063, 15.484220473287783]}, {"abc": [0.14542808, 0.12482434, 0.20055888], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8394348704846384, 0.7421768497443718, 3.3410251905245425]}, {"abc": [0.14542808, 0.37517566, 0.70055888], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8394348704846384, 2.2307082852556284, 11.670312805524542]}, {"abc": [0.14195223, 0.8425119, 0.05278998], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8193716908389055, 5.009382207141212, 0.8794058532201954]}, {"abc": [0.14195223, 0.6574881, 0.55278998], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8193716908389055, 3.909273197858787, 9.208693468220195]}, {"abc": [0.20695479, 0.98196048, 0.37501898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1945771912812542, 5.838511428298929, 6.247281891007866]}, {"abc": [0.20695479, 0.51803952, 0.87501898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1945771912812542, 3.08014397670107, 14.576569506007866]}, {"abc": [0.29304521, 0.48196048, 0.37501898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.691505298718746, 2.86562629329893, 6.247281891007866]}, {"abc": [0.29304521, 0.01803952, 0.87501898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.691505298718746, 0.10725884170107039, 14.576569506007866]}, {"abc": [0.35804777, 0.1574881, 0.55278998], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0667107991610947, 0.936388062858787, 9.208693468220195]}, {"abc": [0.35804777, 0.3425119, 0.05278998], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0667107991610947, 2.036497072141213, 0.8794058532201954]}, {"abc": [0.35457192, 0.62482434, 0.20055888], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.046647619515362, 3.7150619847443713, 3.3410251905245425]}, {"abc": [0.35457192, 0.87517566, 0.70055888], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.046647619515362, 5.203593420255628, 11.670312805524542]}, {"abc": [0.64542808, 0.37517566, 0.79944112], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7255173604846386, 2.2307082852556284, 13.317550039475458]}, {"abc": [0.64542808, 0.12482434, 0.29944112], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7255173604846386, 0.7421768497443718, 4.988262424475458]}, {"abc": [0.64195223, 0.8425119, 0.44721002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7054541808389057, 5.009382207141212, 7.449881761779804]}, {"abc": [0.64195223, 0.6574881, 0.94721002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7054541808389057, 3.909273197858787, 15.779169376779805]}, {"abc": [0.70695479, 0.98196048, 0.12498102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.080659681281254, 5.838511428298929, 2.082005723992135]}, {"abc": [0.70695479, 0.51803952, 0.62498102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.080659681281254, 3.08014397670107, 10.411293338992134]}, {"abc": [0.79304521, 0.48196048, 0.12498102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.577587788718746, 2.86562629329893, 2.082005723992135]}, {"abc": [0.79304521, 0.01803952, 0.62498102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.577587788718746, 0.10725884170107039, 10.411293338992134]}, {"abc": [0.85804777, 0.3425119, 0.44721002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.952793289161095, 2.036497072141213, 7.449881761779804]}, {"abc": [0.85804777, 0.1574881, 0.94721002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.952793289161095, 0.936388062858787, 15.779169376779805]}, {"abc": [0.85457192, 0.87517566, 0.79944112], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.932730109515362, 5.203593420255628, 13.317550039475458]}, {"abc": [0.85457192, 0.62482434, 0.29944112], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.932730109515362, 3.7150619847443713, 4.988262424475458]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   14.32113535\n_cell_length_b   3.47081529\n_cell_length_c   8.53851731\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   98.75476689\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y12 O18'\n_cell_volume   419.47074361\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  Y  Y0  1  0.00805307  0.25000000  0.18320687  1.0\n  Y  Y1  1  0.11605394  0.25000000  0.54429683  1.0\n  Y  Y2  1  0.21920535  0.75000000  0.17875134  1.0\n  Y  Y3  1  0.28471563  0.75000000  0.81833449  1.0\n  Y  Y4  1  0.39245776  0.25000000  0.49445825  1.0\n  Y  Y5  1  0.43658312  0.25000000  0.13189010  1.0\n  Y  Y6  1  0.56341688  0.75000000  0.86810990  1.0\n  Y  Y7  1  0.60754224  0.75000000  0.50554175  1.0\n  Y  Y8  1  0.71528437  0.25000000  0.18166551  1.0\n  Y  Y9  1  0.78079465  0.25000000  0.82124866  1.0\n  Y  Y10  1  0.88394606  0.75000000  0.45570317  1.0\n  Y  Y11  1  0.99194693  0.75000000  0.81679313  1.0\n  O  O12  1  0.03143836  0.75000000  0.37961701  1.0\n  O  O13  1  0.13077990  0.75000000  0.71738609  1.0\n  O  O14  1  0.07099444  0.75000000  0.06243274  1.0\n  O  O15  1  0.18506675  0.25000000  0.31869678  1.0\n  O  O16  1  0.28326099  0.25000000  0.65359035  1.0\n  O  O17  1  0.27146017  0.25000000  0.01317571  1.0\n  O  O18  1  0.42653278  0.75000000  0.96763174  1.0\n  O  O19  1  0.37120353  0.75000000  0.29786118  1.0\n  O  O20  1  0.46417253  0.75000000  0.62657476  1.0\n  O  O21  1  0.53582747  0.25000000  0.37342524  1.0\n  O  O22  1  0.62879647  0.25000000  0.70213882  1.0\n  O  O23  1  0.57346722  0.25000000  0.03236826  1.0\n  O  O24  1  0.72853983  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"occu": 1.0}], "xyz": [0.9374320442573759, 2.6031114674999998, 0.5235745951920968]}, {"abc": [0.18506675, 0.25, 0.31869678], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2456400724541834, 0.8677038225, 2.6816027238274294]}, {"abc": [0.28326099, 0.25, 0.65359035], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2266067602979307, 0.8677038225, 5.5043444318641015]}, {"abc": [0.27146017, 0.25, 0.01317571], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8708620524919137, 0.8677038225, 0.0975617550046172]}, {"abc": [0.42653278, 0.75, 0.96763174], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.879611091450063, 2.6031114674999998, 8.148746572442617]}, {"abc": [0.37120353, 0.75, 0.29786118], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.937772464375032, 2.6031114674999998, 2.496290379936118]}, {"abc": [0.46417253, 0.75, 0.62657476], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.8517561469340125, 2.6031114674999998, 5.267114465672524]}, {"abc": [0.53582747, 0.25, 0.37342524], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.199401623065988, 0.8677038225, 3.126018854327477]}, {"abc": [0.62879647, 0.25, 0.70213882], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.11338530562497, 0.8677038225, 5.896842940063883]}, {"abc": [0.57346722, 0.25, 0.03236826], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.171546678549937, 0.8677038225, 0.24438674755738324]}, {"abc": [0.72853983, 0.75, 0.98682429], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.180295717508086, 2.6031114674999998, 8.295571564995383]}, {"abc": [0.71673901, 0.75, 0.34640965], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.82455100970207, 2.6031114674999998, 2.888788888135898]}, {"abc": [0.81493325, 0.75, 0.68130322], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.805517697545818, 2.6031114674999998, 5.711530596172571]}, {"abc": [0.92900556, 0.25, 0.93756726], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.113725725742624, 0.8677038225, 7.869558724807903]}, {"abc": [0.8692201, 0.25, 0.28261391], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.089253298512912, 0.8677038225, 2.342437194191921]}, {"abc": [0.96856164, 0.25, 0.62038299], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.08299894512585, 0.8677038225, 5.189400584282627]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.42010700\n_cell_length_b   9.20334600\n_cell_length_c   9.35969418\n_cell_angle_alpha   73.41405737\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y8 O12'\n_cell_volume   282.35180668\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  Y  Y0  1  0.25000000  0.81970800  0.01180900  1.0\n  Y  Y1  1  0.25000000  0.45145300  0.18400100  1.0\n  Y  Y2  1  0.25000000  0.06086400  0.32908900  1.0\n  Y  Y3  1  0.75000000  0.66585800  0.41301500  1.0\n  Y  Y4  1  0.25000000  0.33414200  0.58698500  1.0\n  Y  Y5  1  0.75000000  0.93913600  0.67091100  1.0\n  Y  Y6  1  0.75000000  0.54854700  0.81599900  1.0\n  Y  Y7  1  0.75000000  0.18029200  0.98819100  1.0\n  O  O8  1  0.25000000  0.03624800  0.10051100  1.0\n  O  O9  1  0.75000000  0.60567000  0.04551700  1.0\n  O  O10  1  0.75000000  0.23555500  0.22188800  1.0\n  O  O11  1  0.25000000  0.68999100  0.25483800  1.0\n  O  O12  1  0.75000000  0.42102100  0.40391400  1.0\n  O  O13  1  0.25000000  0.09454500  0.56713200  1.0\n  O  O14  1  0.75000000  0.90545500  0.43286800  1.0\n  O  O15  1  0.25000000  0.57897900  0.59608600  1.0\n  O  O16  1  0.75000000  0.31000900  0.74516200  1.0\n  O  O17  1  0.25000000  0.76444500  0.77811200  1.0\n  O  O18  1  0.25000000  0.39433000  0.95448300  1.0\n  O  O19  1  0.75000000  0.96375200  0.89948900  1.0\n", "composition": {"O": 12.0, "Y": 8.