raw/materials_project/materials_project-part-18.jsonl

{"cif": "# generated using pymatgen\ndata_Nb12O29\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.75310921\n_cell_length_b   10.75310921\n_cell_length_c   29.50085700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   159.30068951\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb12O29\n_chemical_formula_sum   'Nb24 O58'\n_cell_volume   1205.72266554\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  Nb  Nb0  1  0.53504000  0.46496000  0.18494800  1.0\n  Nb  Nb1  1  0.46496000  0.53504000  0.81505200  1.0\n  Nb  Nb2  1  0.46496000  0.53504000  0.68494800  1.0\n  Nb  Nb3  1  0.53504000  0.46496000  0.31505200  1.0\n  Nb  Nb4  1  0.35219700  0.64780300  0.18481900  1.0\n  Nb  Nb5  1  0.64780300  0.35219700  0.81518100  1.0\n  Nb  Nb6  1  0.64780300  0.35219700  0.68481900  1.0\n  Nb  Nb7  1  0.35219700  0.64780300  0.31518100  1.0\n  Nb  Nb8  1  0.16895400  0.83104600  0.18453300  1.0\n  Nb  Nb9  1  0.83104600  0.16895400  0.81546700  1.0\n  Nb  Nb10  1  0.83104600  0.16895400  0.68453300  1.0\n  Nb  Nb11  1  0.16895400  0.83104600  0.31546700  1.0\n  Nb  Nb12  1  0.16917400  0.83082600  0.05046600  1.0\n  Nb  Nb13  1  0.83082600  0.16917400  0.94953400  1.0\n  Nb  Nb14  1  0.83082600  0.16917400  0.55046600  1.0\n  Nb  Nb15  1  0.16917400  0.83082600  0.44953400  1.0\n  Nb  Nb16  1  0.35201000  0.64799000  0.04830400  1.0\n  Nb  Nb17  1  0.64799000  0.35201000  0.95169600  1.0\n  Nb  Nb18  1  0.64799000  0.35201000  0.54830400  1.0\n  Nb  Nb19  1  0.35201000  0.64799000  0.45169600  1.0\n  Nb  Nb20  1  0.53655100  0.46344900  0.05071400  1.0\n  Nb  Nb21  1  0.46344900  0.53655100  0.94928600  1.0\n  Nb  Nb22  1  0.46344900  0.53655100  0.55071400  1.0\n  Nb  Nb23  1  0.53655100  0.46344900  0.44928600  1.0\n  O  O24  1  0.45803600  0.54196400  0.75000000  1.0\n  O  O25  1  0.54196400  0.45803600  0.25000000  1.0\n  O  O26  1  0.44787400  0.55212600  0.18431700  1.0\n  O  O27  1  0.55212600  0.44787400  0.81568300  1.0\n  O  O28  1  0.55212600  0.44787400  0.68431700  1.0\n  O  O29  1  0.44787400  0.55212600  0.31568300  1.0\n  O  O30  1  0.65064600  0.34935400  0.75000000  1.0\n  O  O31  1  0.34935400  0.65064600  0.25000000  1.0\n  O  O32  1  0.85152600  0.14847400  0.17552200  1.0\n  O  O33  1  0.14847400  0.85152600  0.82447800  1.0\n  O  O34  1  0.14847400  0.85152600  0.67552200  1.0\n  O  O35  1  0.85152600  0.14847400  0.32447800  1.0\n  O  O36  1  0.25577500  0.74422500  0.18030200  1.0\n  O  O37  1  0.74422500  0.25577500  0.81969800  1.0\n  O  O38  1  0.74422500  0.25577500  0.68030200  1.0\n  O  O39  1  0.25577500  0.74422500  0.31969800  1.0\n  O  O40  1  0.83443600  0.16556400  0.75000000  1.0\n  O  O41  1  0.16556400  0.83443600  0.25000000  1.0\n  O  O42  1  0.06036800  0.93963200  0.18013200  1.0\n  O  O43  1  0.93963200  0.06036800  0.81986800  1.0\n  O  O44  1  0.93963200  0.06036800  0.68013200  1.0\n  O  O45  1  0.06036800  0.93963200  0.31986800  1.0\n  O  O46  1  0.64344600  0.35655400  0.17980300  1.0\n  O  O47  1  0.35655400  0.64344600  0.82019700  1.0\n  O  O48  1  0.64428300  0.35571700  0.46331800  1.0\n  O  O49  1  0.35571700  0.64428300  0.53668200  1.0\n  O  O50  1  0.35571700  0.64428300  0.96331800  1.0\n  O  O51  1  0.64428300  0.35571700  0.03668200  1.0\n  O  O52  1  0.06134600  0.93865400  0.45634700  1.0\n  O  O53  1  0.93865400  0.06134600  0.54365300  1.0\n  O  O54  1  0.93865400  0.06134600  0.95634700  1.0\n  O  O55  1  0.06134600  0.93865400  0.04365300  1.0\n  O  O56  1  0.45068100  0.54931900  0.46892700  1.0\n  O  O57  1  0.54931900  0.45068100  0.53107300  1.0\n  O  O58  1  0.54931900  0.45068100  0.96892700  1.0\n  O  O59  1  0.45068100  0.54931900  0.03107300  1.0\n  O  O60  1  0.53220000  0.46780000  0.38820100  1.0\n  O  O61  1  0.46780000  0.53220000  0.61179900  1.0\n  O  O62  1  0.46780000  0.53220000  0.88820100  1.0\n  O  O63  1  0.53220000  0.46780000  0.11179900  1.0\n  O  O64  1  0.84961400  0.15038600  0.47162900  1.0\n  O  O65  1  0.15038600  0.84961400  0.52837100  1.0\n  O  O66  1  0.15038600  0.84961400  0.97162900  1.0\n  O  O67  1  0.84961400  0.15038600  0.02837100  1.0\n  O  O68  1  0.25670400  0.74329600  0.45764400  1.0\n  O  O69  1  0.74329600  0.25670400  0.54235600  1.0\n  O  O70  1  0.74329600  0.25670400  0.95764400  1.0\n  O  O71  1  0.25670400  0.74329600  0.04235600  1.0\n  O  O72  1  0.35863300  0.64136700  0.39153200  1.0\n  O  O73  1  0.64136700  0.35863300  0.60846800  1.0\n  O  O74  1  0.64136700  0.35863300  0.89153200  1.0\n  O  O75  1  0.35863300  0.64136700  0.10846800  1.0\n  O  O76  1  0.16436100  0.83563900  0.38830000  1.0\n  O  O77  1  0.83563900  0.16436100  0.61170000  1.0\n  O  O78  1  0.83563900  0.16436100  0.88830000  1.0\n  O  O79  1  0.16436100  0.83563900  0.11170000  1.0\n  O  O80  1  0.64344600  0.35655400  0.32019700  1.0\n  O  O81  1  0.35655400  0.64344600  0.67980300  1.0\n", "composition": {"Nb": 24.0, "O": 58.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb12O29", "identifiers": {"materials_project_id": "mp-1470"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.348856323999878, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.039089709756097, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.9424131, "volume": 1205.7226655355864}, "record_id": "mp-1470", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.753109205551342, "alpha": 90.0, "b": 10.753109205551342, "beta": 90.0, "c": 29.500857, "gamma": 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[0.835639, 0.164361, 0.8883], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.931848, -7.100881389533999, 26.2056112731]}, {"abc": [0.164361, 0.835639, 0.1117], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.931848, 7.100881389533999, 3.2952457268999997]}, {"abc": [0.643446, 0.356554, 0.320197], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.931848, -3.0347874704759996, 9.446085908829]}, {"abc": [0.356554, 0.643446, 0.679803], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.931848, 3.0347874704759996, 20.054771091171002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb12O29\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.74089058\n_cell_length_b   10.74089058\n_cell_length_c   16.01288084\n_cell_angle_alpha   67.30599299\n_cell_angle_beta   67.30599299\n_cell_angle_gamma   20.75933203\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb12O29\n_chemical_formula_sum   'Nb12 O29'\n_cell_volume   602.31318736\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  Nb  Nb0  1  0.06703200  0.06703200  0.39872800  1.0\n  Nb  Nb1  1  0.69822700  0.69822700  0.40066800  1.0\n  Nb  Nb2  1  0.88044000  0.88044000  0.40310300  1.0\n  Nb  Nb3  1  0.14376900  0.14376900  0.12916200  1.0\n  Nb  Nb4  1  0.77603700  0.77603700  0.13269500  1.0\n  Nb  Nb5  1  0.96001800  0.96001800  0.13147600  1.0\n  Nb  Nb6  1  0.93296800  0.93296800  0.60127200  1.0\n  Nb  Nb7  1  0.30177300  0.30177300  0.59933200  1.0\n  Nb  Nb8  1  0.11956000  0.11956000  0.59689700  1.0\n  Nb  Nb9  1  0.85623100  0.85623100  0.87083800  1.0\n  Nb  Nb10  1  0.22396300  0.22396300  0.86730500  1.0\n  Nb  Nb11  1  0.03998200  0.03998200  0.86852400  1.0\n  O  O12  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O13  1  0.16563000  0.16563000  0.42838100  1.0\n  O  O14  1  0.36703200  0.36703200  0.44228000  1.0\n  O  O15  1  0.58659100  0.58659100  0.41424100  1.0\n  O  O16  1  0.78144800  0.78144800  0.41608500  1.0\n  O  O17  1  0.96950700  0.96950700  0.43664800  1.0\n  O  O18  1  0.10020400  0.10020400  0.27639400  1.0\n  O  O19  1  0.72939100  0.72939100  0.27771200  1.0\n  O  O20  1  0.92157200  0.92157200  0.28235400  1.0\n  O  O21  1  0.05498500  0.05498500  0.13467200  1.0\n  O  O22  1  0.24821500  0.24821500  0.14098600  1.0\n  O  O23  1  0.45369600  0.45369600  0.14881000  1.0\n  O  O24  1  0.66574000  0.66574000  0.13902600  1.0\n  O  O25  1  0.86146200  0.86146200  0.13886800  1.0\n  O  O26  1  0.18764200  0.18764200  0.99876800  1.0\n  O  O27  1  0.83437000  0.83437000  0.57161900  1.0\n  O  O28  1  0.63296800  0.63296800  0.55772000  1.0\n  O  O29  1  0.41340900  0.41340900  0.58575900  1.0\n  O  O30  1  0.21855200  0.21855200  0.58391500  1.0\n  O  O31  1  0.03049300  0.03049300  0.56335200  1.0\n  O  O32  1  0.89979600  0.89979600  0.72360600  1.0\n  O  O33  1  0.27060900  0.27060900  0.72228800  1.0\n  O  O34  1  0.07842800  0.07842800  0.71764600  1.0\n  O  O35  1  0.94501500  0.94501500  0.86532800  1.0\n  O  O36  1  0.75178500  0.75178500  0.85901400  1.0\n  O  O37  1  0.54630400  0.54630400  0.85119000  1.0\n  O  O38  1  0.33426000  0.33426000  0.86097400  1.0\n  O  O39  1  0.13853800  0.13853800  0.86113200  1.0\n  O  O40  1  0.81235800  0.81235800  0.00123200  1.0\n", "composition": {"Nb": 12.0, "O": 29.