raw/materials_project/materials_project-part-15.jsonl

{"cif": "# generated using pymatgen\ndata_Zr19O40\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.16520300\n_cell_length_b   8.17058614\n_cell_length_c   11.16642157\n_cell_angle_alpha   98.56666411\n_cell_angle_beta   107.07788228\n_cell_angle_gamma   89.96974130\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr19O40\n_chemical_formula_sum   'Zr19 O40'\n_cell_volume   703.43286145\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  Zr  Zr0  1  0.59916000  0.17534300  0.62374200  1.0\n  Zr  Zr1  1  0.39271700  0.07354000  0.12180100  1.0\n  Zr  Zr2  1  0.79953700  0.02717100  0.37436500  1.0\n  Zr  Zr3  1  0.00068200  0.12020700  0.87861500  1.0\n  Zr  Zr4  1  0.00020600  0.37661700  0.62658800  1.0\n  Zr  Zr5  1  0.79927100  0.27413100  0.12564700  1.0\n  Zr  Zr6  1  0.20064600  0.22400800  0.37552200  1.0\n  Zr  Zr7  1  0.40234200  0.33081400  0.87895500  1.0\n  Zr  Zr8  1  0.40026800  0.58140600  0.62782000  1.0\n  Zr  Zr9  1  0.20512400  0.47846300  0.12288400  1.0\n  Zr  Zr10  1  0.80423200  0.52362600  0.87214900  1.0\n  Zr  Zr11  1  0.59948900  0.42430700  0.37475100  1.0\n  Zr  Zr12  1  0.80434100  0.76682400  0.62770500  1.0\n  Zr  Zr13  1  0.59737300  0.67337600  0.12409600  1.0\n  Zr  Zr14  1  0.99765200  0.62438300  0.37407500  1.0\n  Zr  Zr15  1  0.00434300  0.87453600  0.12461300  1.0\n  Zr  Zr16  1  0.20028200  0.97440500  0.62536900  1.0\n  Zr  Zr17  1  0.39822500  0.82479300  0.37629100  1.0\n  Zr  Zr18  1  0.59227700  0.92640100  0.86995100  1.0\n  O  O19  1  0.35930800  0.05424600  0.52467900  1.0\n  O  O20  1  0.46364400  0.11222400  0.77514300  1.0\n  O  O21  1  0.26086900  0.00360200  0.27363200  1.0\n  O  O22  1  0.83219600  0.04770700  0.97155900  1.0\n  O  O23  1  0.76066900  0.25582900  0.52614400  1.0\n  O  O24  1  0.85717100  0.29869500  0.77777400  1.0\n  O  O25  1  0.66333400  0.20834800  0.27590500  1.0\n  O  O26  1  0.55732600  0.15655900  0.02645200  1.0\n  O  O27  1  0.04009800  0.14423700  0.47377400  1.0\n  O  O28  1  0.23891700  0.24435300  0.97286300  1.0\n  O  O29  1  0.13921700  0.19469600  0.72404500  1.0\n  O  O30  1  0.93942500  0.09351100  0.22262000  1.0\n  O  O31  1  0.96498400  0.35441800  0.03060000  1.0\n  O  O32  1  0.05820300  0.40343400  0.28032500  1.0\n  O  O33  1  0.16369400  0.45232700  0.52768400  1.0\n  O  O34  1  0.26050200  0.49205400  0.76346900  1.0\n  O  O35  1  0.53972400  0.39748800  0.72241300  1.0\n  O  O36  1  0.44132100  0.34199900  0.47290000  1.0\n  O  O37  1  0.64556700  0.44152800  0.97390600  1.0\n  O  O38  1  0.33990300  0.29615500  0.22432900  1.0\n  O  O39  1  0.66153300  0.70558300  0.77783600  1.0\n  O  O40  1  0.37012600  0.53979200  0.02572100  1.0\n  O  O41  1  0.46079100  0.60705900  0.27479000  1.0\n  O  O42  1  0.55957600  0.65577900  0.52484200  1.0\n  O  O43  1  0.03307500  0.64221800  0.98895700  1.0\n  O  O44  1  0.92339500  0.58256900  0.72439300  1.0\n  O  O45  1  0.84146500  0.54550800  0.47617700  1.0\n  O  O46  1  0.74015900  0.49552600  0.22454600  1.0\n  O  O47  1  0.05012500  0.91275700  0.76295100  1.0\n  O  O48  1  0.86169800  0.80570200  0.27893700  1.0\n  O  O49  1  0.76219600  0.75505900  0.02871200  1.0\n  O  O50  1  0.95779600  0.85794200  0.52696900  1.0\n  O  O51  1  0.45710300  0.85106800  0.98568600  1.0\n  O  O52  1  0.14065200  0.69433700  0.22755600  1.0\n  O  O53  1  0.35554700  0.80643100  0.72218700  1.0\n  O  O54  1  0.23781100  0.74413800  0.47523900  1.0\n  O  O55  1  0.14990200  0.96969100  0.02540600  1.0\n  O  O56  1  0.73692900  0.99066700  0.71885900  1.0\n  O  O57  1  0.54160500  0.89693000  0.22147700  1.0\n  O  O58  1  0.63427500  0.94848200  0.46860300  1.0\n", "composition": {"O": 40.0, "Zr": 19.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr19O40", "identifiers": {"materials_project_id": "mp-685070"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.03730000000000011, "density": 5.602303605070874, "energy_above_hull": 0.10849655771186484, "formation_energy_per_atom": -3.5758460191525425, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.9988746, "volume": 703.432861447232}, "record_id": "mp-685070", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.165203, "alpha": 98.56666410587535, "b": 8.17058613940579, "beta": 107.07788228207144, "c": 11.166421565417679, "gamma": 89.96974130180223, "matrix": [[-8.165203, 0.0, 0.0], [-0.004315, -8.170585, 0.0], [3.279258, 1.661619, 10.54393]], "pbc": [true, true, true], "volume": 703.432861447232}, "properties": {}, "sites": 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{"cif": "# generated using pymatgen\ndata_Zr27O49\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.63211897\n_cell_length_b   3.63211897\n_cell_length_c   80.44755100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998123\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr27O49\n_chemical_formula_sum   'Zr27 O49'\n_cell_volume   919.10191781\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  Zr  Zr0  1  0.33333300  0.66666700  0.99977000  1.0\n  Zr  Zr1  1  0.66666700  0.33333300  0.96376200  1.0\n  Zr  Zr2  1  0.00000000  0.00000000  0.92636700  1.0\n  Zr  Zr3  1  0.33333300  0.66666700  0.88883800  1.0\n  Zr  Zr4  1  0.66666700  0.33333300  0.85288000  1.0\n  Zr  Zr5  1  0.00000000  0.00000000  0.81462800  1.0\n  Zr  Zr6  1  0.33333300  0.66666700  0.77868300  1.0\n  Zr  Zr7  1  0.66666700  0.33333300  0.74109200  1.0\n  Zr  Zr8  1  0.00000000  0.00000000  0.70362600  1.0\n  Zr  Zr9  1  0.33333300  0.66666700  0.66739000  1.0\n  Zr  Zr10  1  0.66666700  0.33333300  0.62983500  1.0\n  Zr  Zr11  1  0.00000000  0.00000000  0.59237200  1.0\n  Zr  Zr12  1  0.33333300  0.66666700  0.55613900  1.0\n  Zr  Zr13  1  0.66666700  0.33333300  0.51855800  1.0\n  Zr  Zr14  1  0.00000000  0.00000000  0.48163300  1.0\n  Zr  Zr15  1  0.33333300  0.66666700  0.44459200  1.0\n  Zr  Zr16  1  0.66666700  0.33333300  0.40754200  1.0\n  Zr  Zr17  1  0.00000000  0.00000000  0.37046700  1.0\n  Zr  Zr18  1  0.33333300  0.66666700  0.33339700  1.0\n  Zr  Zr19  1  0.00000000  0.00000000  0.25934000  1.0\n  Zr  Zr20  1  0.66666700  0.33333300  0.29634600  1.0\n  Zr  Zr21  1  0.33333300  0.66666700  0.22234900  1.0\n  Zr  Zr22  1  0.66666700  0.33333300  0.18532100  1.0\n  Zr  Zr23  1  0.00000000  0.00000000  0.14826700  1.0\n  Zr  Zr24  1  0.33333300  0.66666700  0.11122400  1.0\n  Zr  Zr25  1  0.66666700  0.33333300  0.07411100  1.0\n  Zr  Zr26  1  0.00000000  0.00000000  0.03715800  1.0\n  O  O27  1  0.00000000  0.00000000  0.95384600  1.0\n  O  O28  1  0.33333300  0.66666700  0.97306500  1.0\n  O  O29  1  0.33333300  0.66666700  0.91633200  1.0\n  O  O30  1  0.66666700  0.33333300  0.93492100  1.0\n  O  O31  1  0.00000000  0.00000000  0.89619900  1.0\n  O  O32  1  0.00000000  0.00000000  0.84298700  1.0\n  O  O33  1  0.33333300  0.66666700  0.86230600  1.0\n  O  O34  1  0.66666700  0.33333300  0.82187200  1.0\n  O  O35  1  0.66666700  0.33333300  0.76887700  1.0\n  O  O36  1  0.00000000  0.00000000  0.78810500  1.0\n  O  O37  1  0.00000000  0.00000000  0.73123100  1.0\n  O  O38  1  0.33333300  0.66666700  0.74985200  1.0\n  O  O39  1  0.66666700  0.33333300  0.71108000  1.0\n  O  O40  1  0.66666700  0.33333300  0.65783200  1.0\n  O  O41  1  0.00000000  0.00000000  0.67706000  1.0\n  O  O42  1  0.00000000  0.00000000  0.62015700  1.0\n  O  O43  1  0.33333300  0.66666700  0.63881000  1.0\n  O  O44  1  0.66666700  0.33333300  0.59998800  1.0\n  O  O45  1  0.66666700  0.33333300  0.54688600  1.0\n  O  O46  1  0.00000000  0.00000000  0.50911000  1.0\n  O  O47  1  0.00000000  0.00000000  0.56597000  1.0\n  O  O48  1  0.33333300  0.66666700  0.52770800  1.0\n  O  O49  1  0.33333300  0.66666700  0.47215700  1.0\n  O  O50  1  0.66666700  0.33333300  0.43511600  1.0\n  O  O51  1  0.66666700  0.33333300  0.49073100  1.0\n  O  O52  1  0.00000000  0.00000000  0.45367300  1.0\n  O  O53  1  0.00000000  0.00000000  0.39808500  1.0\n  O  O54  1  0.33333300  0.66666700  0.41665300  1.0\n  O  O55  1  0.33333300  0.66666700  0.36105100  1.0\n  O  O56  1  0.66666700  0.33333300  0.37961200  1.0\n  O  O57  1  0.66666700  0.33333300  0.32401600  1.0\n  O  O58  1  0.00000000  0.00000000  0.34257000  1.0\n  O  O59  1  0.00000000  0.00000000  0.28700900  1.0\n  O  O60  1  0.33333300  0.66666700  0.30553900  1.0\n  O  O61  1  0.33333300  0.66666700  0.25001000  1.0\n  O  O62  1  0.66666700  0.33333300  0.26853900  1.0\n  O  O63  1  0.66666700  0.33333300  0.21297800  1.0\n  O  O64  1  0.00000000  0.00000000  0.23154900  1.0\n  O  O65  1  0.00000000  0.00000000  0.17589100  1.0\n  O  O66  1  0.33333300  0.66666700  0.19450600  1.0\n  O  O67  1  0.33333300  0.66666700  0.13879300  1.0\n  O  O68  1  0.66666700  0.33333300  0.10169600  1.0\n  O  O69  1  0.66666700  0.33333300  0.15739900  1.0\n  O  O70  1  0.00000000  0.00000000  0.12031700  1.0\n  O  O71  1  0.00000000  0.00000000  0.06443500  1.0\n  O  O72  1  0.33333300  0.66666700  0.08319100  1.0\n  O  O73  1  0.33333300  0.66666700  0.02743400  1.0\n  O  O74  1  0.66666700  0.33333300  0.04611900  1.0\n  O  O75  1  0.00000000  0.00000000  0.00735000  1.0\n", "composition": {"O": 49.0, "Zr": 27.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr27O49", "identifiers": 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-0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 57.20464456508001]}, {"abc": [0.666667, 0.333333, 0.657832], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 52.920973369432]}, {"abc": [0.0, 0.0, 0.67706], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 54.46781888006]}, {"abc": [0.0, 0.0, 0.620157], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 49.890111885507]}, {"abc": [0.333333, 0.666667, 0.63881], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 51.39070005431]}, {"abc": [0.666667, 0.333333, 0.599988], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 48.267565229388]}, {"abc": [0.666667, 0.333333, 0.546886], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 43.995639376186]}, {"abc": [0.0, 0.0, 0.50911], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 40.956652689609996]}, {"abc": [0.0, 0.0, 0.56597], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 45.53090043947]}, {"abc": [0.333333, 0.666667, 0.527708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 42.452816243107996]}, {"abc": [0.333333, 0.666667, 0.472157], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 37.983874337507004]}, {"abc": [0.666667, 0.333333, 0.435116], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 35.004016600916]}, {"abc": [0.666667, 0.333333, 0.490731], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 39.478107149781]}, {"abc": [0.0, 0.0, 0.453673], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 36.496881804823005]}, {"abc": [0.0, 0.0, 0.398085], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 32.024963339835004]}, {"abc": [0.333333, 0.666667, 0.416653], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 33.518713466803]}, {"abc": [0.333333, 0.666667, 0.361051], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 29.045668736101003]}, {"abc": [0.666667, 0.333333, 0.379612], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 30.538855730212003]}, {"abc": [0.666667, 0.333333, 0.324016], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 26.066293684816003]}, {"abc": [0.0, 0.0, 0.34257], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 27.55891754607]}, {"abc": [0.0, 0.0, 0.287009], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 23.089171164959]}, {"abc": [0.333333, 0.666667, 0.305539], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 24.579864284989]}, {"abc": [0.333333, 0.666667, 0.25001], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 20.112692225510003]}, {"abc": [0.666667, 0.333333, 0.268539], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 21.603304897989002]}, {"abc": [0.666667, 0.333333, 0.212978], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 17.133558516878]}, {"abc": [0.0, 0.0, 0.231549], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 18.627549986499]}, {"abc": [0.0, 0.0, 0.175891], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 14.150000192941]}, {"abc": [0.333333, 0.666667, 0.194506], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 15.647531354806002]}, {"abc": [0.333333, 0.666667, 0.138793], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 11.165556945943]}, {"abc": [0.666667, 0.333333, 0.101696], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 8.181194146496]}, {"abc": [0.666667, 0.333333, 0.157399], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 12.662364079849002]}, {"abc": [0.0, 0.0, 0.120317], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 9.679207993667]}, {"abc": [0.0, 0.0, 0.064435], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 5.183637948685001]}, {"abc": [0.333333, 0.666667, 0.083191], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 6.692512215241001]}, {"abc": [0.333333, 0.666667, 0.027434], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, 1.0485044303379998, 2.206998114134]}, {"abc": [0.666667, 0.333333, 0.046119], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.81606, -1.0485044303379998, 3.7101606045690003]}, {"abc": [0.0, 0.0, 0.00735], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.59128949985]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr2O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.87634900\n_cell_length_b   4.87634900\n_cell_length_c   4.87634900\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   Zr2O\n_chemical_formula_sum   'Zr4 O2'\n_cell_volume   115.95362798\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  Zr  Zr0  1  0.25000000  0.25000000  0.75000000  1.0\n  Zr  Zr1  1  0.75000000  0.25000000  0.25000000  1.0\n  Zr  Zr2  1  0.25000000  0.75000000  0.25000000  1.0\n  Zr  Zr3  1  0.75000000  0.75000000  0.75000000  1.0\n  O  O4  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O5  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"O": 2.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr2O", "identifiers": {"materials_project_id": "mp-10735"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.683818032715772, "energy_above_hull": 0.22800907249999725, "formation_energy_per_atom": -1.7716419150000011, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0763002, "volume": 115.95362797641955}, "record_id": "mp-10735", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.876349, "alpha": 90.0, "b": 4.876349, "beta": 90.0, "c": 4.876349, "gamma": 90.0, "matrix": [[4.876349, 0.0, 0.0], [0.0, 4.876349, 0.0], [0.0, 0.0, 4.876349]], "pbc": [true, true, true], "volume": 115.95362797641955}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.75], "label": "Zr", "properties": {"magmom": 0.008}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.21908725, 1.21908725, 3.65726175]}, {"abc": [0.75, 0.25, 0.25], "label": "Zr", "properties": {"magmom": 0.014}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.65726175, 1.21908725, 1.21908725]}, {"abc": [0.25, 0.75, 0.25], "label": "Zr", "properties": {"magmom": 0.01}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.21908725, 3.65726175, 1.21908725]}, {"abc": [0.75, 0.75, 0.75], "label": "Zr", "properties": {"magmom": 0.01}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.65726175, 3.65726175, 3.65726175]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4381745, 2.4381745, 2.4381745]}], "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_Zr2O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.65038706\n_cell_length_b   5.65023909\n_cell_length_c   10.43250800\n_cell_angle_alpha   89.99979167\n_cell_angle_beta   90.00030392\n_cell_angle_gamma   119.99932746\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr2O\n_chemical_formula_sum   'Zr12 O6'\n_cell_volume   288.44786291\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  Zr  Zr0  1  0.00084888  0.65806274  0.24614764  1.0\n  Zr  Zr1  1  0.00024791  0.66706397  0.74916139  1.0\n  Zr  Zr2  1  0.00025332  0.33315603  0.00085755  1.0\n  Zr  Zr3  1  0.00082201  0.34285872  0.50386239  1.0\n  Zr  Zr4  1  0.33288413  0.33316137  0.74914445  1.0\n  Zr  Zr5  1  0.34199121  0.34282913  0.24612625  1.0\n  Zr  Zr6  1  0.33290203  0.99971382  0.00083057  1.0\n  Zr  Zr7  1  0.34201050  0.99916691  0.50386214  1.0\n  Zr  Zr8  1  0.66682009  0.66707855  0.00086122  1.0\n  Zr  Zr9  1  0.65716323  0.65799317  0.50389080  1.0\n  Zr  Zr10  1  0.65711777  0.99918203  0.24613692  1.0\n  Zr  Zr11  1  0.66680510  0.99972852  0.74915340  1.0\n  O  O12  1  0.33330937  0.66669267  0.11754061  1.0\n  O  O13  1  0.33329206  0.66667866  0.63249581  1.0\n  O  O14  1  0.33337958  0.66661363  0.37497745  1.0\n  O  O15  1  0.99996583  0.99998257  0.87498643  1.0\n  O  O16  1  0.66664770  0.33333142  0.87498397  1.0\n  O  O17  1  0.66664128  0.33340508  0.37497700  1.0\n", "composition": {"O": 6.0, "Zr": 12.