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-777514"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8013999999999997, "density": 5.3120419593213555, "energy_above_hull": 0.09022631724999819, "formation_energy_per_atom": -3.8636456055000004, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.59e-05, "volume": 282.35180668401375}, "record_id": "mp-777514", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.420107, "alpha": 73.41405736702167, "b": 9.203346, "beta": 90.0, "c": 9.359694179227706, "gamma": 90.0, "matrix": [[3.420107, 0.0, 0.0], [0.0, 9.203346, 0.0], [0.0, 2.671755, 8.970262]], "pbc": [true, true, true], "volume": 282.35180668401375}, "properties": {}, "sites": [{"abc": [0.25, 0.819708, 0.011809], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.85502675, 7.575607097763, 0.105929823958]}, {"abc": [0.25, 0.451453, 0.184001], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.85502675, 4.646483753493, 1.650537178262]}, {"abc": [0.25, 0.060864, 0.329089], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.85502675, 1.439397632139, 2.9520145513180003]}, {"abc": [0.75, 0.665858, 0.413015], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.56508025, 7.231596452192999, 3.70485275993]}, {"abc": [0.25, 0.334142, 0.586985], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.85502675, 4.643504547807, 5.265409240069999]}, {"abc": [0.75, 0.939136, 0.670911], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.56508025, 10.435703367860999, 6.018247448682001]}, {"abc": [0.75, 0.548547, 0.815999], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.56508025, 7.2286172465069995, 7.319724821738]}, {"abc": [0.75, 0.180292, 0.988191], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.56508025, 4.299493902237, 8.864332176042]}, {"abc": [0.25, 0.036248, 0.100511], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 0.602143652613, 0.9016100038820001]}, {"abc": [0.75, 0.60567, 0.045517], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 5.695800844155, 0.408299415454]}, {"abc": [0.75, 0.235555, 0.221888], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 2.76072454047, 1.990393494656]}, {"abc": [0.25, 0.689991, 0.254838], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 7.031090610576, 2.2859636275560002]}, {"abc": [0.75, 0.421021, 0.403914], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 4.9539611853359995, 3.623214405468]}, {"abc": [0.25, 0.094545, 0.567132], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 2.38536810423, 5.087322628583999]}, {"abc": [0.75, 0.905455, 0.432868], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 9.48973289577, 3.8829393714159997]}, {"abc": [0.25, 0.578979, 0.596086], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 6.921139814664, 5.347047594532]}, {"abc": [0.75, 0.310009, 0.745162], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 4.844010389424, 6.684298372444]}, {"abc": [0.25, 0.764445, 0.778112], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 9.11437645953, 6.979868505344]}, {"abc": [0.25, 0.39433, 0.954483], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.85502675, 6.1793001558450005, 8.561962584546]}, {"abc": [0.75, 0.963752, 0.899489], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.56508025, 11.272957347386999, 8.068651996118]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.02980300\n_cell_length_b   3.34371200\n_cell_length_c   13.03388500\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   Y2O3\n_chemical_formula_sum   'Y8 O12'\n_cell_volume   262.78820725\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  Y  Y0  1  0.68336200  0.25000000  0.30167200  1.0\n  Y  Y1  1  0.18336200  0.25000000  0.19832800  1.0\n  Y  Y2  1  0.31663800  0.75000000  0.69832800  1.0\n  Y  Y3  1  0.81663800  0.75000000  0.80167200  1.0\n  Y  Y4  1  0.25862900  0.25000000  0.94872900  1.0\n  Y  Y5  1  0.75862900  0.25000000  0.55127100  1.0\n  Y  Y6  1  0.74137100  0.75000000  0.05127100  1.0\n  Y  Y7  1  0.24137100  0.75000000  0.44872900  1.0\n  O  O8  1  0.52720700  0.25000000  0.10932000  1.0\n  O  O9  1  0.02720700  0.25000000  0.39068000  1.0\n  O  O10  1  0.47279300  0.75000000  0.89068000  1.0\n  O  O11  1  0.97279300  0.75000000  0.60932000  1.0\n  O  O12  1  0.36129400  0.25000000  0.56331000  1.0\n  O  O13  1  0.86129400  0.25000000  0.93669000  1.0\n  O  O14  1  0.63870600  0.75000000  0.43669000  1.0\n  O  O15  1  0.13870600  0.75000000  0.06331000  1.0\n  O  O16  1  0.12840200  0.25000000  0.78055500  1.0\n  O  O17  1  0.62840200  0.25000000  0.71944500  1.0\n  O  O18  1  0.87159800  0.75000000  0.21944500  1.0\n  O  O19  1  0.37159800  0.75000000  0.28055500  1.0\n", "composition": {"O": 12.0, "Y": 8.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1178770"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0358, "density": 5.707503620842237, "energy_above_hull": 0.12308043024999904, "formation_energy_per_atom": -3.8307914925, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0020113, "volume": 262.78820725029044}, "record_id": "mp-1178770", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.029803, "alpha": 90.0, "b": 3.343712, "beta": 90.0, "c": 13.033885, "gamma": 90.0, "matrix": [[6.029803, 0.0, 0.0], [0.0, 3.343712, 0.0], [0.0, 0.0, 13.033885]], "pbc": [true, true, true], "volume": 262.78820725029044}, "properties": {}, "sites": [{"abc": [0.683362, 0.25, 0.301672], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.1205382376860005, 0.835928, 3.93195815572]}, {"abc": [0.183362, 0.25, 0.198328], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.1056367376860001, 0.835928, 2.58498434428]}, {"abc": [0.316638, 0.75, 0.698328], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.909264762314, 2.507784, 9.10192684428]}, {"abc": [0.816638, 0.75, 0.801672], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.924166262314, 2.507784, 10.448900655720001]}, {"abc": [0.258629, 0.25, 0.948729], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.559481920087, 0.835928, 12.365624682165]}, {"abc": [0.758629, 0.25, 0.551271], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.574383420087, 0.835928, 7.185202817834999]}, {"abc": [0.741371, 0.75, 0.051271], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.470321079913, 2.507784, 0.668260317835]}, {"abc": [0.241371, 0.75, 0.448729], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.455419579913, 2.507784, 5.848682182165]}, {"abc": [0.527207, 0.25, 0.10932], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.178954350221, 0.835928, 1.4248643081999999]}, {"abc": [0.027207, 0.25, 0.39068], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.164052850221, 0.835928, 5.092078191800001]}, {"abc": [0.472793, 0.75, 0.89068], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8508486497790004, 2.507784, 11.6090206918]}, {"abc": [0.972793, 0.75, 0.60932], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.865750149779, 2.507784, 7.941806808199999]}, {"abc": [0.361294, 0.25, 0.56331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1785316450820003, 0.835928, 7.34211775935]}, {"abc": [0.861294, 0.25, 0.93669], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.193433145082, 0.835928, 12.20870974065]}, {"abc": [0.638706, 0.75, 0.43669], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.851271354918, 2.507784, 5.69176724065]}, {"abc": [0.138706, 0.75, 0.06331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.836369854918, 2.507784, 0.82517525935]}, {"abc": [0.128402, 0.25, 0.780555], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.774238764806, 0.835928, 10.173664106175]}, {"abc": [0.628402, 0.25, 0.719445], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7891402648060004, 0.835928, 9.377163393825]}, {"abc": [0.871598, 0.75, 0.219445], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.255564235194, 2.507784, 2.8602208938249998]}, {"abc": [0.371598, 0.75, 0.280555], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.240662735194, 2.507784, 3.656721606175]}], "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_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.80614400\n_cell_length_b   3.80614400\n_cell_length_c   5.55722500\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   Y2O3\n_chemical_formula_sum   'Y2 O3'\n_cell_volume   80.50603007\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  Y  Y0  1  0.50000000  0.00000000  0.78874500  1.0\n  Y  Y1  1  0.00000000  0.50000000  0.21125500  1.0\n  O  O2  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O3  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O4  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"O": 3.