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb12O29", "identifiers": {"materials_project_id": "mp-510554"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.352814074976816, "energy_above_hull": 0.0005293398780477077, "formation_energy_per_atom": -3.0385603698780486, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.4829854, "volume": 602.3131873640103}, "record_id": "mp-510554", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.740890580841516, "alpha": 67.30599298701166, "b": 10.740890580841516, "beta": 67.30599298701166, "c": 16.01288084024561, "gamma": 20.759332026342943, "matrix": [[1.935187, 10.565121, 0.0], [-1.935187, 10.565121, 0.0], [0.0, 6.280703, 14.729736]], "pbc": [true, true, true], "volume": 602.3131873640103}, "properties": 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"species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 19.125491658171, 6.12882220356]}, {"abc": [0.969507, 0.969507, 0.436648], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 23.228373934238, 6.431709764928]}, {"abc": [0.100204, 0.100204, 0.276394], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.85328339435, 4.071210651984]}, {"abc": [0.729391, 0.729391, 0.277712], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 17.156434934158, 4.0906244440320005]}, {"abc": [0.921572, 0.921572, 0.282354], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 21.246420995285998, 4.158999878544]}, {"abc": [0.054985, 0.054985, 0.134672], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.0076811907859997, 1.983683006592]}, {"abc": [0.248215, 0.248215, 0.140986], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.130334211187999, 2.0766865596960002]}, {"abc": [0.453696, 0.453696, 0.14881], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.521337687862001, 2.1919320141600003]}, {"abc": [0.66574, 0.66574, 0.139026], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 14.940428324357999, 2.0478162771360005]}, {"abc": [0.861462, 0.861462, 0.138868], "label": "O", "properties": {"magmom": -0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 19.075089198007998, 2.045488978848]}, {"abc": [0.187642, 0.187642, 0.998768], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.237886043267999, 14.711588965248001]}, {"abc": [0.83437, 0.83437, 0.571619], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 21.220609185697, 8.419796962584]}, {"abc": [0.632968, 0.632968, 0.55772], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 16.877640695415998, 8.21506836192]}, {"abc": [0.413409, 0.413409, 0.585759], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.414410523555002, 8.628075429624001]}, {"abc": [0.218552, 0.218552, 0.583915], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.285453341829, 8.60091379644]}, {"abc": [0.030493, 0.030493, 0.563352], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.182571065762, 8.298026235072]}, {"abc": [0.899796, 0.899796, 0.723606], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 23.557661605649997, 10.658525348016001]}, {"abc": [0.270609, 0.270609, 0.722288], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.254510065841998, 10.639111555968002]}, {"abc": [0.078428, 0.078428, 0.717646], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.164524004714, 10.570736121456001]}, {"abc": [0.945015, 0.945015, 0.865328], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 25.403263809214, 12.746052993408]}, {"abc": [0.751785, 0.751785, 0.859014], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 21.280610788812, 12.653049440304002]}, {"abc": [0.546304, 0.546304, 0.85119], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 16.889607312137997, 12.53780398584]}, {"abc": [0.33426, 0.33426, 0.860974], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.470516675642, 12.681919722864]}, {"abc": [0.138538, 0.138538, 0.861132], "label": "O", "properties": {"magmom": -0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.335855801992, 12.684247021152]}, {"abc": [0.812358, 0.812358, 0.001232], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 17.173058956732, 0.018147034752]}], "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_Nb2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.08722637\n_cell_length_b   6.08722637\n_cell_length_c   7.58687509\n_cell_angle_alpha   68.33147475\n_cell_angle_beta   68.33147475\n_cell_angle_gamma   27.28390427\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O3\n_chemical_formula_sum   'Nb4 O6'\n_cell_volume   119.20386858\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  Nb  Nb0  1  0.16300900  0.16300900  0.15463100  1.0\n  Nb  Nb1  1  0.83699100  0.83699100  0.84536900  1.0\n  Nb  Nb2  1  0.34036600  0.34036600  0.35772000  1.0\n  Nb  Nb3  1  0.65963400  0.65963400  0.64228000  1.0\n  O  O4  1  0.13851100  0.13851100  0.44651900  1.0\n  O  O5  1  0.86148900  0.86148900  0.55348100  1.0\n  O  O6  1  0.18977600  0.18977600  0.84679300  1.0\n  O  O7  1  0.81022400  0.81022400  0.15320700  1.0\n  O  O8  1  0.47375600  0.47375600  0.79379200  1.0\n  O  O9  1  0.52624400  0.52624400  0.20620800  1.0\n", "composition": {"Nb": 4.0, "O": 6.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O3", "identifiers": {"materials_project_id": "mp-1095187"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.514087813324666, "energy_above_hull": 0.08106879983333393, "formation_energy_per_atom": -2.5725724889999997, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0030911, "volume": 119.20386858387614}, "record_id": "mp-1095187", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.087226370855121, "alpha": 68.33147474955034, "b": 6.087226370855121, "beta": 68.33147474955034, "c": 7.5868750917022485, "gamma": 27.283904266001493, "matrix": [[1.435695, 5.915497, 0.0], [-1.435695, 5.915497, 0.0], [0.0, 2.882674, 7.017896]], "pbc": [true, true, true], "volume": 119.20386858387614}, "properties": {}, "sites": [{"abc": [0.163009, 0.163009, 0.154631], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.37430926424, 1.085184276376]}, {"abc": [0.836991, 0.836991, 0.845369], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 12.339358735760001, 5.932711723624]}, {"abc": [0.340366, 0.340366, 0.35772], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 5.058058247084, 2.51044175712]}, {"abc": [0.659634, 0.659634, 0.64228], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 9.655609752916002, 4.50745424288]}, {"abc": [0.138511, 0.138511, 0.446519], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.92589152174, 3.133623904024]}, {"abc": [0.861489, 0.861489, 0.553481], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.78777647826, 3.884272095976]}, {"abc": [0.189776, 0.189776, 0.846793], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.6862668818260005, 5.942705207528]}, {"abc": [0.810224, 0.810224, 0.153207], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.027401118174001, 1.0751907924720001]}, {"abc": [0.473756, 0.473756, 0.793792], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.893247953272001, 5.570749701632001]}, {"abc": [0.526244, 0.526244, 0.206208], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.820420046728001, 1.4471462983680001]}], "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_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.92538051\n_cell_length_b   5.63382921\n_cell_length_c   6.90028395\n_cell_angle_alpha   103.48042118\n_cell_angle_beta   110.90974341\n_cell_angle_gamma   90.00000147\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb4 O10'\n_cell_volume   173.20569587\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  Nb  Nb0  1  0.38259312  0.25180774  0.28059879  1.0\n  Nb  Nb1  1  0.10199432  0.24819226  0.71940121  1.0\n  Nb  Nb2  1  0.61740688  0.74819226  0.71940121  1.0\n  Nb  Nb3  1  0.89800568  0.75180774  0.28059879  1.0\n  O  O4  1  0.72355835  0.37253826  0.58865192  1.0\n  O  O5  1  0.13490644  0.12746174  0.41134808  1.0\n  O  O6  1  0.27644165  0.62746174  0.41134808  1.0\n  O  O7  1  0.86509356  0.87253826  0.58865192  1.0\n  O  O8  1  0.89826747  0.75000000  0.00000000  1.0\n  O  O9  1  0.10173253  0.25000000  -0.00000000  1.0\n  O  O10  1  0.33703587  0.52691164  0.78147387  1.0\n  O  O11  1  0.55556400  0.97308836  0.21852613  1.0\n  O  O12  1  0.66296413  0.47308836  0.21852613  1.0\n  O  O13  1  0.44443600  0.02691164  0.78147387  1.0\n", "composition": {"Nb": 4.0, "O": 10.