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr2O", "identifiers": {"materials_project_id": "mp-753629"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.854541909310679, "energy_above_hull": 0.008804855277775303, "formation_energy_per_atom": -1.9908461322222228, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 288.44786290793894}, "record_id": "mp-753629", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6503870605551665, "alpha": 89.99979166646162, "b": 5.650239093598238, "beta": 90.00030392413177, "c": 10.432508000059485, "gamma": 119.99932745757135, "matrix": [[5.65038706, 7.843e-05, -1.107e-05], [-2.82513003, 4.89324454, 1.335e-05], [-3.49e-05, -4.81e-06, 10.432508]], "pbc": [true, true, true], "volume": 288.447862907939}, "properties": {}, "sites": [{"abc": [0.00084888, 0.65806274, 0.24614764], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.8543248983832252, 3.2200607920899498, 2.5679459992215974]}, {"abc": [0.00024791, 0.66706397, 0.74916139], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.8831678118544852, 3.2641035450105194, 7.815641097025757]}, {"abc": [0.00025332, 0.33315603, 0.00085755], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.9397777789070367, 1.6302139405086482, 0.0089508420641481]}, {"abc": [0.00082201, 0.34285872, 0.50386239], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.9639933760495819, 1.6776892005235373, 5.256552982638381]}, {"abc": [0.33288413, 0.33316137, 0.74914445], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9396738442671116, 1.6302625594089313, 7.8154562304575705]}, {"abc": [0.34199121, 0.34282913, 0.24612625], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9638372474898437, 1.677572407028788, 2.5677148630611906]}, {"abc": [0.33290203, 0.99971382, 0.00083057], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.9432962407151758, 4.891870296788714, 0.008674589123584901]}, {"abc": [0.3420105, 0.99916691, 0.50386214], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8903023236278634, 4.889192427212794, 5.256555359269133]}, {"abc": [0.66682009, 0.66707855, 0.00086122], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8832079338536005, 3.2642307670958077, 0.008986208340006201]}, {"abc": [0.65716323, 0.65799317, 0.5038908], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8542927612089888, 3.219770604057173, 5.256846311538263]}, {"abc": [0.65711777, 0.99918203, 0.24613692], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8901419959361873, 4.889292366591733, 2.5678314517817467]}, {"abc": [0.6668051, 0.99972852, 0.7491534], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9433176994288907, 4.891964816068421, 7.815554803570485]}, {"abc": [0.33330937, 0.66669267, 0.11754061], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.00017063374041684828, 3.262315843419077, 1.2262485647622987]}, {"abc": [0.33329206, 0.66667866, 0.63249581], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.00024683380518499963, 3.262244810770936, 6.598522808408488]}, {"abc": [0.33337958, 0.66661363, 0.37497745], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0004403936669210967, 3.2619278486060055, 3.91196045572461]}, {"abc": [0.99996583, 0.99998257, 0.87498643], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8250826612641755, 4.893233469382987, 9.12830521101201]}, {"abc": [0.6666477, 0.33333142, 0.87498397], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.825082396133666, 1.631120227431662, 9.12827433708118]}, {"abc": [0.66664128, 0.33340508, 0.374977], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824855471813984, 1.6314830683544836, 3.9119476235548483]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 2", "number": 149, "point_group": "32", "symbol": "P312", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr3O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.64998866\n_cell_length_b   5.64998406\n_cell_length_c   5.19391355\n_cell_angle_alpha   90.00004561\n_cell_angle_beta   89.99997208\n_cell_angle_gamma   120.00001137\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3O\n_chemical_formula_sum   'Zr6 O2'\n_cell_volume   143.58864502\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  Zr  Zr0  1  0.99999925  0.66056433  0.49999993  1.0\n  Zr  Zr1  1  0.99999776  0.33943348  0.00000108  1.0\n  Zr  Zr2  1  0.66056574  0.66056762  0.99999830  1.0\n  Zr  Zr3  1  0.66056811  0.00000216  0.49999948  1.0\n  Zr  Zr4  1  0.33943199  0.33943442  0.50000043  1.0\n  Zr  Zr5  1  0.33943668  0.00000013  0.00000076  1.0\n  O  O6  1  0.66666821  0.33333305  0.74999009  1.0\n  O  O7  1  0.33333227  0.66666681  0.25000992  1.0\n", "composition": {"O": 2.0, "Zr": 6.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr3O", "identifiers": {"materials_project_id": "mp-1017"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.69984282918577, "energy_above_hull": 0.007423523749999106, "formation_energy_per_atom": -1.5387357718750012, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2.8e-06, "volume": 143.58864502115784}, "record_id": "mp-1017", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6499886600002664, "alpha": 90.00004560836186, "b": 5.649984058230406, "beta": 89.99997208140533, "c": 5.19391355000039, "gamma": 120.00001136598189, "matrix": [[5.64998866, 6.7e-07, 1.6e-06], [-2.82499358, 4.89302883, -2.31e-06], [1.06e-06, -1.71e-06, 5.19391355]], "pbc": [true, true, true], "volume": 143.58864502115784}, "properties": {}, "sites": [{"abc": [0.99999925, 0.66056433, 0.49999993], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.7838949610814296, 3.232160125759252, 2.596956485521249]}, {"abc": [0.99999776, 0.33943348, 1.08e-06], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.691078602189488, 1.660858473503881, 6.4253317112e-06]}, {"abc": [0.66056574, 0.66056762, 0.9999983], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8660907145268266, 3.232175141406438, 5.193904251340947]}, {"abc": [0.66056811, 2.16e-06, 0.49999948], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.732196758670949, 1.01565237957e-05, 2.596955131068941]}, {"abc": [0.33943199, 0.33943442, 0.50000043], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9588873670106656, 1.6608617753730268, 2.596958767380501]}, {"abc": [0.33943668, 1.3e-07, 7.6e-07], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.917813025539689, 8.635150239000001e-07, 4.4904726857e-06]}, {"abc": [0.66666821, 0.33333305, 0.74999009], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.825004895220175, 1.6310073878264784, 3.8953839874865106]}, {"abc": [0.33333227, 0.66666681, 0.25000992], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.6477265067957955e-06, 3.2620197171497907, 1.298528904453717]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c 2c", "number": 182, "point_group": "622", "symbol": "P6_322", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr3O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.13491451\n_cell_length_b   6.13491533\n_cell_length_c   6.13491436\n_cell_angle_alpha   54.88477413\n_cell_angle_beta   54.88476300\n_cell_angle_gamma   54.88476707\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3O\n_chemical_formula_sum   'Zr6 O2'\n_cell_volume   143.83052779\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  Zr  Zr0  1  0.59151433  0.90848567  0.25000000  1.0\n  Zr  Zr1  1  0.25000000  0.59151433  0.90848567  1.0\n  Zr  Zr2  1  0.90848567  0.25000000  0.59151433  1.0\n  Zr  Zr3  1  0.40848567  0.09151433  0.75000000  1.0\n  Zr  Zr4  1  0.75000000  0.40848567  0.09151433  1.0\n  Zr  Zr5  1  0.09151433  0.75000000  0.40848567  1.0\n  O  O6  1  -0.00000000  -0.00000000  0.00000000  1.0\n  O  O7  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"O": 2.0, "Zr": 6.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr3O", "identifiers": {"materials_project_id": "mp-14024"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.68857556528936, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.5461592956250003, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 143.83052778680639}, "record_id": "mp-14024", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.134914507501862, "alpha": 54.88477413085704, "b": 6.134915325701662, "beta": 54.88476299789836, "c": 6.134914356239584, "gamma": 54.88476707413905, "matrix": [[5.01162982, -0.00793236, 3.53845724], [1.82896497, 4.6659826, 3.53845723], [-0.01164816, -0.00793237, 6.13489817]], "pbc": [true, true, true], "volume": 143.83052778680636}, "properties": {}, "sites": [{"abc": [0.59151433, 0.90848567, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.6231272813623, 4.232303131458624, 6.841410393415144]}, {"abc": [0.25, 0.59151433, 0.90848567], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.3241842573811526, 2.7508060369565204, 8.55112954199133]}, {"abc": [0.90848567, 0.25, 0.59151433], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [5.003345063756547, 1.1545971040848568, 7.728132184593527]}, {"abc": [0.40848567, 0.09151433, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.2058193486376996, 0.41781473854137685, 6.370402246584857]}, {"abc": [0.75, 0.40848567, 0.09151433], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.504762372618847, 1.8993118330434804, 4.660683098008671]}, {"abc": [0.09151433, 0.75, 0.40848567], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8256015662434535, 3.4955207659151437, 5.483680455406473]}, {"abc": [-0.0, -0.0, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4144733149999995, 2.3250589350000004, 6.60590632]}], "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_Zr3O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.89019823\n_cell_length_b   10.89019819\n_cell_length_c   10.89020005\n_cell_angle_alpha   30.08803538\n_cell_angle_beta   30.08803623\n_cell_angle_gamma   30.08803397\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3O\n_chemical_formula_sum   'Zr12 O4'\n_cell_volume   287.56664394\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  Zr  Zr0  1  0.50000000  0.83973998  0.16026002  1.0\n  Zr  Zr1  1  0.16026002  0.50000000  0.83973998  1.0\n  Zr  Zr2  1  0.41536460  0.07597381  0.75786372  1.0\n  Zr  Zr3  1  -0.00000000  0.34210396  0.65789604  1.0\n  Zr  Zr4  1  0.34210396  0.65789604  0.00000000  1.0\n  Zr  Zr5  1  0.24213628  0.92402619  0.58463540  1.0\n  Zr  Zr6  1  0.65789604  0.00000000  0.34210396  1.0\n  Zr  Zr7  1  0.92402619  0.58463540  0.24213628  1.0\n  Zr  Zr8  1  0.75786372  0.41536460  0.07597381  1.0\n  Zr  Zr9  1  0.83973998  0.16026002  0.50000000  1.0\n  Zr  Zr10  1  0.58463540  0.24213628  0.92402619  1.0\n  Zr  Zr11  1  0.07597381  0.75786372  0.41536460  1.0\n  O  O12  1  0.29153729  0.29153729  0.29153729  1.0\n  O  O13  1  0.12518051  0.12518051  0.12518051  1.0\n  O  O14  1  0.70846271  0.70846271  0.70846271  1.0\n  O  O15  1  0.87481949  0.87481949  0.87481949  1.0\n", "composition": {"O": 4.0, "Zr": 12.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr3O", "identifiers": {"materials_project_id": "mp-561418"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.690771506157735, "energy_above_hull": 0.000898194375000827, "formation_energy_per_atom": -1.5452611012499995, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 287.5666439399779}, "record_id": "mp-561418", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.890198230008899, "alpha": 30.088035378116256, "b": 10.890198192769438, "beta": 30.08803622978476, "c": 10.890200049612773, "gamma": 30.088033965515823, "matrix": [[5.4214254, -0.02661716, 9.44477928], [2.4975908, 4.81192282, 9.44477928], [-0.0440479, -0.02661717, 10.89007844]], "pbc": [true, true, true], "volume": 287.5666439399779}, "properties": {}, "sites": [{"abc": [0.5, 0.83973998, 0.16026002], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.800980431105227, 4.0231897244318, 14.398792592287585]}, {"abc": [0.16026002, 0.5, 0.83973998], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.080644360367466, 2.3793442416026003, 15.380844407712416]}, {"abc": [0.4153646, 0.07597381, 0.75786372], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4082373762456, 0.33435209657273585, 12.893778191866343]}, {"abc": [-0.0, 0.34210396, 0.65789604], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8254567641592521, 1.6286665211973603, 10.395635873979327]}, {"abc": [0.34210396, 0.65789604, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.4978461950450166, 3.1566391322236793, 9.44477928]}, {"abc": [0.24213628, 0.92402619, 0.5846354], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.5948111281209045, 4.4243363900022725, 17.380872498570398]}, {"abc": [0.65789604, 0.0, 0.34210396], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.5516653407957324, -0.026617163421039598, 9.939221846020674]}, {"abc": [0.92402619, 0.5846354, 0.24213628], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.459053458477734, 2.78218048716848, 16.88585880813366]}, {"abc": [0.75786372, 0.4153646, 0.07597381], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [5.1427659381666695, 1.9765080096504193, 11.908243277730866]}, {"abc": [0.83973998, 0.16026002, 0.5], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.930827658527308, 0.7354987689655997, 14.889818500000002]}, {"abc": [0.5846354, 0.24213628, 0.92402619], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.733613139358883, 1.1249847951147636, 17.871393722269133]}, {"abc": [0.07597381, 0.75786372, 0.4153646], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.2864238596302098, 3.6337036914913288, 12.398764501429604]}, {"abc": [0.29153729, 0.29153729, 0.29153729], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2958469170179074, 1.3873351463287924, 8.681874668163731]}, {"abc": [0.12518051, 0.12518051, 0.12518051], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.985792548027833, 0.59569505210933, 3.72783014727487]}, {"abc": [0.70846271, 0.70846271, 0.70846271], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.579121382982094, 3.371353343671209, 21.09776233183627]}, {"abc": [0.87481949, 0.87481949, 0.87481949], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.889175751972167, 4.162993437890671, 26.051806852725132]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 2\"", "number": 155, "point_group": "32", "symbol": "R32", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr4O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.65295258\n_cell_length_b   5.65172282\n_cell_length_c   10.87632691\n_cell_angle_alpha   74.93806296\n_cell_angle_beta   89.98787765\n_cell_angle_gamma   59.97325496\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr4O\n_chemical_formula_sum   'Zr12 O3'\n_cell_volume   286.99175263\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  Zr  Zr0  1  0.45831080  0.41392735  0.37324181  1.0\n  Zr  Zr1  1  0.96565491  0.40798879  0.87445268  1.0\n  Zr  Zr2  1  0.12739901  0.08562550  0.37327486  1.0\n  Zr  Zr3  1  0.62639442  0.09131639  0.87454608  1.0\n  Zr  Zr4  1  0.78668291  0.75428691  0.37315813  1.0\n  Zr  Zr5  1  0.28217981  0.75196459  0.87442223  1.0\n  Zr  Zr6  1  0.37287634  0.91387274  0.12752021  1.0\n  Zr  Zr7  1  0.87383901  0.90816108  0.62626384  1.0\n  Zr  Zr8  1  0.04192777  0.58557292  0.12754506  1.0\n  Zr  Zr9  1  0.53463022  0.59147436  0.62634915  1.0\n  Zr  Zr10  1  0.71358862  0.24519783  0.12763850  1.0\n  Zr  Zr11  1  0.21812138  0.24744122  0.62640794  1.0\n  O  O12  1  0.25014748  0.49971084  0.75040418  1.0\n  O  O13  1  0.50003239  0.99976645  0.50022863  1.0\n  O  O14  1  0.00024194  0.99969504  0.00054868  1.0\n", "composition": {"O": 3.0, "Zr": 12.