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1216050"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5869, "density": 4.657615843123365, "energy_above_hull": 0.26351161374999954, "formation_energy_per_atom": -3.690360309, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.5e-06, "volume": 80.50603006525942}, "record_id": "mp-1216050", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.806144, "alpha": 90.0, "b": 3.806144, "beta": 90.0, "c": 5.557225, "gamma": 90.0, "matrix": [[3.806144, 0.0, 0.0], [0.0, 3.806144, 0.0], [0.0, 0.0, 5.557225]], "pbc": [true, true, true], "volume": 80.50603006525942}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.788745], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.903072, 0.0, 4.383233432625]}, {"abc": [0.0, 0.5, 0.211255], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.0, 1.903072, 1.1739915673749999]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.903072, 1.903072, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.7786125]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P -4 -2", "number": 115, "point_group": "-42m", "symbol": "P-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.31494606\n_cell_length_b   11.18125823\n_cell_length_c   11.65439086\n_cell_angle_alpha   95.07478751\n_cell_angle_beta   91.29994316\n_cell_angle_gamma   93.95222724\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y40 O60'\n_cell_volume   1594.00884595\n_cell_formula_units_Z   20\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  Y  Y0  1  0.78993570  0.29289060  0.15707199  1.0\n  Y  Y1  1  0.97739441  0.28052680  0.63554913  1.0\n  Y  Y2  1  0.92912361  0.13180033  0.86499946  1.0\n  Y  Y3  1  0.30290738  0.13970589  0.23969461  1.0\n  Y  Y4  1  0.27950058  0.57061089  0.14913996  1.0\n  Y  Y5  1  0.54450847  0.03253525  0.33463899  1.0\n  Y  Y6  1  0.56801679  0.85545553  0.58782911  1.0\n  Y  Y7  1  0.52274625  0.49456306  0.63729484  1.0\n  Y  Y8  1  0.06619307  0.38072116  0.29808505  1.0\n  Y  Y9  1  0.15038113  0.54343575  0.61330343  1.0\n  Y  Y10  1  0.75147883  0.96726911  0.09562387  1.0\n  Y  Y11  1  0.27972810  0.89639221  0.03705062  1.0\n  Y  Y12  1  0.35988770  0.58079845  0.84257757  1.0\n  Y  Y13  1  0.62283865  0.34924803  0.87318011  1.0\n  Y  Y14  1  0.58096181  0.03196167  0.82843732  1.0\n  Y  Y15  1  0.71924490  0.56407887  0.09305743  1.0\n  Y  Y16  1  0.06483317  0.93390029  0.55385271  1.0\n  Y  Y17  1  0.80455142  0.44829318  0.47818324  1.0\n  Y  Y18  1  0.51832755  0.78149913  0.12356719  1.0\n  Y  Y19  1  0.40544792  0.09824070  0.59798982  1.0\n  Y  Y20  1  0.17917947  0.06283748  0.79591392  1.0\n  Y  Y21  1  0.88192059  0.11125837  0.36259118  1.0\n  Y  Y22  1  0.09036316  0.39083973  0.94267080  1.0\n  Y  Y23  1  0.18997311  0.18256700  0.51055005  1.0\n  Y  Y24  1  0.35939432  0.27484190  0.91696512  1.0\n  Y  Y25  1  0.32300955  0.42397094  0.43470907  1.0\n  Y  Y26  1  0.72524585  0.13927761  0.59412734  1.0\n  Y  Y27  1  0.67537390  0.72224501  0.85243149  1.0\n  Y  Y28  1  0.54440353  0.39843566  0.25512782  1.0\n  Y  Y29  1  0.78641884  0.81497289  0.36833615  1.0\n  Y  Y30  1  0.00210048  0.61201496  0.10712238  1.0\n  Y  Y31  1  0.51472514  0.67065710  0.37041098  1.0\n  Y  Y32  1  0.84886421  0.86813797  0.67480991  1.0\n  Y  Y33  1  0.29949548  0.80848231  0.66678881  1.0\n  Y  Y34  1  0.04601270  0.67166523  0.39970117  1.0\n  Y  Y35  1  0.51711060  0.11174573  0.08791818  1.0\n  Y  Y36  1  0.28941488  0.85295473  0.34785234  1.0\n  Y  Y37  1  0.04161894  0.88428965  0.21539815  1.0\n  Y  Y38  1  0.86350914  0.51686529  0.78810732  1.0\n  Y  Y39  1  0.07004229  0.75936013  0.84908119  1.0\n  O  O40  1  0.58726680  0.94979111  0.99255151  1.0\n  O  O41  1  0.47884331  0.20571640  0.25575926  1.0\n  O  O42  1  0.01115447  0.92308416  0.76468968  1.0\n  O  O43  1  0.20341667  0.26515559  0.33861993  1.0\n  O  O44  1  0.36509052  0.26710690  0.53002733  1.0\n  O  O45  1  0.87210480  0.95076281  0.23539356  1.0\n  O  O46  1  0.01216764  0.56988344  0.91140318  1.0\n  O  O47  1  0.23146781  0.88922958  0.85152614  1.0\n  O  O48  1  0.40992126  0.78959752  0.49780754  1.0\n  O  O49  1  0.07289858  0.80945404  0.03304990  1.0\n  O  O50  1  0.70392158  0.45983230  0.64959456  1.0\n  O  O51  1  0.69378103  0.75675195  0.04424421  1.0\n  O  O52  1  0.36497090  0.44408346  0.24234771  1.0\n  O  O53  1  0.51780474  0.19531958  0.92914827  1.0\n  O  O54  1  0.81439928  0.11790345  0.00235751  1.0\n  O  O55  1  0.58004088  0.59668175  0.20441265  1.0\n  O  O56  1  0.83803449  0.25951505  0.50626301  1.0\n  O  O57  1  0.71436587  0.38166151  0.31643425  1.0\n  O  O58  1  0.52038363  0.66646360  0.75268616  1.0\n  O  O59  1  0.38416359  0.71904443  0.25032083  1.0\n  O  O60  1  0.93443194  0.24416071  0.24719944  1.0\n  O  O61  1  0.36215071  0.03845678  0.39410668  1.0\n  O  O62  1  0.13021058  0.34862499  0.56699033  1.0\n  O  O63  1  0.67696902  0.10365795  0.20797340  1.0\n  O  O64  1  0.14591632  0.68747592  0.22203439  1.0\n  O  O65  1  0.94616603  0.49896785  0.37903093  1.0\n  O  O66  1  0.36738596  0.70916665  0.00947180  1.0\n  O  O67  1  0.24396554  0.98146838  0.60215047  1.0\n  O  O68  1  0.47164596  0.41789475  0.81896608  1.0\n  O  O69  1  0.68199348  0.88833334  0.74299927  1.0\n  O  O70  1  0.45277315  0.94369669  0.71351357  1.0\n  O  O71  1  0.43408141  0.95174555  0.16728738  1.0\n  O  O72  1  0.91730118  0.79794877  0.50874819  1.0\n  O  O73  1  0.60807478  0.85151557  0.29195729  1.0\n  O  O74  1  0.17467134  0.53074963  0.41571583  1.0\n  O  O75  1  0.63450849  0.36994592  0.07710126  1.0\n  O  O76  1  0.08262295  0.13184900  0.66119792  1.0\n  O  O77  1  0.10210645  0.19273929  0.92098958  1.0\n  O  O78  1  0.71111953  0.53579038  0.90138127  1.0\n  O  O79  1  0.33770758  0.53121198  0.62337322  1.0\n  O  O80  1  0.93384711  0.32353685  0.82194436  1.0\n  O  O81  1  0.86533496  0.46526568  0.10001513  1.0\n  O  O82  1  0.21000200  0.96407800  0.19973593  1.0\n  O  O83  1  0.50566701  0.49024118  0.44122404  1.0\n  O  O84  1  0.32295892  0.17438471  0.76096500  1.0\n  O  O85  1  0.66356004  0.72563178  0.48588142  1.0\n  O  O86  1  0.13734143  0.74047191  0.57976225  1.0\n  O  O87  1  0.56522230  0.04519233  0.52689885  1.0\n  O  O88  1  0.33071583  0.11974453  0.04252646  1.0\n  O  O89  1  0.26909656  0.44690739  0.95001951  1.0\n  O  O90  1  0.03496640  0.08200007  0.43449897  1.0\n  O  O91  1  0.95837167  0.48596766  0.63458986  1.0\n  O  O92  1  0.11626131  0.86184198  0.38502711  1.0\n  O  O93  1  0.21045006  0.65173016  0.77997697  1.0\n  O  O94  1  0.85450367  0.07827827  0.69698565  1.0\n  O  O95  1  0.64463749  0.19363670  0.74989181  1.0\n  O  O96  1  0.91786930  0.71846384  0.24799062  1.0\n  O  O97  1  0.77321702  0.98818656  0.46900977  1.0\n  O  O98  1  0.10645212  0.45200729  0.12655150  1.0\n  O  O99  1  0.84768793  0.71844480  0.78972345  1.0\n", "composition": {"O": 60.0, "Y": 40.