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-604"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.4203, "density": 5.096685639261575, "energy_above_hull": 0.016634677551021326, "formation_energy_per_atom": -3.017570597142858, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 173.20569586638197}, "record_id": "mp-604", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.92538050604215, "alpha": 103.48042118488617, "b": 5.633829207622702, "beta": 110.90974341371304, "c": 6.900283946055742, "gamma": 90.00000146571456, "matrix": [[4.59913537, -0.0, -1.76276118], [-0.5127369, 5.44862728, -1.33775677], [0.00733494, 0.0316198, 6.9002076]], "pbc": [true, true, true], "volume": 173.20569586638197}, "properties": {}, "sites": [{"abc": [0.38259312, 0.25180774, 0.28059879], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.632544605795771, 1.3808789990991892, 0.9249120947143226]}, {"abc": [0.10199432, 0.24819226, 0.71940121], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.3471051193659818, 1.3750544409008107, 4.452205192738099]}, {"abc": [0.61740688, 0.74819226, 0.71940121], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.461188804204229, 4.0993680809008115, 2.874777555285678]}, {"abc": [0.89800568, 0.75180774, 0.28059879], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.746628290634018, 4.105192639099189, -0.6525155427380982]}, {"abc": [0.72355835, 0.37253826, 0.58865192], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1410464136941303, 2.048435182259749, 2.2879943018947193]}, {"abc": [0.13490644, 0.12746174, 0.41134808], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.558115855894492, 0.7074982577402512, 2.430066506896429]}, {"abc": [0.27644165, 0.62746174, 0.41134808], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9526869963058695, 3.431811897740251, 1.5116953481052813]}, {"abc": [0.86509356, 0.87253826, 0.58865192], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5356175541055084, 4.772748822259749, 1.3696231431035715]}, {"abc": [0.89826747, 0.75, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.746701017997413, 4.08647046, -2.5867486028728144]}, {"abc": [0.10173253, 0.25, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33969745200258605, 1.36215682, -0.5137693471271854]}, {"abc": [0.33703587, 0.52691164, 0.78147387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2856386137562237, 2.895655183328165, 4.093338575470083]}, {"abc": [0.555564, 0.97308836, 0.21852613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.057778609618178, 5.308905536671835, -0.7732065305791291]}, {"abc": [0.66296413, 0.47308836, 0.21852613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8080947962437763, 2.5845918966718346, -0.2936489254700827]}, {"abc": [0.444436, 0.02691164, 0.78147387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.035954800381822, 0.1713415433281652, 4.5728961805791295]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.85882429\n_cell_length_b   4.01861765\n_cell_length_c   6.78390025\n_cell_angle_alpha   90.80432527\n_cell_angle_beta   106.52361590\n_cell_angle_gamma   89.99999501\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb2 O5'\n_cell_volume   100.84363315\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  Nb  Nb0  1  0.14652102  0.06806072  0.29304204  1.0\n  Nb  Nb1  1  0.85347898  0.93193928  0.70695796  1.0\n  O  O2  1  0.14903850  0.51562655  0.29807600  1.0\n  O  O3  1  0.85096150  0.48437345  0.70192400  1.0\n  O  O4  1  -0.00000000  0.00000000  0.00000000  1.0\n  O  O5  1  0.31489888  0.99456797  0.62979676  1.0\n  O  O6  1  0.68510112  0.00543203  0.37020324  1.0\n", "composition": {"Nb": 2.0, "O": 5.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-1595"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1771, "density": 4.376949516783031, "energy_above_hull": 0.007537548265307947, "formation_energy_per_atom": -3.0266677264285726, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 100.8436331485631}, "record_id": "mp-1595", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8588242911217208, "alpha": 90.80432527066746, "b": 4.018617645739382, "beta": 106.52361589665293, "c": 6.783900254541571, "gamma": 89.99999501446956, "matrix": [[3.69695717, 0.0, -1.10590804], [-0.01543972, 4.0182565, -0.0516149], [0.01543996, -0.00803976, 6.78387792]], "pbc": [true, true, true], "volume": 100.84363314856309}, "properties": {}, "sites": [{"abc": [0.14652102, 0.06806072, 0.29304204], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.5451556543608335, 0.2711294428631696, 1.822409703484028]}, {"abc": [0.85347898, 0.93193928, 0.70695796], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.1518017556391666, 3.7390872971368303, 3.8039452765159716]}, {"abc": [0.1490385, 0.51562655, 0.298076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5476301031414389, 2.069523276608315, 1.8306743066467852]}, {"abc": [0.8509615, 0.48437345, 0.701924], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.149327306858561, 1.9406934633916848, 3.795680673353215]}, {"abc": [-0.0, 0.0, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.31489888, 0.99456797, 0.62979676], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1585358580457306, 3.991365795345127, 3.8728806047577904]}, {"abc": [0.68510112, 0.00543203, 0.37020324], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5384215519542694, 0.0188509446548726, 1.753474375242209]}], "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_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.05615517\n_cell_length_b   4.05615517\n_cell_length_c   5.84511883\n_cell_angle_alpha   68.58748970\n_cell_angle_beta   68.58748970\n_cell_angle_gamma   80.70473397\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb2 O5'\n_cell_volume   83.30458764\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  Nb  Nb0  1  0.84969800  0.77090800  0.29505900  1.0\n  Nb  Nb1  1  0.22909200  0.15030200  0.70494100  1.0\n  O  O2  1  0.28286000  0.71714000  0.50000000  1.0\n  O  O3  1  0.63731600  0.20893400  0.35373400  1.0\n  O  O4  1  0.23788600  0.11592000  0.03604900  1.0\n  O  O5  1  0.88408000  0.76211400  0.96395100  1.0\n  O  O6  1  0.79106600  0.36268400  0.64626600  1.0\n", "composition": {"Nb": 2.0, "O": 5.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-10426"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8452000000000002, "density": 5.298477597712796, "energy_above_hull": 0.3419822496938778, "formation_energy_per_atom": -2.692223025000001, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.13e-05, "volume": 83.30458763679272}, "record_id": "mp-10426", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.056155172085999, "alpha": 68.58748969718415, "b": 4.056155172085999, "beta": 68.58748969718415, "c": 5.845118831754407, "gamma": 80.70473397153573, "matrix": [[2.626306, 3.091102, 0.0], [-2.626306, 3.091102, 0.0], [0.0, 2.800159, 5.130743]], "pbc": [true, true, true], "volume": 83.30458763679272}, "properties": {}, "sites": [{"abc": [0.849698, 0.770908, 0.295059], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.20692664973999975, 5.835670562192999, 1.5138718988370001]}, {"abc": [0.229092, 0.150302, 0.704941], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.20692664974000002, 3.146692437807, 3.616871101163]}, {"abc": [0.28286, 0.71714, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1405521696799998, 4.4911815, 2.5653715]}, {"abc": [0.637316, 0.208934, 0.353734], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1250622168920001, 3.606356511206, 1.814918244362]}, {"abc": [0.237886, 0.11592, 0.036049], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.320320037596, 1.194593366003, 0.18495815440699998]}, {"abc": [0.88408, 0.762114, 0.963951], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3203200375959998, 7.787769633996999, 4.945784845593]}, {"abc": [0.791066, 0.362684, 0.646266], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1250622168920001, 5.376006488794, 3.315824755638]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   14.71132806\n_cell_length_b   14.71132806\n_cell_length_c   14.71132806\n_cell_angle_alpha   90.97627693\n_cell_angle_beta   90.97627693\n_cell_angle_gamma   164.99940875\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb16 O40'\n_cell_volume   817.02786389\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  Nb  Nb0  1  0.26647158  0.86483928  0.13131087  1.0\n  Nb  Nb1  1  -0.00000000  0.86844801  0.86844801  1.0\n  Nb  Nb2  1  0.00000000  0.40077054  0.40077054  1.0\n  Nb  Nb3  1  0.40077054  -0.00000000  0.40077054  1.0\n  Nb  Nb4  1  0.86483928  0.73352842  0.59836870  1.0\n  Nb  Nb5  1  0.59922946  -0.00000000  0.59922946  1.0\n  Nb  Nb6  1  0.13516072  0.26647158  0.40163130  1.0\n  Nb  Nb7  1  0.13155199  -0.00000000  0.13155199  1.0\n  Nb  Nb8  1  -0.00000000  0.13155199  0.13155199  1.0\n  Nb  Nb9  1  0.86844801  -0.00000000  0.86844801  1.0\n  Nb  Nb10  1  0.86483928  0.26647158  0.13131087  1.0\n  Nb  Nb11  1  -0.00000000  0.59922946  0.59922946  1.0\n  Nb  Nb12  1  0.73352842  0.86483928  0.59836870  1.0\n  Nb  Nb13  1  0.73352842  0.13516072  0.86868913  1.0\n  Nb  Nb14  1  0.26647158  0.13516072  0.40163130  1.0\n  Nb  Nb15  1  0.13516072  0.73352842  0.86868913  1.0\n  O  O16  1  0.06914396  0.79023570  0.85937966  1.0\n  O  O17  1  0.20649881  0.20649881  0.41299662  1.0\n  O  O18  1  0.93085604  0.20976430  0.14062034  1.0\n  O  O19  1  0.35141697  0.79001847  0.14143443  1.0\n  O  O20  1  0.79350119  