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr4O", "identifiers": {"materials_project_id": "mp-1215377"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.611601417853336, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2407292990000003, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 286.99175263227033}, "record_id": "mp-1215377", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.652952580893364, "alpha": 74.93806296082411, "b": 5.651722816978729, "beta": 89.98787764936455, "c": 10.876326908229064, "gamma": 59.973254961442755, "matrix": [[-2.82559796, -4.89610753, 0.00032396], [2.82445467, -4.89534743, 0.00039581], [2.82497644, -1.6322956, 10.37543282]], "pbc": [true, true, true], "volume": 286.99175263227033}, "properties": {}, "sites": [{"abc": [0.4583108, 0.41392735, 0.37324181], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.928516294895213, -4.87949811218857, 3.872857636221376]}, {"abc": [0.96565491, 0.40798879, 0.87445268], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8941015183580248, -8.15256241279999, 9.073299355216571]}, {"abc": [0.12739901, 0.0856255, 0.37327486], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9363596457283637, -1.6522207351116263, 3.87296339693734]}, {"abc": [0.62639442, 0.09131639, 0.87454608], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9585522805700131, -4.941437609996608, 9.074033171710976]}, {"abc": [0.78668291, 0.75428691, 0.37315813], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9617624854509634, -8.153284979427683, 3.872230517149197]}, {"abc": [0.28217981, 0.75196459, 0.87442223], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.796785400773209, -6.490026174233661, 9.072898153755203]}, {"abc": [0.37287634, 0.91387274, 0.12752021], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8878350915162818, -6.507517902832974, 1.323559889035618]}, {"abc": [0.87383901, 0.90816108, 0.62626384], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8651226727177534, -9.746421476343874, 6.498400947637983]}, {"abc": [0.04192777, 0.58557292, 0.12754506], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8957649366785738, -3.28005699965244, 1.3235805600907036]}, {"abc": [0.53463022, 0.59147436, 0.62634915], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.9293640512649357, -6.535466495653192, 6.499050837961606]}, {"abc": [0.71358862, 0.24519783, 0.1276385], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.963188637596909, -4.902478944576985, 1.3246329079179975]}, {"abc": [0.21812138, 0.24744122, 0.62640794], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8521508553480461, -3.30173939574212, 6.499422101696144]}, {"abc": [0.25014748, 0.49971084, 0.75040418], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8244685354780015, -4.895888578011274, 7.786046985762389]}, {"abc": [0.50003239, 0.99976645, 0.50022863], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824038611857374, -8.158937463273649, 5.190646253257276]}, {"abc": [0.00024194, 0.99969504, 0.00054868], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8244597072064934, -4.895934717053364, 0.0060885601523424]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr6O11\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.63388200\n_cell_length_b   3.63705300\n_cell_length_c   15.77837300\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   Zr6O11\n_chemical_formula_sum   'Zr6 O11'\n_cell_volume   208.53678272\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  Zr  Zr0  1  0.00000000  0.50000000  0.07566100  1.0\n  Zr  Zr1  1  0.00000000  0.50000000  0.41089600  1.0\n  Zr  Zr2  1  0.00000000  0.50000000  0.74545500  1.0\n  Zr  Zr3  1  0.50000000  0.00000000  0.24314300  1.0\n  Zr  Zr4  1  0.50000000  0.00000000  0.57867100  1.0\n  Zr  Zr5  1  0.50000000  0.00000000  0.91096900  1.0\n  O  O6  1  0.00000000  0.00000000  0.13797500  1.0\n  O  O7  1  0.00000000  0.00000000  0.64468600  1.0\n  O  O8  1  0.00000000  0.00000000  0.47695800  1.0\n  O  O9  1  0.00000000  0.00000000  0.81249100  1.0\n  O  O10  1  0.00000000  0.00000000  0.30833100  1.0\n  O  O11  1  0.50000000  0.50000000  0.67821100  1.0\n  O  O12  1  0.50000000  0.50000000  0.00892700  1.0\n  O  O13  1  0.50000000  0.50000000  0.17741200  1.0\n  O  O14  1  0.50000000  0.50000000  0.34458600  1.0\n  O  O15  1  0.50000000  0.50000000  0.51130700  1.0\n  O  O16  1  0.50000000  0.50000000  0.84451000  1.0\n", "composition": {"O": 11.0, "Zr": 6.0}, "description": "", "elements": ["O", "Zr"], "formula": "Zr6O11", "identifiers": {"materials_project_id": "mp-761151"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.3600000000000003, "density": 5.759799288422903, "energy_above_hull": 0.08387070720588063, "formation_energy_per_atom": -3.6230431202941173, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002422, "volume": 208.53678271832567}, "record_id": "mp-761151", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.633882, "alpha": 90.0, "b": 3.637053, "beta": 90.0, "c": 15.778373, "gamma": 90.0, "matrix": [[3.633882, 0.0, 0.0], [0.0, 3.637053, 0.0], [0.0, 0.0, 15.778373]], "pbc": [true, true, true], "volume": 208.53678271832567}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.075661], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 1.8185265, 1.193807479553]}, {"abc": [0.0, 0.5, 0.410896], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 1.8185265, 6.483270352208]}, {"abc": [0.0, 0.5, 0.745455], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 1.8185265, 11.762067044715]}, {"abc": [0.5, 0.0, 0.243143], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.816941, 0.0, 3.836400946339]}, {"abc": [0.5, 0.0, 0.578671], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.816941, 0.0, 9.130486882283002]}, {"abc": [0.5, 0.0, 0.910969], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.816941, 0.0, 14.373608673437001]}, {"abc": [0.0, 0.0, 0.137975], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.1770210146749998]}, {"abc": [0.0, 0.0, 0.644686], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 10.172096175878]}, {"abc": [0.0, 0.0, 0.476958], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 7.525621229334]}, {"abc": [0.0, 0.0, 0.812491], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 12.819786057143]}, {"abc": [0.0, 0.0, 0.308331], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 4.864961525463]}, {"abc": [0.5, 0.5, 0.678211], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 10.701066130703]}, {"abc": [0.5, 0.5, 0.008927], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 0.140853535771]}, {"abc": [0.5, 0.5, 0.177412], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 2.799272710676]}, {"abc": [0.5, 0.5, 0.344586], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 5.437006438578]}, {"abc": [0.5, 0.5, 0.511307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 8.067592563510999]}, {"abc": [0.5, 0.5, 0.84451], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.816941, 1.8185265, 13.324993782229999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 -2", "number": 25, "point_group": "mm2", "symbol": "Pmm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.27064039\n_cell_length_b   3.27064039\n_cell_length_c   3.27064039\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO\n_chemical_formula_sum   'Zr1 O1'\n_cell_volume   24.73907117\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"O": 1.0, "Zr": 1.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO", "identifiers": {"materials_project_id": "mp-10197"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.197062638088304, "energy_above_hull": 0.3467296037499974, "formation_energy_per_atom": -2.5599047675000017, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0023518, "volume": 24.73907116775216}, "record_id": "mp-10197", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.270640391991758, "alpha": 59.99999999999999, "b": 3.270640391991758, "beta": 59.99999999999999, "c": 3.270640391991758, "gamma": 59.99999999999999, "matrix": [[0.0, 2.312692, 2.312692], [2.312692, 0.0, 2.312692], [2.312692, 2.312692, 0.0]], "pbc": [true, true, true], "volume": 24.73907116775216}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.312692, 2.312692, 2.312692]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.55438820\n_cell_length_b   3.55438820\n_cell_length_c   3.55438820\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO\n_chemical_formula_sum   'Zr1 O1'\n_cell_volume   31.75262087\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"O": 1.0, "Zr": 1.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO", "identifiers": {"materials_project_id": "mp-33088"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.60736845995719, "energy_above_hull": 0.4247791987499987, "formation_energy_per_atom": -2.4818551725000004, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0062421, "volume": 31.752620872678666}, "record_id": "mp-33088", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.554388201146296, "alpha": 59.99999999999999, "b": 3.554388201146296, "beta": 59.99999999999999, "c": 3.554388201146296, "gamma": 59.99999999999999, "matrix": [[0.0, 2.513332, 2.513332], [2.513332, 0.0, 2.513332], [2.513332, 2.513332, 0.0]], "pbc": [true, true, true], "volume": 31.752620872678666}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.002}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.256666, 1.256666, 1.256666]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.38795400\n_cell_length_b   5.63273600\n_cell_length_c   6.58922100\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   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   125.74507254\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  Zr  Zr0  1  0.25000000  0.25153700  0.60841600  1.0\n  Zr  Zr1  1  0.75000000  0.74846300  0.39158400  1.0\n  Zr  Zr2  1  0.25000000  0.75153700  0.89158400  1.0\n  Zr  Zr3  1  0.75000000  0.24846300  0.10841600  1.0\n  O  O4  1  0.75000000  0.47802200  0.84076300  1.0\n  O  O5  1  0.25000000  0.52197800  0.15923700  1.0\n  O  O6  1  0.75000000  0.97802200  0.65923700  1.0\n  O  O7  1  0.25000000  0.02197800  0.34076300  1.0\n  O  O8  1  0.75000000  0.36073700  0.42349800  1.0\n  O  O9  1  0.25000000  0.63926300  0.57650200  1.0\n  O  O10  1  0.75000000  0.86073700  0.07650200  1.0\n  O  O11  1  0.25000000  0.13926300  0.92349800  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-963"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8590999999999998, "density": 6.508923791681797, "energy_above_hull": 0.10306952583333384, "formation_energy_per_atom": -3.7105482291666654, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 4.86e-05, "volume": 125.74507253761895}, "record_id": "mp-963", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.387954, "alpha": 90.0, "b": 5.632736, "beta": 90.0, "c": 6.589221, "gamma": 90.0, "matrix": [[3.387954, 0.0, 0.0], [0.0, 5.632736, 0.0], [0.0, 0.0, 6.589221]], "pbc": [true, true, true], "volume": 125.74507253761895}, "properties": {}, "sites": [{"abc": [0.25, 0.251537, 0.608416], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8469885, 1.4168415152320002, 4.008987483936]}, {"abc": [0.75, 0.748463, 0.391584], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.5409655, 4.215894484768, 2.580233516064]}, {"abc": [0.25, 0.751537, 0.891584], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8469885, 4.233209515232001, 5.874844016064]}, {"abc": [0.75, 0.248463, 0.108416], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.5409655, 1.399526484768, 0.714376983936]}, {"abc": [0.75, 0.478022, 0.840763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5409655, 2.692571728192, 5.539973215623]}, {"abc": [0.25, 0.521978, 0.159237], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8469885, 2.9401642718080003, 1.049247784377]}, {"abc": [0.75, 0.978022, 0.659237], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5409655, 5.508939728192, 4.343858284377]}, {"abc": [0.25, 0.021978, 0.340763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8469885, 0.12379627180800001, 2.245362715623]}, {"abc": [0.75, 0.360737, 0.423498], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5409655, 2.031936286432, 2.790521915058]}, {"abc": [0.25, 0.639263, 0.576502], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8469885, 3.6007997135680005, 3.7986990849419997]}, {"abc": [0.75, 0.860737, 0.076502], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5409655, 4.8483042864320005, 0.504088584942]}, {"abc": [0.25, 0.139263, 0.923498], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8469885, 0.784431713568, 6.085132415058]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.59927610\n_cell_length_b   3.59927624\n_cell_length_c   3.59927642\n_cell_angle_alpha   60.00000776\n_cell_angle_beta   60.00000643\n_cell_angle_gamma   59.99999495\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr1 O2'\n_cell_volume   32.97088283\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.25000000  0.25000000  0.25000000  1.0\n  O  O2  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"O": 2.0, "Zr": 1.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-1565"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.1239999999999997, "density": 6.2059689031905565, "energy_above_hull": 0.05567256666666509, "formation_energy_per_atom": -3.757945188333334, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 32.97088283451112}, "record_id": "mp-1565", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.599276100080759, "alpha": 60.0000077610302, "b": 3.599276244447326, "beta": 60.00000643420613, "c": 3.59927642, "gamma": 59.99999495076849, "matrix": [[3.11706474, 0.0, 1.7996377], [1.03902225, 2.93879676, 1.7996377], [-0.0, -0.0, 3.59927642]], "pbc": [true, true, true], "volume": 32.97088283451112}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0390217475, 0.73469919, 1.799637955]}, {"abc": [0.75, 0.75, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1170652425, 2.20409757, 5.398913865]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.60016846\n_cell_length_b   3.60016846\n_cell_length_c   5.22515604\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   ZrO2\n_chemical_formula_sum   'Zr2 O4'\n_cell_volume   67.72436008\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  Zr  Zr0  1  0.75000000  0.25000000  0.25000000  1.0\n  Zr  Zr1  1  0.25000000  0.75000000  0.75000000  1.0\n  O  O2  1  0.75000000  0.75000000  0.55177491  1.0\n  O  O3  1  0.75000000  0.75000000  0.05177491  1.0\n  O  O4  1  0.25000000  0.25000000  0.94822509  1.0\n  O  O5  1  0.25000000  0.25000000  0.44822509  1.0\n", "composition": {"O": 4.0, "Zr": 2.