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1244888"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9084000000000003, "density": 4.704693603817866, "energy_above_hull": 0.2424117366499985, "formation_energy_per_atom": -3.7114601861000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 1594.0088459517644}, "record_id": "mp-1244888", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.314946058301715, "alpha": 95.07478751453586, "b": 11.181258233125947, "beta": 91.29994315990953, "c": 11.654390855259143, "gamma": 93.952227241797, "matrix": [[12.30683423, -0.41717157, -0.16029827], [-0.39965888, 11.16175795, -0.52532649], [-0.12950048, -0.48934406, 11.6433929]], "pbc": [true, true, true], "volume": 1594.0088459517644}, "properties": {}, "sites": [{"abc": [0.7899357, 0.2928906, 0.15707199], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [9.584210485000929, 2.8627730215633416, 1.548362376181638]}, {"abc": [0.97739441, 0.2805268, 0.63554913], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [11.83421203710209, 2.412428887955469, 7.095905435617575]}, {"abc": [0.92912361, 0.13180033, 0.86499946], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [11.269877229908, 0.6602370784281482, 9.85335345902894]}, {"abc": [0.30290738, 0.13970589, 0.23969461], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.640955646128402, 1.3157058474726222, 2.66891178643201]}, {"abc": [0.27950058, 0.57061089, 0.14913996], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.192403899628469, 6.179440188504927, 1.3919346759328113]}, {"abc": [0.54450847, 0.03253525, 0.33463899], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [6.644836565713694, -0.027756469966359804, 3.791957845804052]}, {"abc": [0.56801679, 0.85545553, 0.58782911], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [6.572473923474143, 9.023776423504717, 6.303879726093377]}, {"abc": [0.52274625, 0.49456306, 0.63729484], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [6.153164936773641, 4.990261848484565, 7.076671819345189]}, {"abc": [0.06619307, 0.38072116, 0.29808505], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.6238663902110614, 4.076037418835899, 3.2601078095076277]}, {"abc": [0.15038113, 0.54343575, 0.61330343], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.5541036264624735, 5.702847180328113, 6.831345772339985]}, {"abc": [0.75147883, 0.96726911, 0.09562387], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [8.849364361938697, 10.43613510222035, 0.48479344619617504]}, {"abc": [0.2797281, 0.89639221, 0.03705062], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [3.0795181764092403, 9.870487764819137, -0.08434357799443187]}, {"abc": [0.3598877, 0.58079845, 0.84257757], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.087842807531001, 5.920286470833753, 9.447663509397033]}, {"abc": [0.62283865, 0.34924803, 0.87318011], "label": "Y", "properties": {"magmom": 0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": 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{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.43482522\n_cell_length_b   11.58734690\n_cell_length_c   12.05990394\n_cell_angle_alpha   94.83433519\n_cell_angle_beta   85.52794331\n_cell_angle_gamma   90.80127150\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y40 O60'\n_cell_volume   1587.35227481\n_cell_formula_units_Z   20\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  Y  Y0  1  0.91683455  0.48804163  0.69152699  1.0\n  Y  Y1  1  0.90546373  0.29003442  0.94231647  1.0\n  Y  Y2  1  0.62259276  0.20549618  0.00522135  1.0\n  Y  Y3  1  0.15730333  0.52306772  0.91535318  1.0\n  Y  Y4  1  0.21233832  0.83307318  0.32664927  1.0\n  Y  Y5  1  0.85737805  0.99842931  0.34349553  1.0\n  Y  Y6  1  0.64076307  0.89839073  0.51244953  1.0\n  Y  Y7  1  0.43171982  0.59002934  0.77828078  1.0\n  Y  Y8  1  0.12427070  0.32439835  0.41382878  1.0\n  Y  Y9  1  0.34516127  0.56656803  0.36338392  1.0\n  Y  Y10  1  0.30948371  0.03968238  0.13429380  1.0\n  Y  Y11  1  0.04919843  0.05476440  0.53061668  1.0\n  Y  Y12  1  0.56791179  0.86458922  0.98127722  1.0\n  Y  Y13  1  0.69935940  0.55912532  0.93487396  1.0\n  Y  Y14  1  0.70638901  0.76823958  0.74014010  1.0\n  Y  Y15  1  0.42093226  0.58866760  0.07190511  1.0\n  Y  Y16  1  0.16818730  0.60645486  0.60296513  1.0\n  Y  Y17  1  0.65274732  0.33193480  0.72627411  1.0\n  Y  Y18  1  0.87359854  0.46829147  0.18174201  1.0\n  Y  Y19  1  0.48288851  0.08230211  0.70387335  1.0\n  Y  Y20  1  0.11943169  0.06978578  0.83489351  1.0\n  Y  Y21  1  0.01346818  0.17679832  0.18389983  1.0\n  Y  Y22  1  0.21255239  0.30946283  0.67126357  1.0\n  Y  Y23  1  0.34754472  0.10334886  0.45246182  1.0\n  Y  Y24  1  0.35709642  0.31574777  0.91071962  1.0\n  Y  Y25  1  0.34231526  0.31209158  0.19844477  1.0\n  Y  Y26  1  0.93249606  0.78051721  0.52453990  1.0\n  Y  Y27  1  0.69687390  0.73461424  0.20039170  1.0\n  Y  Y28  1  0.60613675  0.40692861  0.26682090  1.0\n  Y  Y29  1  0.99788212  0.79961944  0.15262244  1.0\n  Y  Y30  1  0.13700393  0.54128033  0.17376119  1.0\n  Y  Y31  1  0.45298052  0.37350017  0.51630450  1.0\n  Y  Y32  1  0.68278091  0.53687688  0.50826642  1.0\n  Y  Y33  1  0.28936402  0.86067566  0.60866872  1.0\n  Y  Y34  1  0.23030219  0.81321660  0.97125136  1.0\n  Y  Y35  1  0.59084719  0.07816207  0.25163094  1.0\n  Y  Y36  1  0.79257461  0.03662453  0.72678790  1.0\n  Y  Y37  1  0.84348470  0.99314520  0.01101225  1.0\n  Y  Y38  1  0.81396535  0.29415326  0.41927814  1.0\n  Y  Y39  1  0.98753376  0.76436367  0.79484065  1.0\n  O  O40  1  0.71718060  0.55439968  0.12114330  1.0\n  O  O41  1  0.40313841  0.01196770  0.27912823  1.0\n  O  O42  1  0.36159223  0.19515020  0.04156360  1.0\n  O  O43  1  0.18915563  0.18022199  0.23073494  1.0\n  O  O44  1  0.44973044  0.47792844  0.20640536  1.0\n  O  O45  1  0.79308004  0.40122702  0.83703453  1.0\n  O  O46  1  0.78661918  0.40016153  0.58838853  1.0\n  O  O47  1  0.78148387  0.14130600  0.89638569  1.0\n  O  O48  1  0.45840221  0.97307080  0.53493812  1.0\n  O  O49  1  0.82102905  0.80733044  0.08738031  1.0\n  O  O50  1  0.99841126  0.13938026  0.99783448  1.0\n  O  O51  1  0.96554014  0.61075797  0.56676838  1.0\n  O  O52  1  0.39849769  0.22461117  0.61601296  1.0\n  O  O53  1  0.18071195  0.19049149  0.51983466  1.0\n  O  O54  1  0.61437867  0.93106580  0.69873887  1.0\n  O  O55  1  0.54865212  0.74042019  0.10720371  1.0\n  O  O56  1  0.67179521  0.15741385  0.65395659  1.0\n  O  O57  1  0.01402559  0.43332005  0.03387881  1.0\n  O  O58  1  0.32884522  0.69853587  0.68252728  1.0\n  O  O59  1  0.27977605  0.46315137  0.51546347  1.0\n  O  O60  1  0.87431781  0.85287590  0.69427141  1.0\n  O  O61  1  0.21505949  0.96150228  0.47123800  1.0\n  O  O62  1  0.37912724  0.27056225  0.37136418  1.0\n  O  O63  1  0.99463618  0.09241067  0.70951115  1.0\n  O  O64  1  0.77802257  0.31207081  0.08431046  1.0\n  O  O65  1  0.10007617  0.80313033  0.63824254  1.0\n  O  O66  1  0.96998839  0.15471903  0.40822913  1.0\n  O  O67  1  0.01391275  0.85819550  0.35954919  1.0\n  O  O68  1  0.27385232  0.44473835  0.04695511  1.0\n  O  O69  1  0.97050512  0.34279302  0.28748050  1.0\n  O  O70  1  0.18002408  0.25300731  0.83996274  1.0\n  O  O71  1  0.68289682  0.89711315  0.32503469  1.0\n  O  O72  1  0.93850956  0.99845430  0.17244185  1.0\n  O  O73  1  0.64632160  0.02946823  0.07696403  1.0\n  O  O74  1  0.54458972  0.24117650  0.18063573  1.0\n  O  O75  1  0.74302945  0.89910104  0.88235684  1.0\n  O  O76  1  0.06637929  0.39347438  0.60025496  1.0\n  O  O77  1  0.10212772  0.67749888  0.03100653  1.0\n  O  O78  1  0.57841206  0.69783088  0.86362911  1.0\n  O  O79  1  0.30111255  0.44519161  0.78301949  1.0\n  O  O80  1  0.62112196  0.32825432  0.43108051  1.0\n  O  O81  1  0.52318941  0.47193786  0.92856501  1.0\n  O  O82  1  0.18398501  0.89048729  0.14852606  1.0\n  O  O83  1  0.55644639  0.47869479  0.65516070  1.0\n  O  O84  1  0.52478691  0.22322826  0.84623807  1.0\n  O  O85  1  0.25457410  0.71576267  0.45598734  1.0\n  O  O86  1  0.06661567  0.89627743  0.91084016  1.0\n  O  O87  1  0.28918892  0.00802795  0.74252034  1.0\n  O  O88  1  0.27990898  0.66523254  0.21821231  1.0\n  O  O89  1  0.32090123  0.64939888  0.93337863  1.0\n  O  O90  1  0.20991626  0.44052496  0.29572349  1.0\n  O  O91  1  0.82465190  0.63995160  0.80508403  1.0\n  O  O92  1  0.52378684  0.53885905  0.41534959  1.0\n  O  O93  1  0.38787947  0.92365431  0.99139513  1.0\n  O  O94  1  0.71653515  0.72766386  0.54430797  1.0\n  O  O95  1  0.82930221  0.96673204  0.52278070  1.0\n  O  O96  1  0.96974748  0.63219432  0.22913932  1.0\n  O  O97  1  0.75022963  0.14473760  0.31619696  1.0\n  O  O98  1  0.07464220  0.58907199  0.77590494  1.0\n  O  O99  1  0.77017131  0.47444739  0.34466688  1.0\n", "composition": {"O": 60.0, "Y": 40.