0.79350119  0.58700338  1.0\n  O  O21  1  0.79023570  0.06914396  0.85937966  1.0\n  O  O22  1  0.20976430  0.93085604  0.14062034  1.0\n  O  O23  1  0.79001847  0.35141697  0.14143443  1.0\n  O  O24  1  0.20998153  0.35141697  0.56139850  1.0\n  O  O25  1  0.93018909  0.06981091  -0.00000000  1.0\n  O  O26  1  0.50000000  0.64497484  0.14497484  1.0\n  O  O27  1  0.06981091  0.06981091  0.13962383  1.0\n  O  O28  1  0.93105319  0.34766003  0.27871322  1.0\n  O  O29  1  0.50000000  0.06605456  0.56605456  1.0\n  O  O30  1  0.20649881  0.79350119  0.00000000  1.0\n  O  O31  1  0.93018909  0.93018909  0.86037617  1.0\n  O  O32  1  0.50000000  0.35502516  0.85502516  1.0\n  O  O33  1  0.93105319  0.65233997  0.58339416  1.0\n  O  O34  1  0.64858303  0.79001847  0.43860150  1.0\n  O  O35  1  0.79001847  0.64858303  0.43860150  1.0\n  O  O36  1  0.64497484  0.50000000  0.14497484  1.0\n  O  O37  1  0.34766003  0.93105319  0.27871322  1.0\n  O  O38  1  0.06894681  0.65233997  0.72128678  1.0\n  O  O39  1  0.65233997  0.06894681  0.72128678  1.0\n  O  O40  1  0.93394544  0.50000000  0.43394544  1.0\n  O  O41  1  0.06894681  0.34766003  0.41660584  1.0\n  O  O42  1  0.06981091  0.93018909  -0.00000000  1.0\n  O  O43  1  0.93085604  0.79023570  0.72109274  1.0\n  O  O44  1  0.35141697  0.20998153  0.56139850  1.0\n  O  O45  1  0.79023570  0.93085604  0.72109274  1.0\n  O  O46  1  0.50000000  0.93394544  0.43394544  1.0\n  O  O47  1  0.06914396  0.20976430  0.27890726  1.0\n  O  O48  1  0.65233997  0.93105319  0.58339416  1.0\n  O  O49  1  0.79350119  0.20649881  -0.00000000  1.0\n  O  O50  1  0.20998153  0.64858303  0.85856557  1.0\n  O  O51  1  0.06605456  0.50000000  0.56605456  1.0\n  O  O52  1  0.20976430  0.06914396  0.27890726  1.0\n  O  O53  1  0.34766003  0.06894681  0.41660584  1.0\n  O  O54  1  0.64858303  0.20998153  0.85856557  1.0\n  O  O55  1  0.35502516  0.50000000  0.85502516  1.0\n", "composition": {"Nb": 16.0, "O": 40.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-556048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5321, "density": 4.321884340929822, "energy_above_hull": 0.006534566301022338, "formation_energy_per_atom": -3.0276707083928573, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 817.0278638882543}, "record_id": "mp-556048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 14.711328061979671, "alpha": 90.97627692753122, "b": 14.711328061979671, "beta": 90.97627692753122, "c": 14.711328061979671, "gamma": 164.99940875024, "matrix": [[-10.31347817, 10.31347817, 1.92028889], [10.31347817, -10.31347817, 1.92028889], [10.31347817, 10.31347817, -1.92028889]], "pbc": [true, true, true], "volume": 817.0278638882543}, "properties": {}, "sites": [{"abc": [0.26647158, 0.86483928, 0.13131087], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.5255240028118155, -4.816980420354399, 1.920288870797111]}, {"abc": [-0.0, 0.86844801, 0.86844801], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [17.913439185829883, 0.0, 0.0]}, {"abc": [0.0, 0.40077054, 0.40077054], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [8.266676430938224, 0.0, 0.0]}, {"abc": [0.40077054, -0.0, 0.40077054], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 8.266676430938224, 0.0]}, {"abc": [0.86483928, 0.73352842, 0.5983687], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.816990836967353, 7.525534213155204, 1.92028696971111]}, {"abc": [0.59922946, -0.0, 0.59922946], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 12.360279909061775, 0.0]}, {"abc": [0.13516072, 0.26647158, 0.4016313], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.496487333032647, 2.7879439568447952, 1.920288890011612e-06]}, {"abc": [0.13155199, -0.0, 0.13155199], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.7135171541701166, 0.0]}, {"abc": [-0.0, 0.13155199, 0.13155199], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.7135171541701166, 0.0, 0.0]}, {"abc": [0.86844801, -0.0, 0.86844801], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 17.913439185829883, 0.0]}, {"abc": [0.86483928, 0.26647158, 0.13131087], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-4.816980420354399, 7.5255240028118155, 1.920288870797111]}, {"abc": [-0.0, 0.59922946, 0.59922946], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [12.360279909061775, 0.0, 0.0]}, {"abc": [0.73352842, 0.86483928, 0.5983687], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.525534213155204, 4.816990836967353, 1.92028696971111]}, {"abc": [0.73352842, 0.13516072, 0.86868913], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.7879541671881833, 15.1304585903544, 1.9202888834612963e-08]}, {"abc": [0.26647158, 0.13516072, 0.4016313], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.7879439568447952, 5.496487333032647, 1.920288890011612e-06]}, {"abc": [0.13516072, 0.73352842, 0.86868913], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [15.1304585903544, 2.7879541671881833, 1.9202888834612963e-08]}, {"abc": [0.06914396, 0.7902357, 0.85937966], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.300157282209337, 1.426229444094706, 0.0]}, {"abc": [0.20649881, 0.20649881, 0.41299662], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.259431624653785, 4.259431624653785, 1.9202888901226345e-06]}, {"abc": [0.93085604, 0.2097643, 0.14062034], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.986679112209338, 8.887248725905295, 1.9202888899999997]}, {"abc": [0.35141697, 0.79001847, 0.14143443], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.982187901870649, -3.0648260892878625, 1.9202908294917789]}, {"abc": [0.79350119, 0.79350119, 0.58700338], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.054046545346214, 6.054046545346214, 1.9202869697111098]}, {"abc": [0.7902357, 0.06914396, 0.85937966], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.426229444094706, 16.300157282209337, 0.0]}, {"abc": [0.2097643, 0.93085604, 0.14062034], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.887248725905295, -5.986679112209338, 1.9202888899999997]}, {"abc": [0.79001847, 0.35141697, 0.14143443], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.0648260892878625, 5.982187901870649, 1.9202908294917789]}, {"abc": [0.20998153, 0.35141697, 0.5613985], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.24866249732509, 4.3312798515164, 0.0]}, {"abc": [0.93018909, 0.06981091, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-8.873491577374331, 8.873491577374331, 1.9202888900000001]}, {"abc": [0.5, 0.64497484, 0.14497484], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.990389695078486, -2.220446049250313e-16, 1.9202888900000001]}, {"abc": [0.06981091, 0.06981091, 0.13962383], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.440007322716791, 1.440007322716791, -3.859780668857837e-06]}, {"abc": [0.93105319, 0.34766003, 0.27871322], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.1423099100269094, 8.891315330347723, 1.9202888900000001]}, {"abc": [0.5, 0.06605456, 0.56605456], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3625045251779104, 10.31347817, 0.0]}, {"abc": [0.20649881, 0.79350119, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.054036231868044, -6.054036231868044, 1.92028889]}, {"abc": [0.93018909, 0.93018909, 0.86037617], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.873470847283208, 8.873470847283208, 1.9202927497806692]}, {"abc": [0.5, 0.35502516, 0.85502516], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.323088474921513, 10.31347817, 0.0]}, {"abc": [0.93105319, 0.65233997, 0.58339416], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.14232022350508, 8.891325643825894, 1.92028696971111]}, {"abc": [0.64858303, 0.79001847, 0.4386015], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.982198318483601, 3.064815672674909, 1.9202888900000001]}, {"abc": [0.79001847, 0.64858303, 0.4386015], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.064815672674909, 5.982198318483601, 1.9202888900000001]}, {"abc": [0.64497484, 0.5, 0.14497484], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.990389695078486, 1.9202888900000001]}, {"abc": [0.34766003, 0.93105319, 0.27871322], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.891315330347723, -3.1423099100269094, 1.9202888900000001]}, {"abc": [0.06894681, 0.65233997, 0.72128678], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.45578808002691, 1.422162839652275, 0.0]}, {"abc": [0.65233997, 0.06894681, 0.72128678], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.422162839652275, 13.45578808002691, 0.0]}, {"abc": [0.93394544, 0.5, 0.43394544], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.881784197001252e-16, 8.950973644822088, 1.9202888900000001]}, {"abc": [0.06894681, 0.34766003, 0.41660584], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.171157946494921, 1.4221525261741057, 1.920288890011612e-06]}, {"abc": [0.06981091, 