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-2574"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8825, "density": 6.042619622733896, "energy_above_hull": 0.027125123333330947, "formation_energy_per_atom": -3.786492631666667, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 67.72436008114629}, "record_id": "mp-2574", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.60016846, "alpha": 90.0, "b": 3.60016846, "beta": 90.0, "c": 5.22515604, "gamma": 90.0, "matrix": [[3.60016846, 0.0, 0.0], [0.0, 3.60016846, 0.0], [-0.0, 0.0, 5.22515604]], "pbc": [true, true, true], "volume": 67.72436008114629}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.700126345, 0.900042115, 1.30628901]}, {"abc": [0.25, 0.75, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.900042115, 2.700126345, 3.91886703]}, {"abc": [0.75, 0.75, 0.55177491], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.700126345, 2.700126345, 2.8831100037069564]}, {"abc": [0.75, 0.75, 0.05177491], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.700126345, 2.700126345, 0.2705319837069564]}, {"abc": [0.25, 0.25, 0.94822509], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.900042115, 0.900042115, 4.954624056293043]}, {"abc": [0.25, 0.25, 0.44822509], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.900042115, 0.900042115, 2.3420460362930435]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4n 2n -1n", "number": 137, "point_group": "4/mmm", "symbol": "P4_2/nmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.15398784\n_cell_length_b   5.22810872\n_cell_length_c   5.32969616\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   99.43692258\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   141.66836533\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  Zr  Zr0  1  0.72369083  0.95785343  0.79040241  1.0\n  Zr  Zr1  1  0.72369083  0.54214657  0.29040241  1.0\n  Zr  Zr2  1  0.27630917  0.45785343  0.70959759  1.0\n  Zr  Zr3  1  0.27630917  0.04214657  0.20959759  1.0\n  O  O4  1  0.06920860  0.16628806  0.84382813  1.0\n  O  O5  1  0.06920860  0.33371194  0.34382813  1.0\n  O  O6  1  0.55069697  0.25742044  0.02139567  1.0\n  O  O7  1  0.44930303  0.75742044  0.47860433  1.0\n  O  O8  1  0.55069697  0.24257956  0.52139567  1.0\n  O  O9  1  0.44930303  0.74257956  0.97860433  1.0\n  O  O10  1  0.93079140  0.66628806  0.65617187  1.0\n  O  O11  1  0.93079140  0.83371194  0.15617187  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-2858"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5322, "density": 5.777331392483834, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.813617754999999, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 141.66836532722778}, "record_id": "mp-2858", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.1539878367877705, "alpha": 90.0, "b": 5.22810872, "beta": 99.43692258379699, "c": 5.329696159145639, "gamma": 90.0, "matrix": [[5.08507902, 0.0, -0.83997737], [0.0, 5.22810872, 0.0], [-0.00532399, 0.0, 5.3296935]], "pbc": [true, true, true], "volume": 141.66836532722778}, "properties": {}, "sites": [{"abc": [0.72369083, 0.95785343, 0.79040241], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.6758169620725707, 5.007761869864909, 3.604718666884818]}, {"abc": [0.72369083, 0.54214657, 0.29040241], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.6784789570725707, 2.8344012101350904, 0.9398719168848181]}, {"abc": [0.27630917, 0.45785343, 0.70959759], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.4012760729274294, 2.3937075098649094, 3.5498442131151826]}, {"abc": [0.27630917, 0.04214657, 0.20959759], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.4039380679274294, 0.2203468501350904, 0.8849974631151821]}, {"abc": [0.0692086, 0.16628806, 0.84382813], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.34743866733773326, 0.8693720565178831, 4.4392116417687735]}, {"abc": [0.0692086, 0.33371194, 0.34382813], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.35010066233773324, 1.7446823034821166, 1.774364891768773]}, {"abc": [0.55069697, 0.25742044, 0.02139567], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.800223698191446, 1.3458220470702367, -0.34854062920042383]}, {"abc": [0.44930303, 0.75742044, 0.47860433], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.282193326808554, 3.9598764070702366, 2.1734100092004245]}, {"abc": [0.55069697, 0.24257956, 0.52139567], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.797561703191446, 1.2682323129297632, 2.316306120799576]}, {"abc": [0.44930303, 0.74257956, 0.97860433], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.279531331808554, 3.882286672929763, 4.838256759200424]}, {"abc": [0.9307914, 0.66628806, 0.65617187], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.729654367662268, 3.483426416517883, 2.7153512382312273]}, {"abc": [0.9307914, 0.83371194, 0.15617187], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.732316362662267, 4.358736663482117, 0.050504488231226996]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.07466648\n_cell_length_b   5.10110803\n_cell_length_c   5.28340254\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   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   136.76838738\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  Zr  Zr0  1  0.73353745  0.74905537  0.03027406  1.0\n  Zr  Zr1  1  0.26646255  0.74905537  0.53027406  1.0\n  Zr  Zr2  1  0.26646255  0.24905537  0.96972594  1.0\n  Zr  Zr3  1  0.73353745  0.24905537  0.46972594  1.0\n  O  O4  1  0.46329811  0.50083504  0.22987690  1.0\n  O  O5  1  0.93263965  0.60611058  0.36503085  1.0\n  O  O6  1  0.06736035  0.60611058  0.86503085  1.0\n  O  O7  1  0.53670189  0.50083504  0.72987690  1.0\n  O  O8  1  0.93263965  0.10611058  0.13496915  1.0\n  O  O9  1  0.53670189  0.00083504  0.77012310  1.0\n  O  O10  1  0.06736035  0.10611058  0.63496915  1.0\n  O  O11  1  0.46329811  0.00083504  0.27012310  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-556605"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7025, "density": 5.984314869866799, "energy_above_hull": 0.016660947500000134, "formation_energy_per_atom": -3.796956807499999, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 136.76838738017122}, "record_id": "mp-556605", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.07466648, "alpha": 90.0, "b": 5.10110803, "beta": 90.0, "c": 5.28340254, "gamma": 90.0, "matrix": [[5.07466648, 0.0, 0.0], [0.0, 5.10110803, 0.0], [0.0, 0.0, 5.28340254]], "pbc": [true, true, true], "volume": 136.76838738017122}, "properties": {}, "sites": [{"abc": [0.73353745, 0.74905537, 0.03027406], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.7224579093396764, 3.821012362821621, 0.15995004550011238]}, {"abc": [0.26646255, 0.74905537, 0.53027406], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.3522085706603242, 3.821012362821621, 2.8016513155001124]}, {"abc": [0.26646255, 0.24905537, 0.96972594], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.3522085706603242, 1.2704583478216211, 5.123452494499888]}, {"abc": [0.73353745, 0.24905537, 0.46972594], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.7224579093396764, 1.2704583478216211, 2.4817512244998876]}, {"abc": [0.46329811, 0.50083504, 0.2298769], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3510833890643528, 2.554813644249371, 1.214532197347326]}, {"abc": [0.93263965, 0.60611058, 0.36503085], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.732835169773932, 3.091835546705957, 1.928604920068359]}, {"abc": [0.06736035, 0.60611058, 0.86503085], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.341831310226068, 3.091835546705957, 4.570306190068359]}, {"abc": [0.53670189, 0.50083504, 0.7298769], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7235830909356475, 2.554813644249371, 3.856233467347326]}, {"abc": [0.93263965, 0.10611058, 0.13496915], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.732835169773932, 0.5412815317059574, 0.7130963499316411]}, {"abc": [0.53670189, 0.00083504, 0.7701231], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7235830909356475, 0.0042596292493712, 4.068870342652674]}, {"abc": [0.06736035, 0.10611058, 0.63496915], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.341831310226068, 0.5412815317059574, 3.3547976199316407]}, {"abc": [0.46329811, 0.00083504, 0.2701231], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3510833890643528, 0.0042596292493712, 1.427169072652674]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2ac", "number": 29, "point_group": "mm2", "symbol": "Pca2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.01519655\n_cell_length_b   6.05246234\n_cell_length_c   4.01521220\n_cell_angle_alpha   70.63919442\n_cell_angle_beta   89.99304067\n_cell_angle_gamma   109.36290097\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr2 O4'\n_cell_volume   86.18566787\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  Zr  Zr0  1  0.00007679  0.99999869  0.00008224  1.0\n  Zr  Zr1  1  0.74992708  0.50000079  0.74992522  1.0\n  O  O2  1  0.79846226  0.59694504  0.20147121  1.0\n  O  O3  1  0.20148128  0.40305751  0.79828097  1.0\n  O  O4  1  0.95152936  0.90307135  0.54854292  1.0\n  O  O5  1  0.54852421  0.09692760  0.95169844  1.0\n", "composition": {"O": 4.0, "Zr": 2.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-754403"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7263, "density": 4.748266820541787, "energy_above_hull": 0.04818585999999847, "formation_energy_per_atom": -3.7654318950000003, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 86.18566787212191}, "record_id": "mp-754403", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.015196545055587, "alpha": 70.63919441606258, "b": 6.0524623447196095, "beta": 89.99304066689504, "c": 4.015212200634598, "gamma": 109.36290096823534, "matrix": [[0.00024386, 4.01519653, 0.00024786], [2.00704288, -2.00714775, 5.3455998], [4.01521218, 0.00024386, -0.00032594]], "pbc": [true, true, true], "volume": 86.18566787212191}, "properties": {}, "sites": [{"abc": [7.679e-05, 0.99999869, 8.224e-05], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.0073704805495196, -2.0068367736398622, 5.345592789492126]}, {"abc": [0.74992708, 0.50000079, 0.74992522], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.014814780214783, 2.0077120254864593, 2.6727455693236837]}, {"abc": [0.79846226, 0.59694504, 0.20147121], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.007238661601377, 2.0078751325475683, 3.1911615257645685]}, {"abc": [0.20148128, 0.40305751, 0.79828097], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.014270312707184, 0.0001856307962000429, 2.1543738922951974]}, {"abc": [0.95152936, 0.90307135, 0.54854292], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.015251176735983, 2.0081135238996293, 4.827515081933554]}, {"abc": [0.54852421, 0.0969276, 0.95169844], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0159427805443375, 2.0081165715416693, 0.517961919795637]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw 2bw -1bw", "number": 141, "point_group": "4/mmm", "symbol": "I4_1/amd", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.82722696\n_cell_length_b   4.98428334\n_cell_length_c   5.38668645\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   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   156.45388531\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  Zr  Zr0  1  0.14359943  0.41734545  0.45706620  1.0\n  Zr  Zr1  1  0.35640057  0.91734545  0.95706620  1.0\n  Zr  Zr2  1  0.64359943  0.08265455  0.45706620  1.0\n  Zr  Zr3  1  0.85640057  0.58265455  0.95706620  1.0\n  O  O4  1  0.38241641  0.22274863  0.22044268  1.0\n  O  O5  1  0.11746744  0.72274516  0.19356113  1.0\n  O  O6  1  0.38253256  0.22274516  0.69356113  1.0\n  O  O7  1  0.11758359  0.72274863  0.72044268  1.0\n  O  O8  1  0.88241641  0.27725137  0.22044268  1.0\n  O  O9  1  0.61746744  0.77725484  0.19356113  1.0\n  O  O10  1  0.88253256  0.27725484  0.69356113  1.0\n  O  O11  1  0.61758359  0.77725137  0.72044268  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-754741"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4061000000000003, "density": 5.231350392660261, "energy_above_hull": 0.11354558666666392, "formation_energy_per_atom": -3.700072168333334, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 156.45388530563582}, "record_id": "mp-754741", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.82722696, "alpha": 90.0, "b": 4.98428334, "beta": 90.0, "c": 5.38668645, "gamma": 90.0, "matrix": [[5.82722696, 0.0, 0.0], [0.0, 4.98428334, 0.0], [0.0, 0.0, 5.38668645]], "pbc": [true, true, true], "volume": 156.45388530563582}, "properties": {}, "sites": [{"abc": [0.14359943, 0.41734545, 0.4570662], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8367864699366327, 2.0801679734598033, 2.4620723062929897]}, {"abc": [0.35640057, 0.91734545, 0.9570662], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.0768270100633672, 4.572309643459803, 5.15541553129299]}, {"abc": [0.64359943, 0.08265455, 0.4570662], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.7503999499366327, 0.411973696540197, 2.4620723062929897]}, {"abc": [0.85640057, 0.58265455, 0.9570662], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.990440490063367, 2.904115366540197, 5.15541553129299]}, {"abc": [0.38241641, 0.22274863, 0.22044268], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2284272142984136, 1.1102422855168244, 1.187455597357686]}, {"abc": [0.11746744, 0.72274516, 0.19356113], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6845094332901824, 3.6023666600536344, 1.0426531162176884]}, {"abc": [0.38253256, 0.22274516, 0.69356113], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2291040467098178, 1.1102249900536345, 3.7359963412176884]}, {"abc": [0.11758359, 0.72274863, 0.72044268], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6851862657015864, 3.6023839555168244, 3.880798822357686]}, {"abc": [0.88241641, 0.27725137, 0.22044268], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.142040694298414, 1.3818993844831757, 1.187455597357686]}, {"abc": [0.61746744, 0.77725484, 0.19356113], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.598122913290182, 3.874058349946366, 1.0426531162176884]}, {"abc": [0.88253256, 0.27725484, 0.69356113], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.142717526709817, 1.3819166799463656, 3.7359963412176884]}, {"abc": [0.61758359, 0.77725137, 0.72044268], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5987997457015863, 3.874041054483176, 3.880798822357686]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.42584038\n_cell_length_b   7.66609213\n_cell_length_c   3.44778885\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   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   143.41075045\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  Zr  Zr0  1  0.14395401  0.83043230  0.25000000  1.0\n  Zr  Zr1  1  0.35604599  0.33043230  0.25000000  1.0\n  Zr  Zr2  1  0.64395401  0.66956770  0.75000000  1.0\n  Zr  Zr3  1  0.85604599  0.16956770  0.75000000  1.0\n  O  O4  1  0.10844575  0.10998023  0.25000000  1.0\n  O  O5  1  0.13094916  0.35663633  0.75000000  1.0\n  O  O6  1  0.36905084  0.85663633  0.75000000  1.0\n  O  O7  1  0.39155425  0.60998023  0.25000000  1.0\n  O  O8  1  0.60844575  0.39001977  0.75000000  1.0\n  O  O9  1  0.63094916  0.14336367  0.25000000  1.0\n  O  O10  1  0.86905084  0.64336367  0.25000000  1.0\n  O  O11  1  0.89155425  0.89001977  0.75000000  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-755089"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.9595999999999996, "density": 5.7071390518488805, "energy_above_hull": 0.02797026166666683, "formation_energy_per_atom": -3.7856474933333324, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 143.41075044626993}, "record_id": "mp-755089", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.42584038, "alpha": 90.0, "b": 7.66609213, "beta": 90.0, "c": 3.44778885, "gamma": 90.0, "matrix": [[5.42584038, 0.0, 0.0], [0.0, 7.66609213, 0.0], [0.0, 0.0, 3.44778885]], "pbc": [true, true, true], "volume": 143.41075044626993}, "properties": {}, "sites": [{"abc": [0.14395401, 0.8304323, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.7810714803209238, 6.366170519527799, 0.8619472125]}, {"abc": [0.35604599, 0.3304323, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.9318487096790762, 2.533124454527799, 0.8619472125]}, {"abc": [0.64395401, 0.6695677, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.493991670320924, 5.132967675472201, 2.5858416374999997]}, {"abc": [0.85604599, 0.1695677, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.644768899679077, 1.299921610472201, 2.5858416374999997]}, {"abc": [0.10844575, 0.10998023, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.588409329389385, 0.8431185756585899, 0.8619472125]}, {"abc": [0.13094916, 0.35663633, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7105092400550809, 2.7340069626850827, 2.5858416374999997]}, {"abc": [0.36905084, 0.85663633, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0024109499449194, 6.567053027685082, 2.5858416374999997]}, {"abc": [0.39155425, 0.60998023, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.124510860610615, 4.67616464065859, 0.8619472125]}, {"abc": [0.60844575, 0.39001977, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3013295193893852, 2.98992748934141, 2.5858416374999997]}, {"abc": [0.63094916, 0.14336367, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.423429430055081, 1.099039102314917, 0.8619472125]}, {"abc": [0.86905084, 0.64336367, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.71533113994492, 4.932085167314917, 0.8619472125]}, {"abc": [0.89155425, 0.89001977, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.837431050610615, 6.82297355434141, 2.5858416374999997]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.47490963\n_cell_length_b   