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1244949"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0469000000000004, "density": 4.724422764244717, "energy_above_hull": 0.22595748334999932, "formation_energy_per_atom": -3.7279144394, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 1587.3522748079604}, "record_id": "mp-1244949", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.434825221617233, "alpha": 94.83433518671494, "b": 11.58734690049271, "beta": 85.52794330761827, "c": 12.059903938716138, "gamma": 90.80127149684868, "matrix": 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{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.63363125\n_cell_length_b   11.60877925\n_cell_length_c   12.02759831\n_cell_angle_alpha   87.01980928\n_cell_angle_beta   85.08583721\n_cell_angle_gamma   86.23110183\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y40 O60'\n_cell_volume   1613.12658325\n_cell_formula_units_Z   20\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  Y  Y0  1  0.85663783  0.25889704  0.14314175  1.0\n  Y  Y1  1  0.95897583  0.17254504  0.76236072  1.0\n  Y  Y2  1  0.84992090  0.95336695  0.08122997  1.0\n  Y  Y3  1  0.25469016  0.20705947  0.27211304  1.0\n  Y  Y4  1  0.21440334  0.77465940  0.38845074  1.0\n  Y  Y5  1  0.62202712  0.77461364  0.21773536  1.0\n  Y  Y6  1  0.71439004  0.76310446  0.47333183  1.0\n  Y  Y7  1  0.49444091  0.37262528  0.76476206  1.0\n  Y  Y8  1  0.06896841  0.43966787  0.21290314  1.0\n  Y  Y9  1  0.20591800  0.33572148  0.73499050  1.0\n  Y  Y10  1  0.69526045  0.20366534  0.92455746  1.0\n  Y  Y11  1  0.13465300  0.82904053  0.09265883  1.0\n  Y  Y12  1  0.25130749  0.60727628  0.89849468  1.0\n  Y  Y13  1  0.74847168  0.48205234  0.64769723  1.0\n  Y  Y14  1  0.43385278  0.10420282  0.73997951  1.0\n  Y  Y15  1  0.65905756  0.55780400  0.93122453  1.0\n  Y  Y16  1  0.89924645  0.93187848  0.60195356  1.0\n  Y  Y17  1  0.77633298  0.47498975  0.36388045  1.0\n  Y  Y18  1  0.47857449  0.82997909  0.96569558  1.0\n  Y  Y19  1  0.49876351  0.30329194  0.47486719  1.0\n  Y  Y20  1  0.17107296  0.14779686  0.99742648  1.0\n  Y  Y21  1  0.99054524  0.26958199  0.45694197  1.0\n  Y  Y22  1  0.92380275  0.39385313  0.90602493  1.0\n  Y  Y23  1  0.17388705  0.06492850  0.55948580  1.0\n  Y  Y24  1  0.35003157  0.33154153  0.01322300  1.0\n  Y  Y25  1  0.47213754  0.62715923  0.45671217  1.0\n  Y  Y26  1  0.72267674  0.20065137  0.61582594  1.0\n  Y  Y27  1  0.55849150  0.72229854  0.71236387  1.0\n  Y  Y28  1  0.58571777  0.36037905  0.15348698  1.0\n  Y  Y29  1  0.95213803  0.70562072  0.32662505  1.0\n  Y  Y30  1  0.94186191  0.62413372  0.05690479  1.0\n  Y  Y31  1  0.37381241  0.63039524  0.15423546  1.0\n  Y  Y32  1  0.70952292  0.91605046  0.80755487  1.0\n  Y  Y33  1  0.28989801  0.80103475  0.64971060  1.0\n  Y  Y34  1  0.20441473  0.49686285  0.48268787  1.0\n  Y  Y35  1  0.49059988  0.08002523  0.18089509  1.0\n  Y  Y36  1  0.49357645  0.98130952  0.48063374  1.0\n  Y  Y37  1  0.97840361  0.00746224  0.34327600  1.0\n  Y  Y38  1  0.00132400  0.62636500  0.73896130  1.0\n  Y  Y39  1  0.04124908  0.88162271  0.83881250  1.0\n  O  O40  1  0.38428749  0.71686982  0.79781362  1.0\n  O  O41  1  0.80880311  0.80133746  0.18966458  1.0\n  O  O42  1  0.73791300  0.00769982  0.95530398  1.0\n  O  O43  1  0.15259115  0.36022519  0.36734462  1.0\n  O  O44  1  0.42024476  0.28565885  0.18286515  1.0\n  O  O45  1  0.96821225  0.80979787  0.00444131  1.0\n  O  O46  1  0.96512360  0.41145207  0.07352999  1.0\n  O  O47  1  0.30895231  0.76108411  0.03524585  1.0\n  O  O48  1  0.63887758  0.63319363  0.34438610  1.0\n  O  O49  1  0.10954908  0.98146265  0.97396950  1.0\n  O  O50  1  0.60262930  0.36791337  0.59919140  1.0\n  O  O51  1  0.64095748  0.74592572  0.87920267  1.0\n  O  O52  1  0.39099794  0.46065965  0.44156608  1.0\n  O  O53  1  0.58785822  0.19368271  0.77681113  1.0\n  O  O54  1  0.91928129  0.07660700  0.18755836  1.0\n  O  O55  1  0.38688396  0.72231711  0.30784060  1.0\n  O  O56  1  0.82725414  0.35881616  0.52130222  1.0\n  O  O57  1  0.92127439  0.33061665  0.29494701  1.0\n  O  O58  1  0.59037000  0.52788397  0.77927789  1.0\n  O  O59  1  0.08538060  0.85554221  0.26769472  1.0\n  O  O60  1  0.12077197  0.11436641  0.38369764  1.0\n  O  O61  1  0.33635607  0.99924801  0.62549042  1.0\n  O  O62  1  0.11068942  0.48781953  0.65074958  1.0\n  O  O63  1  0.89665050  0.10376388  0.49559669  1.0\n  O  O64  1  0.11932498  0.62080871  0.36906276  1.0\n  O  O65  1  0.89793884  0.56346708  0.23521265  1.0\n  O  O66  1  0.10171692  0.64039660  0.12465915  1.0\n  O  O67  1  0.15017426  0.88513938  0.52345216  1.0\n  O  O68  1  0.53595083  0.34444840  0.95671415  1.0\n  O  O69  1  0.51398884  0.94493150  0.81956938  1.0\n  O  O70  1  0.61044012  0.89026764  0.35920404  1.0\n  O  O71  1  0.53237608  0.91044927  0.11088296  1.0\n  O  O72  1  0.90667749  0.80842246  0.75172409  1.0\n  O  O73  1  0.31529125  0.50794372  0.05172315  1.0\n  O  O74  1  0.27988260  0.66378699  0.53047802  1.0\n  O  O75  1  0.74281457  0.41422220  0.03354995  1.0\n  O  O76  1  0.31536287  0.19351782  0.87523432  1.0\n  O  O77  1  0.31565616  0.44116332  0.83178831  1.0\n  O  O78  1  0.83405755  0.54509630  0.80457718  1.0\n  O  O79  1  0.37347483  0.27889745  0.64352588  1.0\n  O  O80  1  0.80645828  0.30465216  0.76201373  1.0\n  O  O81  1  0.54935915  0.64241738  0.08472766  1.0\n  O  O82  1  0.40722762  0.10079838  0.35663564  1.0\n  O  O83  1  0.63152264  0.36300557  0.32624197  1.0\n  O  O84  1  0.04890997  0.00973002  0.70138919  1.0\n  O  O85  1  0.70185966  0.85436375  0.63056944  1.0\n  O  O86  1  0.62457885  0.61708870  0.57274441  1.0\n  O  O87  1  0.66137037  0.18711901  0.12570681  1.0\n  O  O88  1  0.07766111  0.26660767  0.85917724  1.0\n  O  O89  1  0.17390672  0.29141219  0.12303883  1.0\n  O  O90  1  0.08740609  0.23389028  0.61879579  1.0\n  O  O91  1  0.04841693  0.55605163  0.89873171  1.0\n  O  O92  1  0.46676477  0.79669530  0.55759746  1.0\n  O  O93  1  0.14973905  0.73940551  0.78002036  1.0\n  O  O94  1  0.88108904  0.20334064  0.96435701  1.0\n  O  O95  1  0.57001994  0.12496665  0.54954809  1.0\n  O  O96  1  0.88757908  0.85705319  0.43512676  1.0\n  O  O97  1  0.80987894  0.05991041  0.72017048  1.0\n  O  O98  1  0.31305372  0.09245514  0.12144322  1.0\n  O  O99  1  0.84846515  0.61112987  0.46927938  1.0\n", "composition": {"O": 60.0, "Y": 40.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1245017"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8211, "density": 4.6489366053887515, "energy_above_hull": 0.23983203704999845, "formation_energy_per_atom": -3.7140398857, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 1613.1265832460754}, "record_id": "mp-1245017", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.633631249438285, "alpha": 87.01980927506946, "b": 11.608779253975335, "beta": 85.08583720597066, "c": 12.027598313041146, "gamma": 86.2311018326933, "matrix": [[11.61615819, 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{"cif": "# generated using pymatgen\ndata_Y2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.89100344\n_cell_length_b   11.41407727\n_cell_length_c   11.83928476\n_cell_angle_alpha   94.37592895\n_cell_angle_beta   83.46593527\n_cell_angle_gamma   87.40771917\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Y2O3\n_chemical_formula_sum   'Y40 O60'\n_cell_volume   1589.43440442\n_cell_formula_units_Z   20\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  Y  Y0  1  0.91939590  0.46839022  0.81299752  1.0\n  Y  Y1  1  0.94448137  0.15345662  0.89382893  1.0\n  Y  Y2  1  0.60864524  0.10689068  0.96728462  1.0\n  Y  Y3  1  0.16638848  0.53379449  0.90887574  1.0\n  Y  Y4  1  0.29536243  0.86208809  0.34478509  1.0\n  Y  Y5  1  0.79725440  0.07791932  0.45650041  1.0\n  Y  Y6  1  0.59050842  0.78928196  0.57744022  1.0\n  Y  Y7  1  0.46516816  0.52330398  0.82799244  1.0\n  Y  Y8  1  0.10141727  0.56599646  0.21672864  1.0\n  Y  Y9  1  0.49691427  0.62368287  0.34216621  1.0\n  Y  Y10  1  0.33709798  0.06257304  0.13762609  1.0\n  Y  Y11  1  0.06350462  0.14993434  0.20095586  1.0\n  Y  Y12  1  0.43846831  0.81334384  0.88358878  1.0\n  Y  Y13  1  0.61124995  0.47241408  0.08719195  1.0\n  Y  Y14  1  0.75297840  0.88303052  0.79399324  1.0\n  Y  Y15  1  0.35248396  0.65059578  0.09850187  1.0\n  Y  Y16  1  0.12554666  0.54592126  0.52522164  1.0\n  Y  Y17  1  0.71684545  0.27213757  0.69611665  1.0\n  Y  Y18  1  0.81084476  0.60174759  0.31306085  1.0\n  Y  Y19  1  0.52078273  0.04721157  0.69619197  1.0\n  Y  Y20  1  0.24108931  0.03672710  0.80820722  1.0\n  Y  Y21  1  0.88472383  0.38485866  0.07833303  1.0\n  Y  Y22  1  0.23640059  0.33643054  0.67376926  1.0\n  Y  Y23  1  0.34703614  0.09937167  0.49842202  1.0\n  Y  Y24  1  0.34412502  0.32807596  0.00414863  1.0\n  Y  Y25  1  0.33155234  0.36171602  0.30963814  1.0\n  Y  Y26  1  0.89264411  0.76314354  0.53173069  1.0\n  Y  Y27  1  0.63929771  0.75936244  0.09799210  1.0\n  Y  Y28  1  0.69016916  0.29539157  0.33042767  1.0\n  Y  Y29  1  0.00046529  0.85339915  0.26534029  1.0\n  Y  Y30  1  0.90928549  0.67832616  0.02528685  1.0\n  Y  Y31  1  0.48298917  0.41569153  0.54176261  1.0\n  Y  Y32  1  0.72552600  0.54530723  0.59075069  1.0\n  Y  Y33  1  0.32545548  0.71872468  0.64287723  1.0\n  Y  Y34  1  0.16347651  0.88536115  0.04286958  1.0\n  Y  Y35  1  0.56299258  0.97108027  0.30816489  1.0\n  Y  Y36  1  0.02676758  0.03055538  0.58353551  1.0\n  Y  Y37  1  0.80617658  0.97346849  0.10611980  1.0\n  Y  Y38  1  0.93356027  0.34131248  0.49569961  1.0\n  Y  Y39  1  0.04797549  0.80072004  0.76871062  1.0\n  O  O40  1  0.49193729  0.79707949  0.25698149  1.0\n  O  O41  