0.93018909, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.873491577374331, -8.873491577374331, 1.9202888900000001]}, {"abc": [0.93085604, 0.7902357, 0.72109274], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.986689425687508, 8.887259039383466, 1.9202869697111098]}, {"abc": [0.35141697, 0.20998153, 0.5613985], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3312798515164, 7.24866249732509, 0.0]}, {"abc": [0.7902357, 0.93085604, 0.72109274], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.887259039383466, 5.986689425687508, 1.9202869697111098]}, {"abc": [0.5, 0.93394544, 0.43394544], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.950973644822088, 8.881784197001252e-16, 1.9202888900000001]}, {"abc": [0.06914396, 0.2097643, 0.27890726], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.326788744312491, 1.4262191306165366, 1.920288890011612e-06]}, {"abc": [0.65233997, 0.93105319, 0.58339416], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.891325643825894, 3.14232022350508, 1.92028696971111]}, {"abc": [0.79350119, 0.20649881, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.054036231868044, 6.054036231868044, 1.92028889]}, {"abc": [0.20998153, 0.64858303, 0.85856557], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.37830425928786, 4.331290268129353, -1.9394917789572474e-06]}, {"abc": [0.06605456, 0.5, 0.56605456], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.31347817, 1.3625045251779104, 0.0]}, {"abc": [0.2097643, 0.06914396, 0.27890726], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4262191306165366, 4.326788744312491, 1.920288890011612e-06]}, {"abc": [0.34766003, 0.06894681, 0.41660584], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4221525261741057, 7.171157946494921, 1.920288890011612e-06]}, {"abc": [0.64858303, 0.20998153, 0.85856557], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.331290268129353, 13.37830425928786, -1.9394917789572474e-06]}, {"abc": [0.35502516, 0.5, 0.85502516], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.31347817, 7.323088474921513, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.87190600\n_cell_length_b   19.78875700\n_cell_length_c   20.81448077\n_cell_angle_alpha   64.29076373\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb28 O70'\n_cell_volume   1436.93497824\n_cell_formula_units_Z   14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nb  Nb0  1  0.01130500  0.15985100  0.83412700  1.0\n  Nb  Nb1  1  0.49961700  0.42148700  0.70358200  1.0\n  Nb  Nb2  1  0.99289800  0.00405600  0.76314900  1.0\n  Nb  Nb3  1  0.02046300  0.15570700  0.56655500  1.0\n  Nb  Nb4  1  0.99803800  0.69319900  0.62887900  1.0\n  Nb  Nb5  1  0.99289800  0.99594400  0.23685100  1.0\n  Nb  Nb6  1  0.00348300  0.15156000  0.30343500  1.0\n  Nb  Nb7  1  0.50372100  0.73427900  0.84158100  1.0\n  Nb  Nb8  1  0.99903300  0.31509800  0.63909100  1.0\n  Nb  Nb9  1  0.99903300  0.68490200  0.36090900  1.0\n  Nb  Nb10  1  0.00348300  0.84844000  0.69656500  1.0\n  Nb  Nb11  1  0.99982500  0.53177800  0.56216200  1.0\n  Nb  Nb12  1  0.48565700  0.11035800  0.09260300  1.0\n  Nb  Nb13  1  0.50145800  0.58117800  0.77084000  1.0\n  Nb  Nb14  1  0.50642800  0.26526800  0.89804400  1.0\n  Nb  Nb15  1  0.47536500  0.42506100  0.96406100  1.0\n  Nb  Nb16  1  0.49961700  0.57851300  0.29641800  1.0\n  Nb  Nb17  1  0.97253300  0.00000000  0.50000000  1.0\n  Nb  Nb18  1  0.76621000  0.00000000  0.00000000  1.0\n  Nb  Nb19  1  0.48565700  0.88964200  0.90739700  1.0\n  Nb  Nb20  1  0.99982500  0.46822200  0.43783800  1.0\n  Nb  Nb21  1  0.02046300  0.84429300  0.43344500  1.0\n  Nb  Nb22  1  0.50145800  0.41882200  0.22916000  1.0\n  Nb  Nb23  1  0.50372100  0.26572100  0.15841900  1.0\n  Nb  Nb24  1  0.01130500  0.84014900  0.16587300  1.0\n  Nb  Nb25  1  0.99803800  0.30680100  0.37112100  1.0\n  Nb  Nb26  1  0.47536500  0.57493900  0.03593900  1.0\n  Nb  Nb27  1  0.50642800  0.73473200  0.10195600  1.0\n  O  O28  1  0.49981300  0.18186300  0.13181300  1.0\n  O  O29  1  0.50498700  0.33941000  0.06638200  1.0\n  O  O30  1  0.00155100  0.75457000  0.81305500  1.0\n  O  O31  1  0.99976600  0.57723100  0.46171200  1.0\n  O  O32  1  0.00688700  0.08672200  0.93891300  1.0\n  O  O33  1  0.49548000  0.01370000  0.20631500  1.0\n  O  O34  1  0.00020800  0.40499700  0.25911500  1.0\n  O  O35  1  0.00703100  0.07952700  0.53612100  1.0\n  O  O36  1  0.99976600  0.42276900  0.53828800  1.0\n  O  O37  1  0.49943800  0.16545900  0.57383700  1.0\n  O  O38  1  0.49959900  0.34133800  0.20097400  1.0\n  O  O39  1  0.50356700  0.50092800  0.86192900  1.0\n  O  O40  1  0.99964700  0.42633300  0.67072100  1.0\n  O  O41  1  0.49943800  0.83454100  0.42616300  1.0\n  O  O42  1  0.00020800  0.59500300  0.74088500  1.0\n  O  O43  1  0.49996200  0.34046900  0.79161300  1.0\n  O  O44  1  0.49928100  0.66429600  0.65336100  1.0\n  O  O45  1  0.49981700  0.50357400  0.58582200  1.0\n  O  O46  1  0.00029500  0.41499600  0.96337600  1.0\n  O  O47  1  0.49959900  0.65866200  0.79902600  1.0\n  O  O48  1  0.99180800  0.91817700  0.32675500  1.0\n  O  O49  1  0.00006600  0.24630100  0.73722200  1.0\n  O  O50  1  0.49944500  0.34324600  0.64545900  1.0\n  O  O51  1  0.99886800  0.07640300  0.26441800  1.0\n  O  O52  1  0.50536100  0.82012000  0.15315400  1.0\n  O  O53  1  0.99511800  0.23830900  0.46602500  1.0\n  O  O54  1  0.49981700  0.49642600  0.41417800  1.0\n  O  O55  1  0.99974000  0.76216300  0.66822100  1.0\n  O  O56  1  0.00003200  0.60732100  0.58889600  1.0\n  O  O57  1  0.50136800  0.82593200  0.72321600  1.0\n  O  O58  1  0.49981300  0.81813700  0.86818700  1.0\n  O  O59  1  0.49907500  0.00000000  0.50000000  1.0\n  O  O60  1  0.49459400  0.02629900  0.05953400  1.0\n  O  O61  1  0.99964700  0.57366700  0.32927900  1.0\n  O  O62  1  0.00688700  0.91327800  0.06108700  1.0\n  O  O63  1  0.49511100  0.18146300  0.99688100  1.0\n  O  O64  1  0.99180800  0.08182300  0.67324500  1.0\n  O  O65  1  0.50356700  0.49907200  0.13807100  1.0\n  O  O66  1  0.00029500  0.58500400  0.03662400  1.0\n  O  O67  1  0.00362500  0.91889000  0.60267700  1.0\n  O  O68  1  0.49996200  0.65953100  0.20838700  1.0\n  O  O69  1  0.00458600  0.91421400  0.19556900  1.0\n  O  O70  1  0.00458600  0.08578600  0.80443100  1.0\n  O  O71  1  0.49945200  0.50124000  0.27170000  1.0\n  O  O72  1  0.99974000  0.23783700  0.33177900  1.0\n  O  O73  1  0.00155100  0.24543000  0.18694500  1.0\n  O  O74  1  0.99867100  0.25309200  0.59721000  1.0\n  O  O75  1  0.49548000  0.98630000  0.79368500  1.0\n  O  O76  1  0.50136800  0.17406800  0.27678400  1.0\n  O  O77  1  0.50536100  0.17988000  0.84684600  1.0\n  O  O78  1  0.00362500 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0.08111, 0.397323], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.01403565925, 5.192659144346, 7.451393555385]}, {"abc": [0.499445, 0.656754, 0.354541], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.93380409217, 16.19764207467, 6.649060141295]}, {"abc": [0.998671, 0.746908, 0.40279], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.866760236926, 18.417337772836, 7.553921646049999]}, {"abc": [0.993879, 0.915036, 0.882108], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.848206063374, 26.072341610748, 16.54304902146]}, {"abc": [0.506181, 0.339069, 0.927212], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.959885250986, 15.081933206577, 17.38892921194]}, {"abc": [0.499281, 0.335704, 0.346639], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.933169099586, 9.773111226196, 6.500866072805]}, {"abc": [0.495111, 0.818537, 0.003119], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9170232515660002, 16.225992524537002, 0.058493710404999996]}, {"abc": [0.499452, 0.49876, 0.7283], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.933831195512, 16.44596120092, 13.6585345585]}, {"abc": [0.494594, 0.973701, 0.940466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9150214761639999, 27.760187465649004, 17.63749466167]}, {"abc": [3.2e-05, 0.392679, 0.411104], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.000123900992, 11.482656700851, 7.709842360480001]}, {"abc": [0.007031, 0.920473, 0.463879], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.027223371086, 22.403571131209, 8.699584446605]}, {"abc": [0.995118, 0.761691, 0.533975], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.853003354908, 19.894398380787003, 10.014164480125]}, {"abc": [0.500104, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.936355678224, 9.8943785, 0.0]}, {"abc": [0.993879, 0.084964, 0.117892], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.848206063374, 2.7458273892519998, 2.21094597854]}, {"abc": [0.998868, 0.923597, 0.735582], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.867523002408, 24.918709536713003, 13.79510115009]}, {"abc": [0.504987, 0.66059, 0.933618], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.955262195222, 