10.37387436\n_cell_length_c   3.79293296\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   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   136.72869387\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  Zr  Zr0  1  0.25000000  0.11925454  0.25005037  1.0\n  Zr  Zr1  1  0.25000000  0.61925454  0.24994963  1.0\n  Zr  Zr2  1  0.75000000  0.88074546  0.74994963  1.0\n  Zr  Zr3  1  0.75000000  0.38074546  0.75005037  1.0\n  O  O4  1  0.25000000  0.78437305  0.59873594  1.0\n  O  O5  1  0.25000000  0.28437305  0.90126406  1.0\n  O  O6  1  0.25000000  0.52650349  0.74006622  1.0\n  O  O7  1  0.25000000  0.02650349  0.75993378  1.0\n  O  O8  1  0.75000000  0.47349651  0.25993378  1.0\n  O  O9  1  0.75000000  0.97349651  0.24006622  1.0\n  O  O10  1  0.75000000  0.21562695  0.40126406  1.0\n  O  O11  1  0.75000000  0.71562695  0.09873594  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-755759"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.2112999999999996, "density": 5.98605216790313, "energy_above_hull": 0.02877601583333167, "formation_energy_per_atom": -3.784841739166667, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 136.72869386528643}, "record_id": "mp-755759", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.47490963, "alpha": 90.0, "b": 10.37387436, "beta": 90.0, "c": 3.79293296, "gamma": 90.0, "matrix": [[3.47490963, 0.0, 0.0], [0.0, 10.37387436, 0.0], [-0.0, 0.0, 3.79293296]], "pbc": [true, true, true], "volume": 136.72869386528643}, "properties": {}, "sites": [{"abc": [0.25, 0.11925454, 0.25005037], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8687274075, 1.2371316148195945, 0.9484242900331953]}, {"abc": [0.25, 0.61925454, 0.24994963], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8687274075, 6.424068794819595, 0.9480421899668048]}, {"abc": [0.75, 0.88074546, 0.74994963], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.6061822225, 9.136742745180406, 2.844508669966805]}, {"abc": [0.75, 0.38074546, 0.75005037], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.6061822225, 3.9498055651804056, 2.844890770033195]}, {"abc": [0.25, 0.78437305, 0.59873594], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8687274075, 8.136987472069999, 2.270965281162582]}, {"abc": [0.25, 0.28437305, 0.90126406], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8687274075, 2.9500502920699985, 3.418434158837418]}, {"abc": [0.25, 0.52650349, 0.74006622], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8687274075, 5.461881055361516, 2.8070215584206113]}, {"abc": [0.25, 0.02650349, 0.75993378], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8687274075, 0.27494387536151643, 2.8823778815793886]}, {"abc": [0.75, 0.47349651, 0.25993378], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6061822225, 4.911993304638483, 0.9859114015793888]}, {"abc": [0.75, 0.97349651, 0.24006622], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6061822225, 10.098930484638485, 0.9105550784206111]}, {"abc": [0.75, 0.21562695, 0.40126406], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6061822225, 2.236886887930002, 1.5219676788374175]}, {"abc": [0.75, 0.71562695, 0.09873594], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6061822225, 7.423824067930002, 0.3744988011625824]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.98555777\n_cell_length_b   6.92775531\n_cell_length_c   7.05674085\n_cell_angle_alpha   73.62863196\n_cell_angle_beta   89.98868509\n_cell_angle_gamma   73.28417246\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr4 O8'\n_cell_volume   178.34909867\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  Zr  Zr0  1  0.09884315  0.79711283  0.71061603  1.0\n  Zr  Zr1  1  0.19088238  0.61362765  0.28681806  1.0\n  Zr  Zr2  1  0.80528281  0.38420403  0.71090472  1.0\n  Zr  Zr3  1  0.89732075  0.20068029  0.28711606  1.0\n  O  O4  1  0.05655439  0.88116536  0.37697646  1.0\n  O  O5  1  0.64191756  0.71100146  0.70811748  1.0\n  O  O6  1  0.12810963  0.73950010  0.00341219  1.0\n  O  O7  1  0.25806729  0.47868044  0.64483383  1.0\n  O  O8  1  0.73808208  0.51912985  0.35302915  1.0\n  O  O9  1  0.86893842  0.25835021  0.99432824  1.0\n  O  O10  1  0.35425466  0.28684765  0.28962714  1.0\n  O  O11  1  0.93917387  0.11662713  0.62082064  1.0\n", "composition": {"O": 8.0, "Zr": 4.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-755769"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.1835, "density": 4.589118198145167, "energy_above_hull": 0.09111170749999964, "formation_energy_per_atom": -3.722506047499999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 178.34909866947189}, "record_id": "mp-755769", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.98555777379755, "alpha": 73.62863195904477, "b": 6.927755309856704, "beta": 89.98868509498912, "c": 7.056740853839962, "gamma": 73.28417246247236, "matrix": [[6.221e-05, 3.98555774, 0.0005153], [-6.63497724, 1.99270041, -0.0039666], [-2.08066079, 0.00055424, 6.74302913]], "pbc": [true, true, true], "volume": 178.3490986694719}, "properties": {}, "sites": [{"abc": [0.09884315, 0.79711283, 0.71061603], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-6.767370246096092, 1.9827459965142087, 4.788593696658671]}, {"abc": [0.19088238, 0.61362765, 0.28681806], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-4.668164708097693, 1.983707782822532, 1.9316868798440119]}, {"abc": [0.80528281, 0.38420403, 0.71090472], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-4.028286474252596, 3.9754986762211146, 4.792542214141089]}, {"abc": [0.89732075, 0.20068029, 0.28711606], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.9288444625640295, 3.976378487792118, 1.935698327214989]}, {"abc": [0.05655439, 0.88116536, 0.37697646], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.630868729102809, 1.9815082963784667, 2.538497163064471]}, {"abc": [0.64191756, 0.71100146, 0.70811748], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.190790846364972, 3.9756048675846283, 4.772367316829624]}, {"abc": [0.12810963, 0.7395001, 0.00341219], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.913657972718672, 1.9841923710522629, 0.020141210362773696]}, {"abc": [0.25806729, 0.47868044, 0.64483383], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.517698236413601, 1.9827661868492443, 4.346367547940702]}, {"abc": [0.73808208, 0.51912985, 0.35302915], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.178902733400446, 3.976334674513634, 2.3788069954219533]}, {"abc": [0.86893842, 0.25835021, 0.99432824], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.7829534879978217, 3.9785699112886945, 6.7042072791264715]}, {"abc": [0.35425466, 0.28684765, 0.28962714], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.505821424832928, 1.9836643548026787, 1.9520089793963962]}, {"abc": [0.93917387, 0.11662713, 0.62082064], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0654770903807744, 3.9758787001838902, 4.186233003146596]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.86736566\n_cell_length_b   7.61619627\n_cell_length_c   10.26541188\n_cell_angle_alpha   137.88669038\n_cell_angle_beta   18.50904529\n_cell_angle_gamma   129.72030719\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr2 O4'\n_cell_volume   77.21588012\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  Zr  Zr0  1  0.50367420  0.50110111  0.99876696  1.0\n  Zr  Zr1  1  0.50193212  0.00108407  0.99962813  1.0\n  O  O2  1  0.11337307  0.19525475  0.69367567  1.0\n  O  O3  1  0.50279984  0.69544451  0.69348026  1.0\n  O  O4  1  0.50274411  0.30688815  0.30481545  1.0\n  O  O5  1  0.89058266  0.80668241  0.30519152  1.0\n", "composition": {"O": 4.0, "Zr": 2.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-775909"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4353999999999996, "density": 5.299849545428078, "energy_above_hull": 0.06265508166666578, "formation_energy_per_atom": -3.750962673333332, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 77.21588012181509}, "record_id": "mp-775909", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.86736565563186, "alpha": 137.88669037764808, "b": 7.616196271685393, "beta": 18.509045289291638, "c": 10.265411876849662, "gamma": 129.72030719029962, "matrix": [[3.44065223, 3.44284118, -0.00229502], [-0.00031959, -6.87837262, 3.2702348], [6.88429058, 6.88008366, -3.26338368]], "pbc": [true, true, true], "volume": 77.21588012181509}, "properties": {}, "sites": [{"abc": [0.5036742, 0.50110111, 0.99876696], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.608609586862958, 5.158910363831821, -1.6217974515090687]}, {"abc": [0.50193212, 0.00108407, 0.99962813], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.60870404039071, 8.598141098183895, -3.2597769063253246]}, {"abc": [0.11337307, 0.19525475, 0.69367567], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.165479785208082, 3.8198371902806296, -1.6254611758388768]}, {"abc": [0.50279984, 0.69544451, 0.69348026], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.5038567549626425, 1.718735723494646, 0.010020739495994135]}, {"abc": [0.50274411, 0.30688815, 0.30481545], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.828107695880467, 1.7171328734085436, 0.007712735108431956]}, {"abc": [0.89058266, 0.80668241, 0.30519152], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1649545137288015, -0.38278435601511296, 1.640039959071121]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.07932247\n_cell_length_b   8.07932247\n_cell_length_c   5.02963387\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   ZrO2\n_chemical_formula_sum   'Zr10 O20'\n_cell_volume   328.31162212\n_cell_formula_units_Z   10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Zr  Zr0  1  0.07544133  0.88246232  0.75401964  1.0\n  Zr  Zr1  1  0.11753768  0.57544133  0.24598036  1.0\n  Zr  Zr2  1  0.25000000  0.25000000  0.81923190  1.0\n  Zr  Zr3  1  0.38246232  0.92455867  0.24598036  1.0\n  Zr  Zr4  1  0.42455867  0.61753768  0.75401964  1.0\n  Zr  Zr5  1  0.57544133  0.38246232  0.24598036  1.0\n  Zr  Zr6  1  0.61753768  0.07544133  0.75401964  1.0\n  Zr  Zr7  1  0.75000000  0.75000000  0.18076810  1.0\n  Zr  Zr8  1  0.88246232  0.42455867  0.75401964  1.0\n  Zr  Zr9  1  0.92455867  0.11753768  0.24598036  1.0\n  O  O10  1  0.04577105  0.14057327  0.61224102  1.0\n  O  O11  1  0.04316844  0.33922786  0.07602076  1.0\n  O  O12  1  0.14057327  0.45422895  0.61224102  1.0\n  O  O13  1  0.16077214  0.04316844  0.07602076  1.0\n  O  O14  1  0.25000000  0.75000000  0.50000000  1.0\n  O  O15  1  0.25000000  0.75000000  -0.00000000  1.0\n  O  O16  1  0.33922786  0.45683156  0.07602076  1.0\n  O  O17  1  0.35942673  0.04577105  0.61224102  1.0\n  O  O18  1  0.45683156  0.16077214  0.07602076  1.0\n  O  O19  1  0.45422895  0.35942673  0.61224102  1.0\n  O  O20  1  0.54577105  0.64057327  0.38775898  1.0\n  O  O21  1  0.54316844  0.83922786  0.92397924  1.0\n  O  O22  1  0.64057327  0.95422895  0.38775898  1.0\n  O  O23  1  0.66077214  0.54316844  0.92397924  1.0\n  O  O24  1  0.75000000  0.25000000  0.50000000  1.0\n  O  O25  1  0.75000000  0.25000000  -0.00000000  1.0\n  O  O26  1  0.83922786  0.95683156  0.92397924  1.0\n  O  O27  1  0.85942673  0.54577105  0.38775898  1.0\n  O  O28  1  0.95683156  0.66077214  0.92397924  1.0\n  O  O29  1  0.95422895  0.85942673  0.38775898  1.0\n", "composition": {"O": 20.0, "Zr": 10.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-775910"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3165999999999998, "density": 6.232379842724869, "energy_above_hull": 0.04733514133333294, "formation_energy_per_atom": -3.766282613666666, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 328.3116221174586}, "record_id": "mp-775910", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.079322470001005, "alpha": 90.0, "b": 8.079322470001005, "beta": 90.0, "c": 5.02963387, "gamma": 90.0, "matrix": [[8.07932247, 4.03e-06, 0.0], [-4.03e-06, 8.07932247, 0.0], [0.0, -0.0, 5.02963387]], "pbc": [true, true, true], "volume": 328.3116221174586}, "properties": {}, "sites": [{"abc": [0.07544133, 0.88246232, 0.75401964], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.6095112763125354, 7.129697954932889, 3.7924427199892063]}, {"abc": [0.11753768, 0.57544133, 0.24598036], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.9496225000671097, 4.649176541312535, 1.237191150010793]}, {"abc": [0.25, 0.25, 0.8192319], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.01982961, 2.0198316249999997, 4.120436511624453]}, {"abc": [0.38246232, 0.92455867, 0.24598036], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.09003268993289, 7.4698091786874645, 1.237191150010793]}, {"abc": [0.42455867, 0.61753768, 0.75401964], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.4301439136874645, 4.989287765067109, 3.7924427199892063]}, {"abc": [0.57544133, 0.38246232, 0.24598036], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.649174526312534, 3.09003873493289, 1.237191150010793]}, {"abc": [0.61753768, 0.07544133, 0.75401964], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.9892857500671095, 0.6095173213125354, 3.7924427199892063]}, {"abc": [0.75, 0.75, 0.1807681], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.059488829999999, 6.059494874999999, 0.9091973583755468]}, {"abc": [0.88246232, 0.42455867, 0.75401964], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [7.12969593993289, 3.4301499586874646, 3.7924427199892063]}, {"abc": [0.92455867, 0.11753768, 0.24598036], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [7.469807163687464, 0.9496285450671096, 1.237191150010793]}, {"abc": [0.04577105, 0.14057327, 0.61224102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3697985062302154, 1.1357369634497083, 3.079348170795347]}, {"abc": [0.04316844, 0.33922786, 0.07602076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.348770380198571, 2.740731445716827, 0.3823565893191412]}, {"abc": [0.14057327, 0.45422895, 0.61224102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1357349484497083, 3.6698627287697847, 3.079348170795347]}, {"abc": [0.16077214, 0.04316844, 0.07602076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2989297892831726, 0.348772395198571, 0.3823565893191412]}, {"abc": [0.25, 0.75, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0198275949999998, 6.059492859999999, 2.514816935]}, {"abc": [0.25, 0.75, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0198275949999998, 6.059492859999999, 0.0]}, {"abc": [0.33922786, 0.45683156, 0.07602076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.740729430716827, 3.690890854801429, 0.3823565893191412]}, {"abc": [0.35942673, 0.04577105, 0.61224102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9039242715502915, 0.36980052123021534, 3.079348170795347]}, {"abc": [0.45683156, 0.16077214, 0.07602076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.690888839801429, 1.2989318042831726, 0.3823565893191412]}, {"abc": [0.45422895, 0.35942673, 0.61224102], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6698607137697845, 2.9039262865502917, 3.079348170795347]}, {"abc": [0.54577105, 0.64057327, 0.38775898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.409457726230215, 5.175400213449708, 1.9502856992046522]}, {"abc": [0.54316844, 0.83922786, 0.92397924], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.38842960019857, 6.7803946957168275, 4.647277280680858]}, {"abc": [0.64057327, 0.95422895, 0.38775898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.175394168449708, 7.709525978769784, 1.9502856992046522]}, {"abc": [0.66077214, 0.54316844, 0.92397924], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.338589009283171, 4.38843564519857, 4.647277280680858]}, {"abc": [0.75, 0.25, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.059490844999999, 2.01983364, 2.514816935]}, {"abc": [0.75, 0.25, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.059490844999999, 2.01983364, 0.0]}, {"abc": [0.83922786, 0.95683156, 0.92397924], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.780388650716827, 7.730554104801429, 4.647277280680858]}, {"abc": [0.85942673, 0.54577105, 0.38775898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.9435834915502905, 4.409463771230215, 1.9502856992046522]}, {"abc": [0.95683156, 0.66077214, 0.92397924], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.7305480598014285, 5.3385950542831715, 4.647277280680858]}, {"abc": [0.95422895, 0.85942673, 0.38775898], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.7095199337697835, 6.943589536550291, 1.9502856992046522]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab -1ab", "number": 85, "point_group": "4/m", "symbol": "P4/n", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.80436811\n_cell_length_b   9.07986011\n_cell_length_c   6.14953453\n_cell_angle_alpha   46.82931720\n_cell_angle_beta   57.33931352\n_cell_angle_gamma   34.67035054\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr3 O6'\n_cell_volume   134.25316189\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  Zr  Zr0  1  0.88129233  0.13765855  0.17135438  1.0\n  Zr  Zr1  1  0.15111559  0.86850712  0.80560437  1.0\n  Zr  Zr2  1  0.01617908  0.50307181  0.48845389  1.0\n  O  O3  1  0.24648046  0.50325348  0.08447389  1.0\n  O  O4  1  0.06758358  0.16381003  0.74097243  1.0\n  O  O5  1  0.64406909  0.16076250  0.57690902  1.0\n  O  O6  1  0.96547924  0.84201615  0.23600053  1.0\n  O  O7  1  0.38838386  0.84551343  0.39986633  1.0\n  O  O8  1  0.78605978  0.50291194  0.89226916  1.0\n", "composition": {"O": 6.0, "Zr": 3.