1  0.39284328  0.04193320  0.31032714  1.0\n  O  O42  1  0.45162691  0.18217344  0.05647415  1.0\n  O  O43  1  0.98380598  0.21826183  0.05944933  1.0\n  O  O44  1  0.52034147  0.38271733  0.35715020  1.0\n  O  O45  1  0.49789279  0.41599245  0.96550895  1.0\n  O  O46  1  0.83026138  0.41424269  0.66544102  1.0\n  O  O47  1  0.79704037  0.05131214  0.93498859  1.0\n  O  O48  1  0.56040443  0.58514720  0.50638333  1.0\n  O  O49  1  0.79091236  0.81287979  0.96326985  1.0\n  O  O50  1  0.00799399  0.50241619  0.00792152  1.0\n  O  O51  1  0.97781399  0.69133550  0.34732386  1.0\n  O  O52  1  0.50806967  0.98759809  0.50101358  1.0\n  O  O53  1  0.23991771  0.23912592  0.20159833  1.0\n  O  O54  1  0.57156226  0.94690012  0.86187760  1.0\n  O  O55  1  0.65527627  0.61213177  0.22189646  1.0\n  O  O56  1  0.88676853  0.17072255  0.59455109  1.0\n  O  O57  1  0.77755097  0.54419527  0.00713650  1.0\n  O  O58  1  0.49024823  0.69109070  0.72544557  1.0\n  O  O59  1  0.38090741  0.75114317  0.47182991  1.0\n  O  O60  1  0.07420373  0.07200462  0.75760347  1.0\n  O  O61  1  0.20074677  0.99198116  0.49459808  1.0\n  O  O62  1  0.34235972  0.29121992  0.48646907  1.0\n  O  O63  1  0.93268023  0.19333267  0.35445974  1.0\n  O  O64  1  0.71120233  0.33157848  0.14924107  1.0\n  O  O65  1  0.09873229  0.36101039  0.55415260  1.0\n  O  O66  1  0.71835058  0.08161336  0.29355770  1.0\n  O  O67  1  0.93636364  0.93405204  0.44417382  1.0\n  O  O68  1  0.31708567  0.39703166  0.83717892  1.0\n  O  O69  1  0.93921006  0.57267827  0.54424780  1.0\n  O  O70  1  0.33666049  0.15517870  0.68800579  1.0\n  O  O71  1  0.82522754  0.79987541  0.18974118  1.0\n  O  O72  1  0.98775502  0.98074242  0.12140705  1.0\n  O  O73  1  0.61507301  0.96120762  0.11510276  1.0\n  O  O74  1  0.34749812  0.86455921  0.05934519  1.0\n  O  O75  1  0.52874230  0.66862799  0.98936334  1.0\n  O  O76  1  0.09175114  0.40178528  0.79135917  1.0\n  O  O77  1  0.00141176  0.64759612  0.84620936  1.0\n  O  O78  1  0.74141278  0.72116713  0.68112438  1.0\n  O  O79  1  0.30900885  0.51611081  0.61998043  1.0\n  O  O80  1  0.77654577  0.43921773  0.42058334  1.0\n  O  O81  1  0.43210120  0.51390673  0.20230551  1.0\n  O  O82  1  0.16941989  0.97547317  0.23080787  1.0\n  O  O83  1  0.58986947  0.42984228  0.68571378  1.0\n  O  O84  1  0.59695168  0.17827890  0.80336098  1.0\n  O  O85  1  0.94098575  0.47279546  0.23102124  1.0\n  O  O86  1  0.14192497  0.72517439  0.61662842  1.0\n  O  O87  1  0.38820354  0.91021891  0.73009605  1.0\n  O  O88  1  0.23938482  0.49261505  0.07393181  1.0\n  O  O89  1  0.31668898  0.65281595  0.90685598  1.0\n  O  O90  1  0.19356422  0.49060849  0.35207685  1.0\n  O  O91  1  0.18375799  0.86156407  0.85464105  1.0\n  O  O92  1  0.23082909  0.71963809  0.24902574  1.0\n  O  O93  1  0.22358156  0.07467443  0.99297445  1.0\n  O  O94  1  0.92370597  0.89497199  0.68352351  1.0\n  O  O95  1  0.68412597  0.95064574  0.63078492  1.0\n  O  O96  1  0.06961187  0.72924078  0.09974554  1.0\n  O  O97  1  0.66846457  0.22831400  0.51963121  1.0\n  O  O98  1  0.84727073  0.31017843  0.87959465  1.0\n  O  O99  1  0.73630619  0.72828298  0.45514657  1.0\n", "composition": {"O": 60.0, "Y": 40.0}, "description": "", "elements": ["O", "Y"], "formula": "Y2O3", "identifiers": {"materials_project_id": "mp-1245291"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9366000000000003, "density": 4.718233857997926, "energy_above_hull": 0.26114380674999715, "formation_energy_per_atom": -3.6927281160000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002164, "volume": 1589.4344044151576}, "record_id": "mp-1245291", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.891003435979243, "alpha": 94.37592895139505, "b": 11.41407726554433, "beta": 83.46593526660513, "c": 11.839284759936145, "gamma": 87.40771916605061, 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0.228314, 0.51963121], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.357468027088363, 2.5456302145916916, 6.484606359025139]}, {"abc": [0.84727073, 0.31017843, 0.87959465], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.751137855862613, 3.363682381259284, 10.819503010118982]}, {"abc": [0.73630619, 0.72828298, 0.45514657], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.26215980018923, 8.293186294070733, 5.542205530168288]}], "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_YO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.01309010\n_cell_length_b   4.01309010\n_cell_length_c   4.84221400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000160\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO\n_chemical_formula_sum   'Y2 O2'\n_cell_volume   67.53554734\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  Y  Y0  1  0.66666700  0.33333300  0.75000000  1.0\n  Y  Y1  1  0.33333300  0.66666700  0.25000000  1.0\n  O  O2  1  0.66666700  0.33333300  0.25000000  1.0\n  O  O3  1  0.33333300  0.66666700  0.75000000  1.0\n", "composition": {"O": 2.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "YO", "identifiers": {"materials_project_id": "mp-1187855"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.158743003283924, "energy_above_hull": 0.2210998014583332, "formation_energy_per_atom": -3.0737934675, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.6376862, "volume": 67.53554734125309}, "record_id": "mp-1187855", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.013090097277782, "alpha": 90.0, "b": 4.013090097277782, "beta": 90.0, "c": 4.842214, "gamma": 120.00000160371339, "matrix": [[2.006545, -3.475438, 0.0], [2.006545, 3.475438, 0.0], [0.0, 0.0, 4.842214]], "pbc": [true, true, true], "volume": 67.53554734125309}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Y", "properties": {"magmom": -0.087}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.006545, -1.1584816502920001, 3.6316605]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Y", "properties": {"magmom": -0.085}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.006545, 1.1584816502920001, 1.2105535]}, {"abc": [0.666667, 0.333333, 0.25], "label": "O", "properties": {"magmom": -0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.006545, -1.1584816502920001, 1.2105535]}, {"abc": [0.333333, 0.666667, 0.75], "label": "O", "properties": {"magmom": -0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.006545, 1.1584816502920001, 3.6316605]}], "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_YO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.57470407\n_cell_length_b   6.16790100\n_cell_length_c   6.58719801\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   124.40443573\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO2\n_chemical_formula_sum   'Y4 O8'\n_cell_volume   220.39665096\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  Y  Y0  1  0.24885700  0.37737800  0.49746900  1.0\n  Y  Y1  1  0.75114300  0.87737800  0.00253100  1.0\n  Y  Y2  1  0.75114300  0.62262200  0.50253100  1.0\n  Y  Y3  1  0.24885700  0.12262200  0.99746900  1.0\n  O  O4  1  0.45488600  0.13098300  0.80084300  1.0\n  O  O5  1  0.54511400  0.63098300  0.69915700  1.0\n  O  O6  1  0.54511400  0.86901700  0.19915700  1.0\n  O  O7  1  0.45488600  0.36901700  0.30084300  1.0\n  O  O8  1  0.03374800  0.35630800  0.68428800  1.0\n  O  O9  1  0.96625200  0.85630800  0.81571200  1.0\n  O  O10  1  0.96625200  0.64369200  0.31571200  1.0\n  O  O11  1  0.03374800  0.14369200  0.18428800  1.0\n", "composition": {"O": 8.0, "Y": 4.0}, "description": "", "elements": ["O", "Y"], "formula": "YO2", "identifiers": {"materials_project_id": "mp-1102883"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.643737671493522, "energy_above_hull": 0.3173580581250004, "formation_energy_per_atom": -2.977535210833333, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.9997963, "volume": 220.39665095517879}, "record_id": "mp-1102883", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.574704069092996, "alpha": 90.0, "b": 6.167901, "beta": 124.40443572765646, "c": 6.587198009466924, "gamma": 90.0, "matrix": [[5.621322, 0.0, -3.409908], [0.0, 6.167901, 0.0], [-0.363498, 0.0, 6.577161]], "pbc": [true, true, true], "volume": 220.39665095517879}, "properties": {}, "sites": [{"abc": [0.248857, 0.377378, 0.497469], "label": "Y", "properties": {"magmom": -0.035}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.218076342392, 2.327630143578, 2.4233542303530005]}, {"abc": [0.751143, 0.877378, 0.002531], "label": "Y", "properties": {"magmom": -0.035}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.221496657608, 5.411580643578, -2.5446817303530005]}, {"abc": [0.751143, 0.622622, 