21.502276559246, 17.509067303909998]}, {"abc": [0.003514, 0.247437, 0.885335], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.013605877684000001, 12.890525138829, 16.603568163325]}, {"abc": [0.506181, 0.660931, 0.072788], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.959885250986, 13.736235793423, 1.3650657880600001]}, {"abc": [0.003514, 0.752563, 0.114665], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.013605877684000001, 15.927643861171001, 2.150426836675]}, {"abc": [6.6e-05, 0.753699, 0.262778], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.000255545796, 17.287497188679, 4.92813729811]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2y", "number": 3, "point_group": "2", "symbol": "P2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.86273200\n_cell_length_b   14.71097224\n_cell_length_c   15.43864190\n_cell_angle_alpha   104.89077689\n_cell_angle_beta   97.18336953\n_cell_angle_gamma   97.53233096\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb16 O40'\n_cell_volume   828.90028385\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  Nb  Nb0  1  0.16956100  0.24709400  0.09664600  1.0\n  Nb  Nb1  1  0.30575700  0.51177900  0.09772200  1.0\n  Nb  Nb2  1  0.96103200  0.02270900  0.89865900  1.0\n  Nb  Nb3  1  0.32870700  0.32897900  0.37121800  1.0\n  Nb  Nb4  1  0.63670000  0.67217200  0.62891600  1.0\n  Nb  Nb5  1  0.82811000  0.75346600  0.90291900  1.0\n  Nb  Nb6  1  0.53157400  0.40860800  0.63226800  1.0\n  Nb  Nb7  1  0.78263500  0.93977800  0.62873500  1.0\n  Nb  Nb8  1  0.69376500  0.48833100  0.90159700  1.0\n  Nb  Nb9  1  0.03879400  0.97831100  0.10110100  1.0\n  Nb  Nb10  1  0.21936600  0.06121100  0.37090500  1.0\n  Nb  Nb11  1  0.55780100  0.21651400  0.89954500  1.0\n  Nb  Nb12  1  0.61496900  0.86208500  0.36544000  1.0\n  Nb  Nb13  1  0.38810700  0.13868300  0.63393900  1.0\n  Nb  Nb14  1  0.46577700  0.59258300  0.36783000  1.0\n  Nb  Nb15  1  0.44082900  0.78363000  0.09960400  1.0\n  O  O16  1  0.64164700  0.23228800  0.05455800  1.0\n  O  O17  1  0.62844300  0.34413600  0.91020500  1.0\n  O  O18  1  0.29823500  0.09237800  0.50152700  1.0\n  O  O19  1  0.12876500  0.89755400  0.35784000  1.0\n  O  O20  1  0.48704400  0.06099900  0.91311800  1.0\n  O  O21  1  0.38773200  0.54855300  0.22061300  1.0\n  O  O22  1  0.52696500  0.83441300  0.22232900  1.0\n  O  O23  1  0.05536500  0.18612000  0.92587400  1.0\n  O  O24  1  0.12048300  0.01796500  0.22366000  1.0\n  O  O25  1  0.75482700  0.72923100  0.78242000  1.0\n  O  O26  1  0.24168000  0.27192500  0.21748700  1.0\n  O  O27  1  0.77281200  0.62662600  0.91815100  1.0\n  O  O28  1  0.94295000  0.81449200  0.07368000  1.0\n  O  O29  1  0.45398400  0.26553400  0.64562200  1.0\n  O  O30  1  0.07433200  0.09053100  0.06125800  1.0\n  O  O31  1  0.58651000  0.54114500  0.63734900  1.0\n  O  O32  1  0.01432200  0.39607500  0.64064200  1.0\n  O  O33  1  0.30871500  0.97978800  0.63920800  1.0\n  O  O34  1  0.47186600  0.16504500  0.77678300  1.0\n  O  O35  1  0.61136100  0.45153600  0.77877400  1.0\n  O  O36  1  0.27891300  0.18319300  0.36347500  1.0\n  O  O37  1  0.41351500  0.45984500  0.36269400  1.0\n  O  O38  1  0.83300700  0.31444100  0.35133000  1.0\n  O  O39  1  0.37110300  0.65589200  0.08805100  1.0\n  O  O40  1  0.98425500  0.60469800  0.35832500  1.0\n  O  O41  1  0.88067700  0.98430400  0.77600900  1.0\n  O  O42  1  0.21142100  0.48601200  0.93722300  1.0\n  O  O43  1  0.72408600  0.81811900  0.63696900  1.0\n  O  O44  1  0.42472100  0.35795400  0.49999400  1.0\n  O  O45  1  0.78764000  0.51378000  0.06164800  1.0\n  O  O46  1  0.57015200  0.64351200  0.49998000  1.0\n  O  O47  1  0.70298900  0.90781100  0.49799700  1.0\n  O  O48  1  0.69241700  0.02065500  0.35984300  1.0\n  O  O49  1  0.87281500  0.10302600  0.64095500  1.0\n  O  O50  1  0.51259100  0.94009600  0.08689100  1.0\n  O  O51  1  0.35639800  0.76861100  0.94480700  1.0\n  O  O52  1  0.22632000  0.37383000  0.08090700  1.0\n  O  O53  1  0.54716400  0.73516500  0.35421200  1.0\n  O  O54  1  0.16524500  0.68563300  0.64838200  1.0\n  O  O55  1  0.92436200  0.91049300  0.93857000  1.0\n", "composition": {"Nb": 16.0, "O": 40.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-680944"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": 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1.0595207298100002, 0.901348864324]}, {"abc": [0.58651, 0.541145, 0.637349], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.008432176866000285, 5.178767218169, 9.377939164322001]}, {"abc": [0.014322, 0.396075, 0.640642], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.945245753689, 3.0490428054820002, 9.426392293876]}, {"abc": [0.308715, 0.979788, 0.639208], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.9309465114879998, 11.568036670984, 9.405292449424]}, {"abc": [0.471866, 0.165045, 0.776783], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.004817506840000041, -0.8998827137169996, 11.429567972773999]}, {"abc": [0.611361, 0.451536, 0.778774], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.012662760985999721, 3.2698351546060005, 11.458863502972]}, {"abc": [0.278913, 0.183193, 0.363475], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.022398310420000067, 1.1243144371509999, 5.34816315355]}, {"abc": [0.413515, 0.459845, 0.362694], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.01034261938899994, 5.162340914814001, 5.336671536732]}, {"abc": [0.833007, 0.314441, 0.35133], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9330629604770002, 3.0901429080420004, 5.169461890739999]}, {"abc": [0.371103, 0.655892, 0.088051], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0013337407070001805, 9.190701048415, 1.295580476878]}, {"abc": [0.984255, 0.604698, 0.358325], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9440586716289998, 7.293481317161, 5.27238616685]}, {"abc": [0.880677, 0.984304, 0.776009], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.005582470115000238, 11.051511815117001, 11.418179353801998]}, {"abc": [0.211421, 0.486012, 0.937223], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.929897601559, 3.0980884864669997, 13.790278603094]}, {"abc": [0.724086, 0.818119, 0.636969], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.010395188892000196, 9.219782625357, 9.372347852682]}, {"abc": [0.424721, 0.357954, 0.499994], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.014946938792000042, 3.0918486336020004, 7.3569007161319995]}, {"abc": [0.78764, 0.51378, 0.061648], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.932657170028, 7.230537389968, 0.9070873157439999]}, {"abc": [0.570152, 0.643512, 0.49998], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.003828124419999912, 7.256495243964001, 7.356694720439999]}, {"abc": [0.702989, 0.907811, 0.497997], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0034404465679995777, 11.119482303489, 7.327516902066]}, {"abc": [0.692417, 0.020655, 0.359843], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9401029162619996, -1.2306828819370002, 5.294721985454]}, {"abc": [0.872815, 0.103026, 0.640955], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9353931860629998, -1.2261256851129998, 9.43099776899]}, {"abc": [0.512591, 0.940096, 0.086891], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0006222428390000034, 13.340479606583001, 1.2785122623979999]}, {"abc": [0.356398, 0.768611, 0.944807], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.929494500134, 7.187234900099002, 13.901869412245999]}, {"abc": [0.22632, 0.37383, 0.080907], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.002872454073000019, 5.107513101207, 1.190463818046]}, {"abc": [0.547164, 0.735165, 0.354212], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.01204137339500011, 9.213725997331998, 5.211867575336]}, {"abc": [0.165245, 0.685633, 0.648382], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.935595725039, 7.239015377878, 9.540278483596]}, {"abc": [0.924362, 0.910493, 0.93857], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0028341037329999708, 9.282998553746001, 13.810098331459999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.51573649\n_cell_length_b   7.73121522\n_cell_length_c   11.39097549\n_cell_angle_alpha   99.72313305\n_cell_angle_beta   92.01661777\n_cell_angle_gamma   80.29335282\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb20 O50'\n_cell_volume   985.24439531\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  Nb  Nb0  1  0.88356328  0.10724452  0.31903052  1.0\n  Nb  Nb1  1  0.89306510  0.61033375  0.32801013  1.0\n  Nb  Nb2  1  0.55965411  0.17174165  0.20849465  1.0\n  Nb  Nb3  1  0.56357075  0.65430202  0.20950984  1.0\n  Nb  Nb4  1  0.80078336  0.43691208  0.55270556  1.0\n  Nb  Nb5  1  0.78255135  0.94384775  0.55544323  1.0\n  Nb  Nb6  1  0.32517789  0.94605982  0.11459083  1.0\n  Nb  Nb7  1  0.32185195  0.44921393  