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-775935"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.825, "density": 4.57232300590925, "energy_above_hull": 0.13047356111110808, "formation_energy_per_atom": -3.6831441938888907, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 134.2531618942517}, "record_id": "mp-775935", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.804368108183966, "alpha": 46.82931719758555, "b": 9.079860111721175, "beta": 57.339313516215604, "c": 6.149534527133176, "gamma": 34.67035054311929, "matrix": [[5.79742825, 0.04182529, 0.28065186], [7.30056719, 4.51285368, 2.96306092], [3.06449716, 0.0070569, 5.33156471]], "pbc": [true, true, true], "volume": 134.25316189425172}, "properties": {}, "sites": [{"abc": [0.88129233, 0.13765855, 0.17135438], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.639329554866857, 0.6593024319522116, 1.5688139667390297]}, {"abc": [0.15111559, 0.86850712, 0.80560437], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [9.685448678983398, 3.931451075452126, 6.91098220673603]}, {"abc": [0.01617908, 0.50307181, 0.48845389], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [5.263372164446876, 2.2744131340320353, 4.099396631445976]}, {"abc": [0.24648046, 0.50325348, 0.08447389], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3618586222174685, 2.282014559703981, 2.010723929835079]}, {"abc": [0.06758358, 0.16381003, 0.74097243], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8584249937123496, 0.7473063678804156, 4.4548890145004325]}, {"abc": [0.64406909, 0.1607625, 0.57690902], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.675537823568551, 0.7565072054635241, 3.732936041141192]}, {"abc": [0.96547924, 0.84201615, 0.23600053], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.467715052848142, 3.8419425624890686, 4.024160789860541]}, {"abc": [0.38838386, 0.84551343, 0.39986633], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.649744400235031, 3.834744478344919, 4.74622166821635]}, {"abc": [0.78605978, 0.50291194, 0.89226916], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.96302389015962, 2.3087418316359796, 6.467958620220919]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.87813805\n_cell_length_b   5.84383528\n_cell_length_c   16.13703738\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   ZrO2\n_chemical_formula_sum   'Zr12 O24'\n_cell_volume   460.01909322\n_cell_formula_units_Z   12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Zr  Zr0  1  0.00245731  0.34759178  0.08426939  1.0\n  Zr  Zr1  1  0.00000000  0.01606326  0.25000000  1.0\n  Zr  Zr2  1  0.99754269  0.34759178  0.41573061  1.0\n  Zr  Zr3  1  0.00000000  0.98393674  0.75000000  1.0\n  Zr  Zr4  1  0.00245731  0.65240822  0.58426939  1.0\n  Zr  Zr5  1  0.99754269  0.65240822  0.91573061  1.0\n  Zr  Zr6  1  0.50245731  0.15240822  0.91573061  1.0\n  Zr  Zr7  1  0.49754269  0.15240822  0.58426939  1.0\n  Zr  Zr8  1  0.50000000  0.48393674  0.75000000  1.0\n  Zr  Zr9  1  0.50245731  0.84759178  0.41573061  1.0\n  Zr  Zr10  1  0.49754269  0.84759178  0.08426939  1.0\n  Zr  Zr11  1  0.50000000  0.51606326  0.25000000  1.0\n  O  O12  1  0.20414204  0.62890249  0.02996633  1.0\n  O  O13  1  0.20414204  0.37109751  0.52996633  1.0\n  O  O14  1  0.27892648  0.19486344  0.69547523  1.0\n  O  O15  1  0.27892648  0.80513656  0.19547523  1.0\n  O  O16  1  0.21299863  0.07190709  0.36178770  1.0\n  O  O17  1  0.21299863  0.92809291  0.86178770  1.0\n  O  O18  1  0.28700137  0.57190709  0.36178770  1.0\n  O  O19  1  0.28700137  0.42809291  0.86178770  1.0\n  O  O20  1  0.22107352  0.30513656  0.19547523  1.0\n  O  O21  1  0.22107352  0.69486344  0.69547523  1.0\n  O  O22  1  0.29585696  0.12890249  0.02996633  1.0\n  O  O23  1  0.29585696  0.87109751  0.52996633  1.0\n  O  O24  1  0.70414204  0.12890249  0.47003367  1.0\n  O  O25  1  0.70414204  0.87109751  0.97003367  1.0\n  O  O26  1  0.77892648  0.30513656  0.30452477  1.0\n  O  O27  1  0.77892648  0.69486344  0.80452477  1.0\n  O  O28  1  0.71299863  0.42809291  0.63821230  1.0\n  O  O29  1  0.71299863  0.57190709  0.13821230  1.0\n  O  O30  1  0.78700137  0.07190709  0.13821230  1.0\n  O  O31  1  0.78700137  0.92809291  0.63821230  1.0\n  O  O32  1  0.72107352  0.19486344  0.80452477  1.0\n  O  O33  1  0.72107352  0.80513656  0.30452477  1.0\n  O  O34  1  0.79585796  0.37109751  0.97003367  1.0\n  O  O35  1  0.79585796  0.62890249  0.47003367  1.0\n", "composition": {"O": 24.0, "Zr": 12.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-775980"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5759999999999996, "density": 5.337594285071898, "energy_above_hull": 0.06270777555555362, "formation_energy_per_atom": -3.750909979444446, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 460.01909321729374}, "record_id": "mp-775980", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.87813805, "alpha": 90.0, "b": 5.84383528, "beta": 90.0, "c": 16.13703738, "gamma": 90.0, "matrix": [[4.87813805, -0.0, 0.0], [-0.0, 5.84383528, 0.0], [0.0, 0.0, 16.13703738]], "pbc": [true, true, true], "volume": 460.01909321729374}, "properties": {}, "sites": [{"abc": [0.00245731, 0.34759178, 0.08426939], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.011987097411645498, 2.031269107001999, 1.359858296419798]}, {"abc": [0.0, 0.01606326, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0938710454998128, 4.034259345]}, {"abc": [0.99754269, 0.34759178, 0.41573061], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.866150952588354, 2.031269107001999, 6.708660393580201]}, {"abc": [0.0, 0.98393674, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 5.749964234500188, 12.102778035]}, {"abc": [0.00245731, 0.65240822, 0.58426939], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.011987097411645498, 3.8125661729980016, 9.428376986419797]}, {"abc": [0.99754269, 0.65240822, 0.91573061], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.866150952588354, 3.8125661729980016, 14.7771790835802]}, {"abc": [0.50245731, 0.15240822, 0.91573061], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4510561224116456, 0.8906485329980017, 14.7771790835802]}, {"abc": [0.49754269, 0.15240822, 0.58426939], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4270819275883544, 0.8906485329980017, 9.428376986419797]}, {"abc": [0.5, 0.48393674, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.439069025, 2.8280465945001874, 12.102778035]}, {"abc": [0.50245731, 0.84759178, 0.41573061], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4510561224116456, 4.953186747001999, 6.708660393580201]}, {"abc": [0.49754269, 0.84759178, 0.08426939], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4270819275883544, 4.953186747001999, 1.359858296419798]}, {"abc": [0.5, 0.51606326, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.439069025, 3.015788685499813, 4.034259345]}, {"abc": [0.20414204, 0.62890249, 0.02996633], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9958330529286219, 3.6752025587418475, 0.48356778735141537]}, {"abc": [0.20414204, 0.37109751, 0.52996633], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9958330529286219, 2.168632721258153, 8.552086477351416]}, {"abc": [0.27892648, 0.19486344, 0.69547523], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3606418752405638, 1.1387498454541634, 11.222909783374096]}, {"abc": [0.27892648, 0.80513656, 0.19547523], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3606418752405638, 4.705085434545837, 3.1543910933740973]}, {"abc": [0.21299863, 0.07190709, 0.3617877], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0390367216008713, 0.42021318942413527, 5.838181638524225]}, {"abc": [0.21299863, 0.92809291, 0.8617877], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0390367216008713, 5.423622090575866, 13.906700328524225]}, {"abc": [0.28700137, 0.57190709, 0.3617877], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4000323033991282, 3.342130829424135, 5.838181638524225]}, {"abc": [0.28700137, 0.42809291, 0.8617877], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4000323033991282, 2.5017044505758648, 13.906700328524225]}, {"abc": [0.22107352, 0.30513656, 0.19547523], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.078427149759436, 1.7831677945458368, 3.1543910933740973]}, {"abc": [0.22107352, 0.69486344, 0.69547523], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.078427149759436, 4.060667485454164, 11.222909783374096]}, {"abc": [0.29585696, 0.12890249, 0.02996633], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.443231093933328, 0.7532849187418473, 0.48356778735141537]}, {"abc": [0.29585696, 0.87109751, 0.52996633], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.443231093933328, 5.0905503612581535, 8.552086477351416]}, {"abc": [0.70414204, 0.12890249, 0.47003367], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.434902077928622, 0.7532849187418473, 7.584950902648584]}, {"abc": [0.70414204, 0.87109751, 0.97003367], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.434902077928622, 5.0905503612581535, 15.653469592648582]}, {"abc": [0.77892648, 0.30513656, 0.30452477], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7997109002405636, 1.7831677945458368, 4.914127596625902]}, {"abc": [0.77892648, 0.69486344, 0.80452477], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7997109002405636, 4.060667485454164, 12.982646286625902]}, {"abc": [0.71299863, 0.42809291, 0.6382123], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.478105746600871, 2.5017044505758648, 10.298855741475773]}, {"abc": [0.71299863, 0.57190709, 0.1382123], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.478105746600871, 3.342130829424135, 2.230337051475774]}, {"abc": [0.78700137, 0.07190709, 0.1382123], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.839101328399128, 0.42021318942413527, 2.230337051475774]}, {"abc": [0.78700137, 0.92809291, 0.6382123], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.839101328399128, 5.423622090575866, 10.298855741475773]}, {"abc": [0.72107352, 0.19486344, 0.80452477], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5174961747594358, 1.1387498454541634, 12.982646286625902]}, {"abc": [0.72107352, 0.80513656, 0.30452477], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5174961747594358, 4.705085434545837, 4.914127596625902]}, {"abc": [0.79585796, 0.37109751, 0.97003367], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8823049970713774, 2.168632721258153, 15.653469592648582]}, {"abc": [0.79585796, 0.62890249, 0.47003367], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8823049970713774, 3.6752025587418475, 7.584950902648584]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2n 2ab", "number": 60, "point_group": "mmm", "symbol": "Pbcn", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.28683600\n_cell_length_b   5.04827000\n_cell_length_c   20.08397800\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   ZrO2\n_chemical_formula_sum   'Zr8 O16'\n_cell_volume   333.25014462\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  Zr  Zr0  1  0.25000000  0.07491300  0.56944200  1.0\n  Zr  Zr1  1  0.75000000  0.57578900  0.68943100  1.0\n  Zr  Zr2  1  0.25000000  0.07578900  0.81056900  1.0\n  Zr  Zr3  1  0.75000000  0.57491300  0.93055800  1.0\n  Zr  Zr4  1  0.25000000  0.42508700  0.06944200  1.0\n  Zr  Zr5  1  0.75000000  0.92421100  0.18943100  1.0\n  Zr  Zr6  1  0.25000000  0.42421100  0.31056900  1.0\n  Zr  Zr7  1  0.75000000  0.92508700  0.43055800  1.0\n  O  O8  1  0.75000000  0.20722500  0.51250800  1.0\n  O  O9  1  0.25000000  0.39289100  0.63796300  1.0\n  O  O10  1  0.75000000  0.88402500  0.61912900  1.0\n  O  O11  1  0.75000000  0.25608200  0.76072300  1.0\n  O  O12  1  0.25000000  0.75608200  0.73927700  1.0\n  O  O13  1  0.25000000  0.38402500  0.88087100  1.0\n  O  O14  1  0.75000000  0.89289100  0.86203700  1.0\n  O  O15  1  0.25000000  0.70722500  0.98749200  1.0\n  O  O16  1  0.75000000  0.29277500  0.01250800  1.0\n  O  O17  1  0.25000000  0.10710900  0.13796300  1.0\n  O  O18  1  0.75000000  0.61597500  0.11912900  1.0\n  O  O19  1  0.75000000  0.24391800  0.26072300  1.0\n  O  O20  1  0.25000000  0.74391800  0.23927700  1.0\n  O  O21  1  0.25000000  0.11597500  0.38087100  1.0\n  O  O22  1  0.75000000  0.60710900  0.36203700  1.0\n  O  O23  1  0.25000000  0.79277500  0.48749200  1.0\n", "composition": {"O": 16.0, "Zr": 8.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-776386"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.6134000000000004, "density": 4.912016438940359, "energy_above_hull": 0.0882896758333338, "formation_energy_per_atom": -3.7253280791666654, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0037303, "volume": 333.2501446202098}, "record_id": "mp-776386", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.286836, "alpha": 90.0, "b": 5.04827, "beta": 90.0, "c": 20.083978, "gamma": 90.0, "matrix": [[3.286836, 0.0, 0.0], [0.0, 5.04827, 0.0], [0.0, 0.0, 20.083978]], "pbc": [true, true, true], "volume": 333.2501446202098}, "properties": {}, "sites": [{"abc": [0.25, 0.074913, 0.569442], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.821709, 0.37818105050999995, 11.436660600276]}, {"abc": [0.75, 0.575789, 0.689431], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.465127, 2.9067383350299996, 13.846517036518]}, {"abc": [0.25, 0.075789, 0.810569], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.821709, 0.38260333502999994, 16.279449963481998]}, {"abc": [0.75, 0.574913, 0.930558], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.465127, 2.9023160505099996, 18.689306399724]}, {"abc": [0.25, 0.425087, 0.069442], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.821709, 2.14595394949, 1.394671600276]}, {"abc": [0.75, 0.924211, 0.189431], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.465127, 4.66566666497, 3.8045280365179996]}, {"abc": [0.25, 0.424211, 0.310569], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.821709, 2.14153166497, 6.2374609634819995]}, {"abc": [0.75, 0.925087, 0.430558], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.465127, 4.670088949489999, 8.647317399723999]}, {"abc": [0.75, 0.207225, 0.512508], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 1.04612775075, 10.293199396823999]}, {"abc": [0.25, 0.392891, 0.637963], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 1.9834198485699999, 12.812834856813998]}, {"abc": [0.75, 0.884025, 0.619129], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 4.46279688675, 12.434573215162]}, {"abc": [0.75, 0.256082, 0.760723], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 1.2927710781399997, 15.278343996094]}, {"abc": [0.25, 0.756082, 0.739277], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 3.8169060781399997, 14.847623003905998]}, {"abc": [0.25, 0.384025, 0.880871], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 1.9386618867499998, 17.691393784838]}, {"abc": [0.75, 0.892891, 