0.502531], "label": "Y", "properties": {"magmom": -0.035}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.039747657608, 3.840270856422, 0.7438987696469996]}, {"abc": [0.248857, 0.122622, 0.997469], "label": "Y", "properties": {"magmom": -0.035}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.036327342392, 0.7563203564219999, 5.711934730353001]}, {"abc": [0.454886, 0.130983, 0.800843], "label": "O", "properties": {"magmom": 0.421}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2659558504780004, 0.8078901766829999, 3.716153936235]}, {"abc": [0.545114, 0.630983, 0.699157], "label": "O", "properties": {"magmom": 0.421}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.810119149522, 3.8918406766829996, 2.7396795637650007]}, {"abc": [0.545114, 0.869017, 0.199157], "label": "O", "properties": {"magmom": 0.421}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.991868149522, 5.360010823317, -0.5489009362349999]}, {"abc": [0.454886, 0.369017, 0.300843], "label": "O", "properties": {"magmom": 0.421}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4477048504780003, 2.2760603233169996, 0.4275734362350001]}, {"abc": [0.033748, 0.356308, 0.684288], "label": "O", "properties": {"magmom": 0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.05902894456799998, 2.197672469508, 4.3855947711839995]}, {"abc": [0.966252, 0.856308, 0.815712], "label": "O", "properties": {"magmom": 0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.135103944568, 5.281622969508, 2.0702387288160002]}, {"abc": [0.966252, 0.643692, 0.315712], "label": "O", "properties": {"magmom": 0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.316852944568, 3.970228530492, -1.2183417711840003]}, {"abc": [0.033748, 0.143692, 0.184288], "label": "O", "properties": {"magmom": 0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.122720055432, 0.8862780304919998, 1.097014271184]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.28475878\n_cell_length_b   4.28475878\n_cell_length_c   6.11016680\n_cell_angle_alpha   78.24524315\n_cell_angle_beta   78.24524315\n_cell_angle_gamma   101.01832460\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO2\n_chemical_formula_sum   'Y2 O4'\n_cell_volume   104.30708599\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  Y  Y0  1  0.13832800  0.86167200  0.75000000  1.0\n  Y  Y1  1  0.86167200  0.13832800  0.25000000  1.0\n  O  O2  1  0.00666300  0.30838000  0.84762200  1.0\n  O  O3  1  0.69162000  0.99333700  0.65237800  1.0\n  O  O4  1  0.99333700  0.69162000  0.15237800  1.0\n  O  O5  1  0.30838000  0.00666300  0.34762200  1.0\n", "composition": {"O": 4.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "YO2", "identifiers": {"materials_project_id": "mp-1178684"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2727, "density": 3.8495351113806273, "energy_above_hull": 0.2812058322916666, "formation_energy_per_atom": -3.013687436666666, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0000475, "volume": 104.3070859884137}, "record_id": "mp-1178684", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.284758782765956, "alpha": 78.2452431479609, "b": 4.284758782765956, "beta": 78.2452431479609, "c": 6.110166797852411, "gamma": 101.01832459762848, "matrix": [[3.306661, 2.724913, 0.0], [-3.306661, 2.724913, 0.0], [0.0, 1.957343, 5.788173]], "pbc": [true, true, true], "volume": 104.3070859884137}, "properties": {}, "sites": [{"abc": [0.138328, 0.861672, 0.75], "label": "Y", "properties": {"magmom": -0.011}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.3918533943840004, 4.19292025, 4.3411297499999995]}, {"abc": [0.861672, 0.138328, 0.25], "label": "Y", "properties": {"magmom": -0.011}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.3918533943840004, 3.21424875, 1.44704325]}, {"abc": [0.006663, 0.30838, 0.847622], "label": "O", "properties": {"magmom": 0.418}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9976758369369999, 2.517551754605, 4.906182774605999]}, {"abc": [0.69162, 0.993337, 0.652378], "label": "O", "properties": {"magmom": 0.418}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9976758369370002, 5.868288745395, 3.7760767253939997]}, {"abc": [0.993337, 0.69162, 0.152378], "label": "O", "properties": {"magmom": 0.418}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9976758369370002, 4.889617245395, 0.881990225394]}, {"abc": [0.30838, 0.006663, 0.347622], "label": "O", "properties": {"magmom": 0.418}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9976758369369999, 1.538880254605, 2.012096274606]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.61061841\n_cell_length_b   4.18780447\n_cell_length_c   6.18161477\n_cell_angle_alpha   72.57961296\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO2\n_chemical_formula_sum   'Y2 O4'\n_cell_volume   89.18241628\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  Y  Y0  1  0.25000000  0.17013980  0.18406976  1.0\n  Y  Y1  1  0.75000000  0.82986020  0.81593024  1.0\n  O  O2  1  0.25000000  0.81853593  0.55293952  1.0\n  O  O3  1  0.75000000  0.18146407  0.44706048  1.0\n  O  O4  1  0.25000000  0.73241083  0.04724882  1.0\n  O  O5  1  0.75000000  0.26758917  0.95275118  1.0\n", "composition": {"O": 4.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "YO2", "identifiers": {"materials_project_id": "mp-1206610"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.502387428039064, "energy_above_hull": 0.18235473062500063, "formation_energy_per_atom": -3.1125385383333324, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 2.0029873, "volume": 89.18241628377099}, "record_id": "mp-1206610", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.61061841, "alpha": 72.57961295713721, "b": 4.1878044722198995, "beta": 90.0, "c": 6.181614765572509, "gamma": 90.0, "matrix": [[3.61061841, 0.0, 0.0], [0.0, 4.18780147, 0.00501452], [0.0, 1.84359, 5.90029974]], "pbc": [true, true, true], "volume": 89.18241628377099}, "properties": {}, "sites": [{"abc": [0.25, 0.1701398, 0.18406976], "label": "Y", "properties": {"magmom": 0.018}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.9026546025, 1.051860873383906, 1.0869199264997587]}, {"abc": [0.75, 0.8298602, 0.81593024], "label": "Y", "properties": {"magmom": 0.018}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.7079638074999997, 4.979530596616095, 4.818394333500242]}, {"abc": [0.25, 0.81853593, 0.55293952], "label": "O", "properties": {"magmom": -0.843}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9026546025, 4.447259740578618, 3.2666134708834287]}, {"abc": [0.75, 0.18146407, 0.44706048], "label": "O", "properties": {"magmom": -0.843}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7079638074999997, 1.584131729421383, 2.6387007891165717]}, {"abc": [0.25, 0.73241083, 0.04724882], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9026546025, 3.1542986025817203, 0.2824548891165584]}, {"abc": [0.75, 0.26758917, 0.95275118], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7079638074999997, 2.8770928674182796, 5.622859370883442]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.35083904\n_cell_length_b   4.35083904\n_cell_length_c   6.57470407\n_cell_angle_alpha   109.13755118\n_cell_angle_beta   109.13755118\n_cell_angle_gamma   90.27753842\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO2\n_chemical_formula_sum   'Y2 O4'\n_cell_volume   110.19832495\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  Y  Y0  1  0.12262200  0.87737800  0.75000000  1.0\n  Y  Y1  1  0.87737800  0.12262200  0.25000000  1.0\n  O  O2  1  0.05438500  0.32906000  0.65229200  1.0\n  O  O3  1  0.67094000  0.94561500  0.84770800  1.0\n  O  O4  1  0.94561500  0.67094000  0.34770800  1.0\n  O  O5  1  0.32906000  0.05438500  0.15229200  1.0\n", "composition": {"O": 4.