0.11193560  1.0\n  Nb  Nb8  1  0.47422813  0.98445784  0.41535356  1.0\n  Nb  Nb9  1  0.00326468  0.99845404  0.99681944  1.0\n  Nb  Nb10  1  0.99673532  0.50154596  0.00318056  1.0\n  Nb  Nb11  1  0.52577187  0.51554216  0.58464644  1.0\n  Nb  Nb12  1  0.67482211  0.55394018  0.88540917  1.0\n  Nb  Nb13  1  0.67814805  0.05078607  0.88806440  1.0\n  Nb  Nb14  1  0.19921664  0.06308792  0.44729444  1.0\n  Nb  Nb15  1  0.21744865  0.55615225  0.44455677  1.0\n  Nb  Nb16  1  0.44034589  0.32825835  0.79150535  1.0\n  Nb  Nb17  1  0.43642925  0.84569798  0.79049016  1.0\n  Nb  Nb18  1  0.11643672  0.39275548  0.68096948  1.0\n  Nb  Nb19  1  0.10693490  0.88966625  0.67198987  1.0\n  O  O20  1  0.93352357  0.55746013  0.16565347  1.0\n  O  O21  1  0.93246967  0.05784714  0.16427074  1.0\n  O  O22  1  0.60603776  0.09468666  0.03918193  1.0\n  O  O23  1  0.60580135  0.61808543  0.03608402  1.0\n  O  O24  1  0.86072347  0.87647663  0.36006230  1.0\n  O  O25  1  0.86720366  0.37363179  0.36700772  1.0\n  O  O26  1  0.71069514  0.15016783  0.26701090  1.0\n  O  O27  1  0.71303486  0.62885802  0.26503597  1.0\n  O  O28  1  0.95569660  0.41833185  0.61804582  1.0\n  O  O29  1  0.95654090  0.90965072  0.60918381  1.0\n  O  O30  1  0.51177622  0.42040387  0.18914460  1.0\n  O  O31  1  0.51356102  0.92311180  0.20748254  1.0\n  O  O32  1  0.81272158  0.17254256  0.51073272  1.0\n  O  O33  1  0.81122586  0.67612593  0.50816170  1.0\n  O  O34  1  0.36476669  0.19327922  0.13543754  1.0\n  O  O35  1  0.36103748  0.69557078  0.14204879  1.0\n  O  O36  1  0.63905994  0.45715166  0.46724361  1.0\n  O  O37  1  0.63119984  0.96258925  0.47609423  1.0\n  O  O38  1  0.48200167  0.73139948  0.36248075  1.0\n  O  O39  1  0.47966425  0.20808537  0.36138457  1.0\n  O  O40  1  0.16590586  0.47408121  0.06441685  1.0\n  O  O41  1  0.16670899  0.97784820  0.07510311  1.0\n  O  O42  1  0.70718032  0.49474036  0.69088333  1.0\n  O  O43  1  0.72926127  0.99597884  0.70732083  1.0\n  O  O44  1  0.00000000  0.25000000  -0.00000000  1.0\n  O  O45  1  0.00000000  0.75000000  -0.00000000  1.0\n  O  O46  1  0.29281968  0.00525964  0.30911667  1.0\n  O  O47  1  0.27073873  0.50402116  0.29267917  1.0\n  O  O48  1  0.83409414  0.02591879  0.93558315  1.0\n  O  O49  1  0.83329101  0.52215180  0.92489689  1.0\n  O  O50  1  0.52033575  0.29191463  0.63861543  1.0\n  O  O51  1  0.51799833  0.76860052  0.63751925  1.0\n  O  O52  1  0.36094006  0.04284834  0.53275639  1.0\n  O  O53  1  0.36880016  0.53741075  0.52390577  1.0\n  O  O54  1  0.63896252  0.80442922  0.85795121  1.0\n  O  O55  1  0.63523331  0.30672078  0.86456246  1.0\n  O  O56  1  0.18727742  0.32745744  0.48926728  1.0\n  O  O57  1  0.18877414  0.82387407  0.49183830  1.0\n  O  O58  1  0.48643898  0.57688820  0.79251746  1.0\n  O  O59  1  0.48822378  0.07959613  0.81085540  1.0\n  O  O60  1  0.04430340  0.08166815  0.38195418  1.0\n  O  O61  1  0.04345910  0.59034928  0.39081619  1.0\n  O  O62  1  0.28930486  0.34983217  0.73298910  1.0\n  O  O63  1  0.28696514  0.87114198  0.73496403  1.0\n  O  O64  1  0.13279634  0.12636821  0.63299228  1.0\n  O  O65  1  0.13927653  0.62352337  0.63993770  1.0\n  O  O66  1  0.39396224  0.40531334  0.96081807  1.0\n  O  O67  1  0.39419865  0.88191457  0.96391598  1.0\n  O  O68  1  0.06753033  0.44215286  0.83572926  1.0\n  O  O69  1  0.06647643  0.94253987  0.83434653  1.0\n", "composition": {"Nb": 20.0, "O": 50.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-766361"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1390000000000002, "density": 4.47997972360628, "energy_above_hull": 0.011876653408162241, "formation_energy_per_atom": -3.022328621285716, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 985.2443953137846}, "record_id": "mp-766361", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.515736487180847, "alpha": 99.7231330462515, "b": 7.731215218462136, "beta": 92.01661776907724, "c": 11.390975494416718, "gamma": 80.29335282208618, "matrix": [[-8.054883, 7.9986492, 1.93717776], [6.854e-05, 0.00434001, 7.731214], [7.96538209, 7.91129927, -1.92830359]], "pbc": [true, true, true], "volume": 985.2443953137846}, "properties": {}, "sites": [{"abc": [0.88356328, 0.10724452, 0.31903052], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-4.575791502785451, 9.591724084994341, 1.925561772980366]}, {"abc": [0.8930651, 0.61033375, 0.32801013], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-4.580767044767503, 9.740949604262862, 5.816143571389309]}, {"abc": [0.55965411, 0.17174165, 0.20849465], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-2.847197054375621, 6.1266858320505335, 2.0098799619569]}, {"abc": [0.56357075, 0.65430202, 0.20950984], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-2.8706256803970343, 6.168139450190537, 5.746287083726475]}, {"abc": [0.80078336, 0.43691208, 0.55270556], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-2.0476753585254963, 10.779700477986575, 3.8633363896742328]}, {"abc": [0.78255135, 0.94384775, 0.55544323], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.878977318163514, 10.65772765833534, 7.74196683549628]}, {"abc": [0.32517789, 0.94605982, 0.11459083], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.7064452702365727, 3.5116521285132802, 7.723152392903126]}, {"abc": 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0.67612593, 0.5081617], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.4865809431991845, 10.51186475565773, 5.818872919697389]}, {"abc": [0.36476669, 0.19327922, 0.13543754], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8593280074598726, 3.989966538235336, 1.9397362364271258]}, {"abc": [0.36103748, 0.69557078, 0.14204879], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.7765940978214079, 4.014621423344307, 5.80308713739721]}, {"abc": [0.63905994, 0.45715166, 0.46724361], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4257478307512983, 8.810104351314129, 3.871322486422614]}, {"abc": [0.63119984, 0.96258925, 0.47609423], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2919024321571837, 8.819447676477232, 7.746675565125772]}, {"abc": [0.48200167, 0.73139948, 0.36248075], "label": "O", 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6.070531140678645, 0.013628504798053331]}, {"abc": [0.13927653, 0.62352337, 0.6399377], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.975534876791583, 6.179468861779789, 3.856401839590809]}, {"abc": [0.39396224, 0.40531334, 0.96081807], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.479991077084769, 10.75424411554875, 2.0439901244846714]}, {"abc": [0.39419865, 0.88191457, 0.96391598], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.502795525273476, 10.78271202343186, 5.723180483497635]}, {"abc": [0.06753033, 0.44215286, 0.83572926], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.112984277748588, 7.153774652419805, 1.9376569024474573]}, {"abc": [0.06647643, 0.94253987, 0.83434653], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.110493642690648, 7.136577369815588, 5.806880691159333]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.93537735\n_cell_length_b   9.64628495\n_cell_length_c   5.31936257\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   Nb2O5\n_chemical_formula_sum   'Nb8 O20'\n_cell_volume   509.80494798\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  Nb  Nb0  1  0.03283971  0.71908460  0.86124542  1.0\n  Nb  Nb1  1  0.15096969  0.40572306  0.13815952  1.0\n  Nb  Nb2  1  0.34903031  0.59427694  0.63815952  1.0\n  Nb  Nb3  1  0.46716029  0.28091540  0.36124542  1.0\n  Nb  Nb4  1  0.53283971  0.78091540  0.13875458  1.0\n  Nb  Nb5  1  0.65096969  0.09427694  0.86184048  1.0\n  Nb  Nb6  1  0.84903031  0.90572306  0.36184048  1.0\n  Nb  Nb7  1  0.96716029  0.21908460  0.63875458  1.0\n  O  O8  1  0.01810829  0.53544090  0.97326141  1.0\n  O  O9  1  0.98944012  0.84359705  0.11869473  1.0\n  O  O10  1  0.07936782  0.24864063  0.90898361  1.0\n  O  O11  1  0.22094303  0.54257388  0.35941303  1.0\n  O  O12  1  0.21401285  0.73316262  0.76688536  1.0\n  O  O13  1  0.28598715  0.26683738  0.26688536  1.0\n  O  O14  1  0.27905697  0.45742612  0.85941303  1.0\n  O  O15  1  0.42063218  0.75135937  0.40898361  1.0\n  O  O16  1  0.51055988  0.15640295  0.61869473  1.0\n  O  O17  1  0.48189171  0.46455910  0.47326141  1.0\n  O  O18  1  0.51810829  0.96455910  0.02673859  1.0\n  O  O19  1  0.48944012  0.65640295  0.88130527  1.0\n  O  O20  1  0.57936782  0.25135937  0.09101639  1.0\n  O  O21  1  0.72094303  0.95742612  0.64058697  1.0\n  O  O22  1  0.71401285  0.76683738  0.23311464  1.0\n  O  O23  1  0.78598715  0.23316262  0.73311464  1.0\n  O  O24  1  0.77905697  0.04257388  0.14058697  1.0\n  O  O25  1  0.92063218  0.74864063  0.59101639  1.0\n  O  O26  1  0.01055988  0.34359705  0.38130527  1.0\n  O  O27  1  0.98189171  0.03544090  0.52673859  1.0\n", "composition": {"Nb": 8.0, "O": 20.