0.862037], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 4.50755484857, 17.313132143186]}, {"abc": [0.25, 0.707225, 0.987492], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 3.5702627507499995, 19.832767603176]}, {"abc": [0.75, 0.292775, 0.012508], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 1.4780072492499998, 0.251210396824]}, {"abc": [0.25, 0.107109, 0.137963], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 0.5407151514299999, 2.7708458568139998]}, {"abc": [0.75, 0.615975, 0.119129], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 3.10960811325, 2.3925842151619996]}, {"abc": [0.75, 0.243918, 0.260723], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 1.2313639218599999, 5.236354996093999]}, {"abc": [0.25, 0.743918, 0.239277], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 3.7554989218599997, 4.8056340039059995]}, {"abc": [0.25, 0.115975, 0.380871], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 0.58547311325, 7.649404784838]}, {"abc": [0.75, 0.607109, 0.362037], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.465127, 3.06485015143, 7.271143143185999]}, {"abc": [0.25, 0.792775, 0.487492], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.821709, 4.002142249249999, 9.790778603176]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.21635077\n_cell_length_b   5.21884202\n_cell_length_c   5.31038101\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   ZrO2\n_chemical_formula_sum   'Zr8 O16'\n_cell_volume   283.13634937\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  Zr  Zr0  1  0.13815356  0.54093797  0.84118113  1.0\n  Zr  Zr1  1  0.13815356  0.95906203  0.34118113  1.0\n  Zr  Zr2  1  0.36184644  0.45906203  0.34118113  1.0\n  Zr  Zr3  1  0.36184644  0.04093797  0.84118113  1.0\n  Zr  Zr4  1  0.63815356  0.95906203  0.15881887  1.0\n  Zr  Zr5  1  0.63815356  0.54093797  0.65881887  1.0\n  Zr  Zr6  1  0.86184644  0.45906203  0.15881887  1.0\n  Zr  Zr7  1  0.86184644  0.04093797  0.65881887  1.0\n  O  O8  1  0.03380397  0.83463440  0.66986895  1.0\n  O  O9  1  0.03380397  0.66536560  0.16986895  1.0\n  O  O10  1  0.22457427  0.24891431  0.08711387  1.0\n  O  O11  1  0.22457427  0.25108569  0.58711387  1.0\n  O  O12  1  0.27542573  0.74891431  0.08711387  1.0\n  O  O13  1  0.27542573  0.75108569  0.58711387  1.0\n  O  O14  1  0.46619603  0.16536560  0.16986895  1.0\n  O  O15  1  0.46619603  0.33463440  0.66986895  1.0\n  O  O16  1  0.53380397  0.66536560  0.33013105  1.0\n  O  O17  1  0.53380397  0.83463440  0.83013105  1.0\n  O  O18  1  0.72457427  0.24891431  0.41288613  1.0\n  O  O19  1  0.72457427  0.25108569  0.91288613  1.0\n  O  O20  1  0.77542573  0.74891431  0.41288613  1.0\n  O  O21  1  0.77542573  0.75108569  0.91288613  1.0\n  O  O22  1  0.96619603  0.16536560  0.33013105  1.0\n  O  O23  1  0.96619603  0.33463440  0.83013105  1.0\n", "composition": {"O": 16.0, "Zr": 8.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-776404"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4628999999999994, "density": 5.781420126013742, "energy_above_hull": 0.009497303333333207, "formation_energy_per_atom": -3.804120451666666, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 283.1363493699907}, "record_id": "mp-776404", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.21635077, "alpha": 90.0, "b": 5.21884202, "beta": 90.0, "c": 5.31038101, "gamma": 90.0, "matrix": [[10.21635077, 0.0, 0.0], [0.0, 5.21884202, -0.0], [0.0, 0.0, 5.31038101]], "pbc": [true, true, true], "volume": 283.1363493699907}, "properties": {}, "sites": [{"abc": [0.13815356, 0.54093797, 0.84118113], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.4114252290842413, 2.8230698080494996, 4.466992298722342]}, {"abc": [0.13815356, 0.95906203, 0.34118113], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.4114252290842413, 5.005193221950501, 1.8118017937223414]}, {"abc": [0.36184644, 0.45906203, 0.34118113], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.6967501559157587, 2.3957722119505007, 1.8118017937223414]}, {"abc": [0.36184644, 0.04093797, 0.84118113], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.6967501559157587, 0.2136487980494994, 4.466992298722342]}, {"abc": [0.63815356, 0.95906203, 0.15881887], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.519600614084242, 5.005193221950501, 0.8433887112776588]}, {"abc": [0.63815356, 0.54093797, 0.65881887], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.519600614084242, 2.8230698080494996, 3.4985792162776588]}, {"abc": [0.86184644, 0.45906203, 0.15881887], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.80492554091576, 2.3957722119505007, 0.8433887112776588]}, {"abc": [0.86184644, 0.04093797, 0.65881887], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.80492554091576, 0.2136487980494994, 3.4985792162776588]}, {"abc": [0.03380397, 0.8346344, 0.66986895], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3453532149385569, 4.355825078057488, 3.5572593512686397]}, {"abc": [0.03380397, 0.6653656, 0.16986895], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3453532149385569, 3.472437951942512, 0.9020688462686395]}, {"abc": [0.22457427, 0.24891431, 0.08711387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.294329516236688, 1.2990444604073064, 0.4626078409556087]}, {"abc": [0.22457427, 0.25108569, 0.58711387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.294329516236688, 1.3103765495926938, 3.117798345955609]}, {"abc": [0.27542573, 0.74891431, 0.08711387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.813845868763312, 3.908465470407306, 0.4626078409556087]}, {"abc": [0.27542573, 0.75108569, 0.58711387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.813845868763312, 3.9197975595926944, 3.117798345955609]}, {"abc": [0.46619603, 0.1653656, 0.16986895], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.762822170061443, 0.8630169419425121, 0.9020688462686395]}, {"abc": [0.46619603, 0.3346344, 0.66986895], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.762822170061443, 1.7464040680574882, 3.5572593512686397]}, {"abc": [0.53380397, 0.6653656, 0.33013105], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.453528599938557, 3.472437951942512, 1.7531216587313605]}, {"abc": [0.53380397, 0.8346344, 0.83013105], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.453528599938557, 4.355825078057488, 4.4083121637313605]}, {"abc": [0.72457427, 0.24891431, 0.41288613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.4025049012366875, 1.2990444604073064, 2.1925826640443917]}, {"abc": [0.72457427, 0.25108569, 0.91288613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.4025049012366875, 1.3103765495926938, 4.847773169044391]}, {"abc": [0.77542573, 0.74891431, 0.41288613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.922021253763313, 3.908465470407306, 2.1925826640443917]}, {"abc": [0.77542573, 0.75108569, 0.91288613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.922021253763313, 3.9197975595926944, 4.847773169044391]}, {"abc": [0.96619603, 0.1653656, 0.33013105], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.870997555061443, 0.8630169419425121, 1.7531216587313605]}, {"abc": [0.96619603, 0.3346344, 0.83013105], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.870997555061443, 1.7464040680574882, 4.4083121637313605]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.98216084\n_cell_length_b   5.78364155\n_cell_length_c   5.55401636\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   ZrO2\n_chemical_formula_sum   'Zr8 O16'\n_cell_volume   320.65136055\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  Zr  Zr0  1  0.12977585  0.09335512  0.85147336  1.0\n  Zr  Zr1  1  0.12977585  0.40664488  0.35147336  1.0\n  Zr  Zr2  1  0.37022415  0.59335512  0.85147336  1.0\n  Zr  Zr3  1  0.37022415  0.90664488  0.35147336  1.0\n  Zr  Zr4  1  0.62977585  0.09335512  0.64852664  1.0\n  Zr  Zr5  1  0.62977585  0.40664488  0.14852664  1.0\n  Zr  Zr6  1  0.87022415  0.59335512  0.64852664  1.0\n  Zr  Zr7  1  0.87022415  0.90664488  0.14852664  1.0\n  O  O8  1  0.01519937  0.15401810  0.17106532  1.0\n  O  O9  1  0.01519937  0.34598190  0.67106532  1.0\n  O  O10  1  0.23182205  0.12351408  0.52352833  1.0\n  O  O11  1  0.23182205  0.37648592  0.02352833  1.0\n  O  O12  1  0.26817795  0.62351408  0.52352833  1.0\n  O  O13  1  0.26817795  0.87648592  0.02352833  1.0\n  O  O14  1  0.48480063  0.84598190  0.67106532  1.0\n  O  O15  1  0.48480063  0.65401810  0.17106532  1.0\n  O  O16  1  0.51519937  0.15401810  0.32893468  1.0\n  O  O17  1  0.51519937  0.34598190  0.82893468  1.0\n  O  O18  1  0.73182205  0.12351408  0.97647167  1.0\n  O  O19  1  0.73182205  0.37648592  0.47647167  1.0\n  O  O20  1  0.76817795  0.62351408  0.97647167  1.0\n  O  O21  1  0.76817795  0.87648592  0.47647167  1.0\n  O  O22  1  0.98480063  0.65401810  0.32893468  1.0\n  O  O23  1  0.98480063  0.84598190  0.82893468  1.0\n", "composition": {"O": 16.0, "Zr": 8.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-776427"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5894999999999997, "density": 5.105015571608206, "energy_above_hull": 0.060921093333330845, "formation_energy_per_atom": -3.752696661666667, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 320.6513605477699}, "record_id": "mp-776427", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.98216084, "alpha": 90.0, "b": 5.78364155, "beta": 90.0, "c": 5.55401636, "gamma": 90.0, "matrix": [[9.98216084, 0.0, 0.0], [0.0, 5.78364155, -0.0], [0.0, -0.0, 5.55401636]], "pbc": [true, true, true], "volume": 320.6513605477699}, "properties": {}, "sites": [{"abc": [0.12977585, 0.09335512, 0.85147336], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.2954434078477142, 0.5399325509372359, 4.72909697154417]}, {"abc": [0.12977585, 0.40664488, 0.35147336], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.2954434078477142, 2.3518882240627637, 1.9520887915441698]}, {"abc": [0.37022415, 0.59335512, 0.85147336], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.695637012152286, 3.431753325937236, 4.72909697154417]}, {"abc": [0.37022415, 0.90664488, 0.35147336], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.695637012152286, 5.243708999062764, 1.9520887915441698]}, {"abc": [0.62977585, 0.09335512, 0.64852664], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.286523827847715, 0.5399325509372359, 3.6019275684558307]}, {"abc": [0.62977585, 0.40664488, 0.14852664], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [6.286523827847715, 2.3518882240627637, 0.8249193884558303]}, {"abc": [0.87022415, 0.59335512, 0.64852664], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.686717432152287, 3.431753325937236, 3.6019275684558307]}, {"abc": [0.87022415, 0.90664488, 0.14852664], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.686717432152287, 5.243708999062764, 0.8249193884558303]}, {"abc": [0.01519937, 0.1540181, 0.17106532], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1517225560066708, 0.8907854826120549, 0.9500995859086352]}, {"abc": [0.01519937, 0.3459819, 0.67106532], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1517225560066708, 2.001035292387945, 3.7271077659086354]}, {"abc": [0.23182205, 0.12351408, 0.52352833], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.314084989358522, 0.7143611650980239, 2.907684909743479]}, {"abc": [0.23182205, 0.37648592, 0.02352833], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.314084989358522, 2.177459609901976, 0.1306767297434788]}, {"abc": [0.26817795, 0.62351408, 0.52352833], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6769954306414783, 3.6061819400980237, 2.907684909743479]}, {"abc": [0.26817795, 0.87648592, 0.02352833], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6769954306414783, 5.069280384901976, 0.1306767297434788]}, {"abc": [0.48480063, 0.8459819, 0.67106532], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.83935786399333, 4.892856067387944, 3.7271077659086354]}, {"abc": [0.48480063, 0.6540181, 0.17106532], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.83935786399333, 3.782606257612055, 0.9500995859086352]}, {"abc": [0.51519937, 0.1540181, 0.32893468], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.142802976006672, 0.8907854826120549, 1.8269085940913647]}, {"abc": [0.51519937, 0.3459819, 0.82893468], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.142802976006672, 2.001035292387945, 4.603916774091365]}, {"abc": [0.73182205, 0.12351408, 0.97647167], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.305165409358523, 0.7143611650980239, 5.423339630256522]}, {"abc": [0.73182205, 0.37648592, 0.47647167], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.305165409358523, 2.177459609901976, 2.6463314502565214]}, {"abc": [0.76817795, 0.62351408, 0.97647167], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.668075850641478, 3.6061819400980237, 5.423339630256522]}, {"abc": [0.76817795, 0.87648592, 0.47647167], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.668075850641478, 5.069280384901976, 2.6463314502565214]}, {"abc": [0.98480063, 0.6540181, 0.32893468], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.83043828399333, 3.782606257612055, 1.8269085940913647]}, {"abc": [0.98480063, 0.8459819, 0.82893468], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.83043828399333, 4.892856067387944, 4.603916774091365]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.61613100\n_cell_length_b   3.67026200\n_cell_length_c   67.48696000\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   ZrO2\n_chemical_formula_sum   'Zr24 O48'\n_cell_volume   895.69693444\n_cell_formula_units_Z   24\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  Zr  Zr0  1  0.50000000  0.00000000  0.83223500  1.0\n  Zr  Zr1  1  0.50000000  0.00000000  0.75273500  1.0\n  Zr  Zr2  1  0.50000000  0.00000000  0.67382700  1.0\n  Zr  Zr3  1  0.50000000  0.00000000  0.59592900  1.0\n  Zr  Zr4  1  0.50000000  0.00000000  0.51956000  1.0\n  Zr  Zr5  1  0.50000000  0.00000000  0.44287100  1.0\n  Zr  Zr6  1  0.50000000  0.00000000  0.36574700  1.0\n  Zr  Zr7  1  0.50000000  0.00000000  0.28848800  1.0\n  Zr  Zr8  1  0.50000000  0.00000000  0.20977300  1.0\n  Zr  Zr9  1  0.50000000  0.00000000  0.13058100  1.0\n  Zr  Zr10  1  0.50000000  0.00000000  0.05091500  1.0\n  Zr  Zr11  1  0.00000000  0.50000000  0.94356200  1.0\n  Zr  Zr12  1  0.00000000  0.50000000  0.79218200  1.0\n  Zr  Zr13  1  0.00000000  0.50000000  0.87189700  1.0\n  Zr  Zr14  1  0.00000000  0.50000000  0.63457000  1.0\n  Zr  Zr15  1  0.00000000  0.50000000  0.71298100  1.0\n  Zr  Zr16  1  0.00000000  0.50000000  0.48124400  1.0\n  Zr  Zr17  1  0.00000000  0.50000000  0.55727700  1.0\n  Zr  Zr18  1  0.00000000  0.50000000  0.32721300  1.0\n  Zr  Zr19  1  0.00000000  0.50000000  0.40385300  1.0\n  Zr  Zr20  1  0.00000000  0.50000000  0.17003000  1.0\n  Zr  Zr21  1  0.00000000  0.50000000  0.24897600  1.0\n  Zr  Zr22  1  0.00000000  0.50000000  0.01063200  1.0\n  Zr  Zr23  1  0.00000000  0.50000000  0.09057500  1.0\n  O  O24  1  0.00000000  0.00000000  0.93285900  1.0\n  O  O25  1  0.00000000  0.00000000  0.85779800  1.0\n  O  O26  1  0.00000000  0.00000000  0.81679300  1.0\n  O  O27  1  0.00000000  0.00000000  0.77672500  1.0\n  O  O28  1  0.00000000  0.00000000  0.73682800  1.0\n  O  O29  1  0.00000000  0.00000000  0.69724100  1.0\n  O  O30  1  0.00000000  0.00000000  0.65767800  1.0\n  O  O31  1  0.00000000  0.00000000  0.61853900  1.0\n  O  O32  1  0.00000000  0.00000000  0.57941200  1.0\n  O  O33  1  0.00000000  0.00000000  0.54069500  1.0\n  O  O34  1  0.00000000  0.00000000  0.46709700  1.0\n  O  O35  1  0.00000000  0.00000000  0.38849000  1.0\n  O  O36  1  0.00000000  0.00000000  0.42759200  1.0\n  O  O37  1  0.00000000  0.00000000  0.31363100  1.0\n  O  O38  1  0.00000000  0.00000000  0.27394000  1.0\n  O  O39  1  0.00000000  0.00000000  0.23462400  1.0\n  O  O40  1  0.00000000  0.00000000  0.19512400  1.0\n  O  O41  1  0.00000000  0.00000000  0.15569600  1.0\n  O  O42  1  0.00000000  0.00000000  0.11602200  1.0\n  O  O43  1  0.00000000  0.00000000  0.07643800  1.0\n  O  O44  1  0.00000000  0.00000000  0.03678300  1.0\n  O  O45  1  0.00000000  0.00000000  0.99699300  1.0\n  O  O46  1  0.50000000  0.50000000  0.98676700  1.0\n  O  O47  1  0.50000000  0.50000000  0.96692100  1.0\n  O  O48  1  0.50000000  0.50000000  0.92959200  1.0\n  O  O49  1  0.50000000  0.50000000  0.84603500  1.0\n  O  O50  1  0.50000000  0.50000000  0.88544300  1.0\n  O  O51  1  0.50000000  0.50000000  0.80683100  1.0\n  O  O52  1  0.50000000  0.50000000  0.64980200  1.0\n  O  O53  1  0.50000000  0.50000000  0.76731400  1.0\n  O  O54  1  0.50000000  0.50000000  0.68865100  1.0\n  O  O55  1  0.50000000  0.50000000  0.72797200  1.0\n  O  O56  1  0.50000000  0.50000000  0.45826700  1.0\n  O  O57  1  0.50000000  0.50000000  0.49714900  1.0\n  O  O58  1  0.50000000  0.50000000  0.61106900  1.0\n  O  O59  1  0.50000000  0.50000000  0.53474600  1.0\n  O  O60  1  0.50000000  0.50000000  0.30428000  1.0\n  O  O61  1  0.50000000  0.50000000  0.57291200  1.0\n  O  O62  1  0.50000000  0.50000000  0.34350300  1.0\n  O  O63  1  0.50000000  0.50000000  0.38125300  1.0\n  O  O64  1  0.50000000  0.50000000  0.22580500  1.0\n  O  O65  1  0.50000000  0.50000000  0.14657900  1.0\n  O  O66  1  0.50000000  0.50000000  0.41981000  1.0\n  O  O67  1  0.50000000  0.50000000  0.18635200  1.0\n  O  O68  1  0.50000000  0.50000000  0.06665200  1.0\n  O  O69  1  0.50000000  0.50000000  0.26523800  1.0\n  O  O70  1  0.50000000  0.50000000  0.02614100  1.0\n  O  O71  1  0.50000000  0.50000000  0.10678800  1.0\n", "composition": {"O": 48.0, "Zr": 24.