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "YO2", "identifiers": {"materials_project_id": "mp-1977753"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.6437376890361888, "energy_above_hull": 0.3173831439583328, "formation_energy_per_atom": -2.977510125, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9999882, "volume": 110.19832494704283}, "record_id": "mp-1977753", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.350839043376921, "alpha": 109.13755117598237, "b": 4.350839043376921, "beta": 109.13755117598237, "c": 6.574704069092996, "gamma": 90.27753842284419, "matrix": [[-2.628912, -3.08395, -1.583627], [-2.628912, 3.08395, -1.583627], [5.621322, 0.0, -3.409908]], "pbc": [true, true, true], "volume": 110.19832494704283}, "properties": {}, "sites": [{"abc": [0.122622, 0.877378, 0.75], "label": "Y", "properties": {"magmom": -0.033}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.5870795000000002, 2.3276297662, -4.141058]}, {"abc": [0.877378, 0.122622, 0.25], "label": "Y", "properties": {"magmom": -0.033}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-1.2235815, -2.3276297662, -2.436104]}, {"abc": [0.054385, 0.32906, 0.652292], "label": "O", "properties": {"magmom": 0.417}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6587002081840003, 0.8470839662500002, -2.831489564151]}, {"abc": [0.67094, 0.945615, 0.847708], "label": "O", "properties": {"magmom": 0.417}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5154587918160001, 0.84708396625, -5.450626435848999]}, {"abc": [0.945615, 0.67094, 0.347708], "label": "O", "properties": {"magmom": 0.417}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.2952022081840004, -0.84708396625, -3.745672435849]}, {"abc": [0.32906, 0.054385, 0.152292], "label": "O", "properties": {"magmom": 0.417}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.15196079181599997, -0.8470839662500002, -1.1265355641510002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.51611600\n_cell_length_b   6.38459200\n_cell_length_c   7.00050700\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   YO3\n_chemical_formula_sum   'Y4 O12'\n_cell_volume   201.84952521\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  Y  Y0  1  0.57058700  0.61189200  0.25000000  1.0\n  Y  Y1  1  0.92941300  0.11189200  0.25000000  1.0\n  Y  Y2  1  0.42941300  0.38810800  0.75000000  1.0\n  Y  Y3  1  0.07058700  0.88810800  0.75000000  1.0\n  O  O4  1  0.86442200  0.80862300  0.04340200  1.0\n  O  O5  1  0.63557800  0.30862300  0.45659800  1.0\n  O  O6  1  0.13557800  0.19137700  0.54340200  1.0\n  O  O7  1  0.36442200  0.69137700  0.95659800  1.0\n  O  O8  1  0.13557800  0.19137700  0.95659800  1.0\n  O  O9  1  0.36442200  0.69137700  0.54340200  1.0\n  O  O10  1  0.86442200  0.80862300  0.45659800  1.0\n  O  O11  1  0.63557800  0.30862300  0.04340200  1.0\n  O  O12  1  0.42356600  0.98592500  0.25000000  1.0\n  O  O13  1  0.07643400  0.48592500  0.25000000  1.0\n  O  O14  1  0.57643400  0.01407500  0.75000000  1.0\n  O  O15  1  0.92356600  0.51407500  0.75000000  1.0\n", "composition": {"O": 12.0, "Y": 4.0}, "description": "", "elements": ["O", "Y"], "formula": "YO3", "identifiers": {"materials_project_id": "mp-1189335"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.5050296449423435, "energy_above_hull": 0.46245090359374963, "formation_energy_per_atom": -2.008719048125, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 11.9996752, "volume": 201.8495252066529}, "record_id": "mp-1189335", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.516116, "alpha": 90.0, "b": 6.384592, "beta": 90.0, "c": 7.000507, "gamma": 90.0, "matrix": [[4.516116, 0.0, 0.0], [0.0, 6.384592, 0.0], [0.0, 0.0, 7.000507]], "pbc": [true, true, true], "volume": 201.8495252066529}, "properties": {}, "sites": [{"abc": [0.570587, 0.611892, 0.25], "label": "Y", "properties": {"magmom": -0.057}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.576837080092, 3.9066807680639997, 1.75012675]}, {"abc": [0.929413, 0.111892, 0.25], "label": "Y", "properties": {"magmom": -0.057}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.197336919908, 0.714384768064, 1.75012675]}, {"abc": [0.429413, 0.388108, 0.75], "label": "Y", "properties": {"magmom": -0.057}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.939278919908, 2.477911231936, 5.25038025]}, {"abc": [0.070587, 0.888108, 0.75], "label": "Y", "properties": {"magmom": -0.057}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.318779080092, 5.670207231936, 5.25038025]}, {"abc": [0.864422, 0.808623, 0.043402], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.903830024952, 5.162727936815999, 0.303836004814]}, {"abc": [0.635578, 0.308623, 0.456598], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.870343975048, 1.9704319368159997, 3.196417495186]}, {"abc": [0.135578, 0.191377, 0.543402], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6122859750480001, 1.2218640631839999, 3.804089504814]}, {"abc": [0.364422, 0.691377, 0.956598], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6457720249520003, 4.414160063184, 6.6966709951859995]}, {"abc": [0.135578, 0.191377, 0.956598], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6122859750480001, 1.2218640631839999, 6.6966709951859995]}, {"abc": [0.364422, 0.691377, 0.543402], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6457720249520003, 4.414160063184, 3.804089504814]}, {"abc": [0.864422, 0.808623, 0.456598], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.903830024952, 5.162727936815999, 3.196417495186]}, {"abc": [0.635578, 0.308623, 0.043402], "label": "O", "properties": {"magmom": 0.829}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.870343975048, 1.9704319368159997, 0.303836004814]}, {"abc": [0.423566, 0.985925, 0.25], "label": "O", "properties": {"magmom": 0.895}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.912873189656, 6.2947288676, 1.75012675]}, {"abc": [0.076434, 0.485925, 0.25], "label": "O", "properties": {"magmom": 0.895}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.345184810344, 3.1024328675999997, 1.75012675]}, {"abc": [0.576434, 0.014075, 0.75], "label": "O", "properties": {"magmom": 0.895}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.603242810344, 0.0898631324, 5.25038025]}, {"abc": [0.923566, 0.514075, 0.75], "label": "O", "properties": {"magmom": 0.895}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.170931189656001, 3.2821591323999995, 5.25038025]}], "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_YO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.42377400\n_cell_length_b   6.49752860\n_cell_length_c   6.49752860\n_cell_angle_alpha   120.00000609\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YO3\n_chemical_formula_sum   'Y2 O6'\n_cell_volume   125.17917758\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  Y  Y0  1  0.25000000  0.33333300  0.66666700  1.0\n  Y  Y1  1  0.75000000  0.66666700  0.33333300  1.0\n  O  O2  1  0.25000000  0.42182600  0.05711200  1.0\n  O  O3  1  0.75000000  0.57817400  0.94288800  1.0\n  O  O4  1  0.25000000  0.94288800  0.36471400  1.0\n  O  O5  1  0.75000000  0.05711200  0.63528600  1.0\n  O  O6  1  0.25000000  0.63528600  0.57817400  1.0\n  O  O7  1  0.75000000  0.36471400  0.42182600  1.0\n", "composition": {"O": 6.0, "Y": 2.0}, "description": "", "elements": ["O", "Y"], "formula": "YO3", "identifiers": {"materials_project_id": "mp-1206099"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.19479999999999997, "density": 3.632145986351234, "energy_above_hull": 0.4607319142187496, "formation_energy_per_atom": -2.0104380375, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 6.0004833, "volume": 125.17917758407711}, "record_id": "mp-1206099", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.423774, "alpha": 120.00000608623827, "b": 6.49752859773014, "beta": 90.0, "c": 6.49752859773014, "gamma": 90.0, "matrix": [[0.0, 0.0, -3.423774], [-3.248764, -5.627025, 0.0], [-3.248764, 5.627025, 0.0]], "pbc": [true, true, true], "volume": 125.17917758407711}, "properties": {}, "sites": [{"abc": [0.25, 0.333333, 0.666667], "label": "Y", "properties": {"magmom": -0.032}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-3.2487639999999995, 1.87567875135, -0.8559435]}, {"abc": [0.75, 0.666667, 0.333333], "label": "Y", "properties": {"magmom": -0.032}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-3.2487639999999995, -1.87567875135, -2.5678305]}, {"abc": [0.25, 0.421826, 0.057112], "label": "O", "properties": {"magmom": 0.83}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.555956532632, -2.0522547958499997, -0.8559435]}, {"abc": [0.75, 0.578174, 0.942888], "label": "O", "properties": {"magmom": 0.83}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.941571467368, 2.0522547958499997, -2.5678305]}, {"abc": [0.25, 0.942888, 0.364714], "label": "O", "properties": {"magmom": 0.846}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.2480903039280005, -3.2533995523499994, -0.8559435]}, {"abc": [0.75, 0.057112, 0.635286], "label": "O", "properties": {"magmom": 0.846}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.249437696072, 3.25339955235, -2.5678305]}, {"abc": [0.25, 0.635286, 0.578174], "label": "O", "properties": {"magmom": 0.841}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.94224516344, -0.3213706518000006, -0.8559435]}, {"abc": [0.75, 0.364714, 0.421826], "label": "O", "properties": {"magmom": 0.841}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.55528283656, 0.32137065180000013, -2.5678305]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}}