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-1100824"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.48264750848515, "energy_above_hull": 0.6057422061111097, "formation_energy_per_atom": -3.207875548888889, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.8661064, "volume": 895.6969344392551}, "record_id": "mp-1100824", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.616131, "alpha": 90.0, "b": 3.670262, "beta": 90.0, "c": 67.48696, "gamma": 90.0, "matrix": [[3.616131, 0.0, 0.0], [0.0, 3.670262, 0.0], [0.0, 0.0, 67.48696]], "pbc": [true, true, true], "volume": 895.6969344392551}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.832235], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8080655, 0.0, 56.165010155599994]}, {"abc": [0.5, 0.0, 0.752735], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8080655, 0.0, 50.7997968356]}, {"abc": [0.5, 0.0, 0.673827], "label": "Zr", 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"species": [{"element": "O", "occu": 1.0}], "xyz": [1.8080655, 1.835131, 17.900106296479997]}, {"abc": [0.5, 0.5, 0.026141], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8080655, 1.835131, 1.7641766213599999]}, {"abc": [0.5, 0.5, 0.106788], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8080655, 1.835131, 7.206797484479999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 -2", "number": 25, "point_group": "mm2", "symbol": "Pmm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.09812992\n_cell_length_b   5.27144050\n_cell_length_c   10.09309041\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   ZrO2\n_chemical_formula_sum   'Zr8 O16'\n_cell_volume   271.24664250\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  Zr  Zr0  1  0.75305001  0.96589942  0.61554916  1.0\n  Zr  Zr1  1  0.24694999  0.53410058  0.11554916  1.0\n  Zr  Zr2  1  0.74694999  0.46589942  0.38445084  1.0\n  Zr  Zr3  1  0.25305001  0.03410058  0.88445084  1.0\n  Zr  Zr4  1  0.24694999  0.03410058  0.38445084  1.0\n  Zr  Zr5  1  0.75305001  0.46589942  0.88445084  1.0\n  Zr  Zr6  1  0.25305001  0.53410058  0.61554916  1.0\n  Zr  Zr7  1  0.74694999  0.96589942  0.11554916  1.0\n  O  O8  1  0.62780946  0.62528853  0.71007951  1.0\n  O  O9  1  0.37219054  0.87471147  0.21007951  1.0\n  O  O10  1  0.87219054  0.12528853  0.28992049  1.0\n  O  O11  1  0.12780946  0.37471147  0.78992049  1.0\n  O  O12  1  0.37219054  0.37471147  0.28992049  1.0\n  O  O13  1  0.62780946  0.12528853  0.78992049  1.0\n  O  O14  1  0.12780946  0.87471147  0.71007951  1.0\n  O  O15  1  0.87219054  0.62528853  0.21007951  1.0\n  O  O16  1  0.99745835  0.26122845  0.52240795  1.0\n  O  O17  1  0.00254165  0.23877155  0.02240795  1.0\n  O  O18  1  0.50254165  0.76122845  0.47759205  1.0\n  O  O19  1  0.49745835  0.73877155  0.97759205  1.0\n  O  O20  1  0.00254165  0.73877155  0.47759205  1.0\n  O  O21  1  0.99745835  0.76122845  0.97759205  1.0\n  O  O22  1  0.49745835  0.23877155  0.52240795  1.0\n  O  O23  1  0.50254165  0.26122845  0.02240795  1.0\n", 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"sites": [{"abc": [0.75305001, 0.96589942, 0.61554916], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-6.2127933236795565, -5.09168132151451, -3.8391467872372993]}, {"abc": [0.24694999, 0.53410058, 0.11554916], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.1662481186795557, -2.81547942848549, -1.2589831327627008]}, {"abc": [0.74694999, 0.46589942, 0.38445084], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-3.8802970863204447, -2.4559610715145097, -3.8080480927627005]}, {"abc": [0.25305001, 0.03410058, 0.88445084], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-8.926842291320444, -0.17975917848548997, -1.2900818272372991]}, {"abc": [0.24694999, 0.03410058, 0.38445084], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-3.8802970863204447, -0.17975917848548997, -1.2589831327627008]}, {"abc": [0.75305001, 0.46589942, 0.88445084], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-8.926842291320444, -2.4559610715145097, -3.8391467872372993]}, {"abc": [0.25305001, 0.53410058, 0.61554916], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-6.2127933236795565, -2.81547942848549, -1.2900818272372991]}, {"abc": [0.74694999, 0.96589942, 0.11554916], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.1662481186795557, -5.09168132151451, -3.8080480927627005]}, {"abc": [0.62780946, 0.62528853, 0.71007951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.1668966927185, -3.2961712812274646, -3.2006541920850435]}, {"abc": [0.37219054, 0.87471147, 0.21007951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1203514877184992, -4.6109894687725355, -1.8974757279149568]}, {"abc": [0.87219054, 0.12528853, 0.28992049], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.926193717281501, -0.6604510312274651, -4.446540687914957]}, {"abc": [0.12780946, 0.37471147, 0.78992049], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.972738922281501, -1.975269218772535, -0.6515892320850433]}, {"abc": [0.37219054, 0.37471147, 0.28992049], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.926193717281501, -1.975269218772535, -1.8974757279149568]}, {"abc": [0.62780946, 0.12528853, 0.78992049], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.972738922281501, -0.6604510312274651, -3.2006541920850435]}, {"abc": [0.12780946, 0.87471147, 0.71007951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.1668966927185, -4.6109894687725355, -0.6515892320850433]}, {"abc": [0.87219054, 0.62528853, 0.21007951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1203514877184992, -3.2961712812274646, -4.446540687914957]}, {"abc": [0.99745835, 0.26122845, 0.52240795], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.272710670252759, -1.377050231082225, -5.085172258088832]}, {"abc": [0.00254165, 0.23877155, 0.02240795], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.2261654652527595, -1.2586700189177749, -0.012957661911168]}, {"abc": [0.50254165, 0.76122845, 0.47759205], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.82037973974724, -4.0127704810822244, -2.5620226219111677]}, {"abc": [0.49745835, 0.73877155, 0.97759205], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-9.866924944747241, -3.894390268917775, -2.5361072980888317]}, {"abc": [0.00254165, 0.73877155, 0.47759205], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.82037973974724, -3.894390268917775, -0.012957661911168]}, {"abc": [0.99745835, 0.76122845, 0.97759205], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-9.866924944747241, -4.0127704810822244, -5.085172258088832]}, {"abc": [0.49745835, 0.23877155, 0.52240795], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.272710670252759, -1.2586700189177749, -2.5361072980888317]}, {"abc": [0.50254165, 0.26122845, 0.02240795], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.2261654652527595, -1.377050231082225, -2.5620226219111677]}], "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_ZrO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.43735438\n_cell_length_b   9.98600192\n_cell_length_c   11.27159837\n_cell_angle_alpha   91.07085305\n_cell_angle_beta   95.43611825\n_cell_angle_gamma   93.91097622\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrO2\n_chemical_formula_sum   'Zr30 O60'\n_cell_volume   1166.42835247\n_cell_formula_units_Z   30\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  Zr  Zr0  1  0.20248100  0.85593000  0.56625000  1.0\n  Zr  Zr1  1  0.37784900  0.20509200  0.61969700  1.0\n  Zr  Zr2  1  0.08334600  0.78923300  0.28848600  1.0\n  Zr  Zr3  1  0.57491200  0.72424000  0.69239300  1.0\n  Zr  Zr4  1  0.53161800  0.96292400  0.47683800  1.0\n  Zr  Zr5  1  0.03737300  0.37528000  0.92145500  1.0\n  Zr  Zr6  1  0.41129700  0.91745200  0.13575200  1.0\n  Zr  Zr7  1  0.80569200  0.00151300  0.60568100  1.0\n  Zr  Zr8  1  0.80483300  0.21462200  0.07219800  1.0\n  Zr  Zr9  1  0.95938500  0.38073800  0.62186200  1.0\n  Zr  Zr10  1  0.10539500  0.08413100  0.74872900  1.0\n  Zr  Zr11  1  0.28944700  0.51621500  0.10627100  1.0\n  Zr  Zr12  1  0.72550900  0.90734000  0.24925400  1.0\n  Zr  Zr13  1  0.08023900  0.15585000  0.41790600  1.0\n  Zr  Zr14  1  0.62523800  0.02597400  0.85990500  1.0\n  Zr  Zr15  1  0.75707300  0.25918400  0.38490900  1.0\n  Zr  Zr16  1  0.55177000  0.67449800  0.98560200  1.0\n  Zr  Zr17  1  0.41048500  0.29407600  0.91632100  1.0\n  Zr  Zr18  1  0.11353100  0.49743500  0.40599400  1.0\n  Zr  Zr19  1  0.60975300  0.40518800  0.70334000  1.0\n  Zr  Zr20  1  0.95600300  0.70899100  0.71141400  1.0\n  Zr  Zr21  1  0.90221000  0.55570500  0.11058300  1.0\n  Zr  Zr22  1  0.26918800  0.86813900  0.87861800  1.0\n  Zr  Zr23  1  0.25327800  0.54708500  0.75339900  1.0\n  Zr  Zr24  1  0.73611700  0.66162800  0.47112900  1.0\n  Zr  Zr25  1  0.91875300  0.87409300  0.96758600  1.0\n  Zr  Zr26  1  0.18139100  0.12629600  0.09626400  1.0\n  Zr  Zr27  1  0.41640100  0.70089600  0.33345900  1.0\n  Zr  Zr28  1  0.38977000  0.27036100  0.31364100  1.0\n  Zr  Zr29  1  0.62447800  0.48366000  0.22447100  1.0\n  O  O30  1  0.47703300  0.45151900  0.04362900  1.0\n  O  O31  1  0.70945600  0.60384000  0.08445000  1.0\n  O  O32  1  0.87045100  0.71493200  0.86476600  1.0\n  O  O33  1  0.27831300  0.98450700  0.71965700  1.0\n  O  O34  1  0.54869300  0.72898000  0.49209300  1.0\n  O  O35  1  0.71975900  0.46433800  0.39987200  1.0\n  O  O36  1  0.77860600  0.11900900  0.24743200  1.0\n  O  O37  1  0.24857400  0.16359000  0.90854700  1.0\n  O  O38  1  0.00556300  0.19714900  0.01679100  1.0\n  O  O39  1  0.37094200  0.10583300  0.19050300  1.0\n  O  O40  1  0.43967100  0.48471500  0.28959700  1.0\n  O  O41  1  0.61614700  0.81499900  0.86326000  1.0\n  O  O42  1  0.85878600  0.39799300  0.97653800  1.0\n  O  O43  1  0.11534800  0.95449500  0.42637300  1.0\n  O  O44  1  0.06628900  0.93572500  0.87284200  1.0\n  O  O45  1  0.27065600  0.31665600  0.14829200  1.0\n  O  O46  1  0.24436300  0.42981400  0.92046000  1.0\n  O  O47  1  0.79928000  0.04147600  0.78405400  1.0\n  O  O48  1  0.78196000  0.34232200  0.67043000  1.0\n  O  O49  1  0.58263600  0.55693400  0.82933100  1.0\n  O  O50  1  0.12376400  0.69994100  0.45990300  1.0\n  O  O51  1  0.08735500  0.51245600  0.06460900  1.0\n  O  O52  1  0.90224800  0.85799000  0.27536300  1.0\n  O  O53  1  0.22470500  0.92806000  0.04751200  1.0\n  O  O54  1  0.91990800  0.15129100  0.52624100  1.0\n  O  O55  1  0.00581500  0.92733800  0.64214800  1.0\n  O  O56  1  0.62648300  0.20128900  0.98049100  1.0\n  O  O57  1  0.43885500  0.96442200  0.94318800  1.0\n  O  O58  1  0.51354200  0.18740600  0.77042200  1.0\n  O  O59  1  0.42164100  0.68756900  0.14057300  1.0\n  O  O60  1  0.33696200  0.68271000  0.91723700  1.0\n  O  O61  1  0.23007600  0.58446900  0.28184800  1.0\n  O  O62  1  0.58191400  0.94415600  0.65995200  1.0\n  O  O63  1  0.64640300  0.67976700  0.29650400  1.0\n  O  O64  1  0.15659100  0.46984600  0.59209300  1.0\n  O  O65  1  0.02690300  0.51569300  0.77984800  1.0\n  O  O66  1  0.48799000  0.35055300  0.55556800  1.0\n  O  O67  1  0.60108000  0.85565200  0.09731400  1.0\n  O  O68  1  0.21684400  0.31726600  0.39163100  1.0\n  O  O69  1  0.08555800  0.11035100  0.23989500  1.0\n  O  O70  1  0.99130000  0.75662100  0.09595800  1.0\n  O  O71  1  0.38578500  0.66894200  0.67885900  1.0\n  O  O72  1  0.27488200  0.83312900  0.25354000  1.0\n  O  O73  1  0.37546000  0.37641200  0.75164400  1.0\n  O  O74  1  0.57877000  0.27759100  0.28362400  1.0\n  O  O75  1  0.17951500  0.17331300  0.59518200  1.0\n  O  O76  1  0.73365000  0.89860900  0.43993200  1.0\n  O  O77  1  0.79166500  0.00647300  0.01871600  1.0\n  O  O78  1  0.35813500  0.84740000  0.48077200  1.0\n  O  O79  1  0.96416000  0.34923300  0.42097400  1.0\n  O  O80  1  0.91151300  0.58019000  0.56648400  1.0\n  O  O81  1  0.52044900  0.90424500  0.30035700  1.0\n  O  O82  1  0.15918900  0.73826000  0.72748900  1.0\n  O  O83  1  0.66841900  0.13241800  0.49979700  1.0\n  O  O84  1  0.78574500  0.78975400  0.63607900  1.0\n  O  O85  1  0.02348400  0.25757800  0.76277500  1.0\n  O  O86  1  0.97409700  0.58932700  0.28381400  1.0\n  O  O87  1  0.66015800  0.56646400  0.61621900  1.0\n  O  O88  1  0.79512100  0.37918200  0.19248700  1.0\n  O  O89  1  0.39835300  0.11871000  0.45428400  1.0\n", "composition": {"O": 60.0, "Zr": 30.0}, "description": "", "elements": ["O", "Zr"], "formula": "ZrO2", "identifiers": {"materials_project_id": "mp-1245318"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9114, "density": 5.262636315760984, "energy_above_hull": 0.22267963788888778, "formation_energy_per_atom": -3.5909381171111123, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008921, "volume": 1166.4283524718212}, "record_id": "mp-1245318", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.437354379858, "alpha": 91.07085305324765, "b": 9.986001923809349, "beta": 95.4361182536331, "c": 11.271598365462859, "gamma": 93.91097622082886, "matrix": [[10.418814, -0.347236, -0.515857], [-0.355222, 9.979068, -0.110696], [-0.515728, -0.10426, 11.259311]], "pbc": [true, true, true], "volume": 1166.4283524718212}, "properties": {}, "sites": [{"abc": [0.202481, 0.85593, 0.56625], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.5135357310739999, 8.412037755723999, 6.1763855852530005]}, {"abc": [0.377849, 0.205092, 0.619697], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.544290166246, 1.850814629672, 6.759742333142001]}, {"abc": [0.083346, 0.789233, 0.288486], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.4392332391099999, 7.816791492828, 3.117794039456]}, {"abc": [0.574912, 0.72424, 0.692393], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [5.375548755984, 6.955421170908, 7.419125270599001]}, {"abc": [0.531618, 0.962924, 0.476838], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.95085856386, 9.374772037104, 4.988036636888]}, {"abc": [0.037373, 0.37528, 0.921455], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.21914552077799992, 3.635896489712, 10.314127298964001]}, {"abc": [0.411297, 0.917452, 0.135752], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.889316699958, 8.998345266124002, 1.214745283751]}, {"abc": [0.805692, 0.001513, 0.605681], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.081450987633998, -0.327815238488, 6.403761404699]}, {"abc": [0.804833, 0.214622, 0.072198], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [8.271932341833999, 1.8547331772280002, 0.373963201785]}, {"abc": [0.959385, 0.380738, 0.621862], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [9.539695710017998, 3.4014420502040004, 6.464686015489001]}, {"abc": [0.105395, 0.084131, 0.748729], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.6820652097359999, 0.724889546148, 8.366490952028]}, {"abc": [0.289447, 0.516215, 0.106271], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", 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