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-776896"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.4469, "density": 3.463187190543735, "energy_above_hull": 0.05922132576530714, "formation_energy_per_atom": -2.9749839489285717, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 509.80494798024336}, "record_id": "mp-776896", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.93537735, "alpha": 90.0, "b": 9.64628495, "beta": 90.0, "c": 5.31936257, "gamma": 90.0, "matrix": [[9.93537735, 0.0, 0.0], [0.0, 9.64628495, 0.0], [0.0, 0.0, 5.31936257]], "pbc": [true, true, true], "volume": 509.80494798024336}, "properties": {}, "sites": [{"abc": [0.03283971, 0.7190846, 0.86124542], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.3262749109145685, 6.936494954756769, 4.58127665073193]}, {"abc": [0.15096969, 0.40572306, 0.13815952], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.4999408385625213, 3.9137202475459474, 0.7349205793771665]}, {"abc": [0.34903031, 0.59427694, 0.63815952], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.4677478364374785, 5.732564702454053, 3.3946018643771665]}, {"abc": [0.46716029, 0.2809154, 0.36124542], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.641413764085431, 2.70978999524323, 1.9215953657319294]}, {"abc": [0.53283971, 0.7809154, 0.13875458], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.293963585914568, 7.532932470243231, 0.7380859192680705]}, {"abc": [0.65096969, 0.09427694, 0.86184048], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.467629513562522, 0.909422227454053, 4.5844419906228335]}, {"abc": [0.84903031, 0.90572306, 0.36184048], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [8.435436511437478, 8.736862722545947, 1.9247607056228337]}, {"abc": [0.96716029, 0.2190846, 0.63875458], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.609102439085431, 2.1133524797567698, 3.3977672042680704]}, {"abc": [0.01810829, 0.5354409, 0.97326141], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.17991269431323148, 5.165015495284455, 5.177130315179424]}, {"abc": [0.98944012, 0.84359705, 0.11869473], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.830460957429281, 8.137577527279397, 0.6313803040182561]}, {"abc": [0.07936782, 0.24864063, 0.90898361], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.788549241146877, 2.3984583671275184, 4.8352133917774776]}, {"abc": [0.22094303, 0.54257388, 0.35941303], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1951523759023703, 5.233822252907106, 1.9118482189522872]}, {"abc": [0.21401285, 0.73316262, 0.76688536], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1262984224989476, 7.072295547208569, 4.079341279464975]}, {"abc": [0.28598715, 0.26683738, 0.26688536], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8413902525010526, 2.573989402791431, 1.4196599944649753]}, {"abc": [0.27905697, 0.45742612, 0.85941303], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7725362990976294, 4.412462697092894, 4.571529503952287]}, {"abc": [0.42063218, 0.75135937, 0.40898361], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.179139433853123, 7.247826582872482, 2.1755321067774775]}, {"abc": [0.51055988, 0.15640295, 0.61869473], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.072605067570717, 1.5087074227206025, 3.291061589018256]}, {"abc": [0.48189171, 0.4645591, 0.47326141], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.787775980686768, 4.481269454715545, 2.5174490301794235]}, {"abc": [0.51810829, 0.9645591, 0.02673859], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.147601369313231, 9.304411929715545, 0.1422322548205763]}, {"abc": [0.48944012, 0.65640295, 0.88130527], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.862772282429281, 6.331849897720603, 4.687982265981744]}, {"abc": [0.57936782, 0.25135937, 0.09101639], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.756237916146876, 2.4246841078724817, 0.4841491782225223]}, {"abc": [0.72094303, 0.95742612, 0.64058697], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1628410509023706, 9.235605172092894, 3.4075143510477126]}, {"abc": [0.71401285, 0.76683738, 0.23311464], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.093987097498948, 7.397131877791431, 1.240021290535025]}, {"abc": [0.78598715, 0.23316262, 0.73311464], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.8090789275010515, 2.249153072208569, 3.899702575535025]}, {"abc": [0.77905697, 0.04257388, 0.14058697], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.740224974097629, 0.410679777907106, 0.7478330660477129]}, {"abc": [0.92063218, 0.74864063, 0.59101639], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.146828108853123, 7.221600842127518, 3.143830463222522]}, {"abc": [0.01055988, 0.34359705, 0.38130527], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.104916392570718, 3.3144350522793977, 2.0283009809817436]}, {"abc": [0.98189171, 0.0354409, 0.52673859], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.755464655686767, 0.341873020284455, 2.8019135398205766]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2ac 2ab", "number": 19, "point_group": "222", "symbol": "P2_12_12_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.82638001\n_cell_length_b   3.85710100\n_cell_length_c   6.80290659\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   89.87991585\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb4 O10'\n_cell_volume   205.35983035\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  Nb  Nb0  1  0.09391100  0.25000000  0.80515700  1.0\n  Nb  Nb1  1  0.27670900  0.25000000  0.26809100  1.0\n  Nb  Nb2  1  0.72329100  0.75000000  0.73190900  1.0\n  Nb  Nb3  1  0.90608900  0.75000000  0.19484300  1.0\n  O  O4  1  0.03115500  0.75000000  0.85596200  1.0\n  O  O5  1  0.17435800  0.25000000  0.55375300  1.0\n  O  O6  1  0.18718700  0.75000000  0.25558000  1.0\n  O  O7  1  0.28449600  0.25000000  0.96945800  1.0\n  O  O8  1  0.49355900  0.25000000  0.31796500  1.0\n  O  O9  1  0.50644100  0.75000000  0.68203500  1.0\n  O  O10  1  0.71550400  0.75000000  0.03054200  1.0\n  O  O11  1  0.81281300  0.25000000  0.74442000  1.0\n  O  O12  1  0.82564200  0.75000000  0.44624700  1.0\n  O  O13  1  0.96884500  0.25000000  0.14403800  1.0\n", "composition": {"Nb": 4.0, "O": 10.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-1101660"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.6140999999999996, "density": 4.298674094353332, "energy_above_hull": 0.06018752826530793, "formation_energy_per_atom": -2.974017746428572, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003012, "volume": 205.3598303532933}, "record_id": "mp-1101660", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.826380013841711, "alpha": 90.0, "b": 3.857101, "beta": 89.87991585009999, "c": 6.802906594894641, "gamma": 90.0, "matrix": [[7.826369, 0.0, 0.01313], [0.0, 3.857101, 0.0], [0.002845, 0.0, 6.802906]], "pbc": [true, true, true], "volume": 205.3598303532933}, "properties": {}, "sites": [{"abc": [0.093911, 0.25, 0.805157], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.7372728108239999, 0.96427525, 5.478640437672]}, {"abc": [0.276709, 0.25, 0.268091], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.1663894585159995, 0.96427525, 1.8274310616160003]}, {"abc": [0.723291, 0.75, 0.731909], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.662824541484, 2.89282575, 4.988604938384]}, {"abc": [0.906089, 0.75, 0.194843], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.0919411891760005, 2.89282575, 1.337395562328]}, {"abc": [0.031155, 0.75, 0.855962], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.246265738085, 2.89282575, 5.823438090722001]}, {"abc": [0.174358, 0.25, 0.553753], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.366165473387, 0.96427525, 3.7694189267580005]}, {"abc": [0.187187, 0.75, 0.25558], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.465721659103, 2.89282575, 1.7411444807899998]}, {"abc": [0.284496, 0.25, 0.969458], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.229328783034, 0.96427525, 6.598867077428]}, {"abc": [0.493559, 0.25, 0.317965], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.863679467696, 0.96427525, 2.1695664359599998]}, {"abc": [0.506441, 0.75, 0.682035], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9655345323040003, 2.89282575, 4.646469564039999]}, {"abc": [0.715504, 0.75, 0.030542], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.599885216965999, 2.89282575, 0.21716892257200002]}, {"abc": [0.812813, 0.25, 0.74442], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.363492340896999, 0.96427525, 5.07489151921]}, {"abc": [0.825642, 0.75, 0.446247], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.463048526612999, 2.89282575, 3.046617073242]}, {"abc": [0.968845, 0.25, 0.144038], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.582948261914999, 0.96427525, 0.9925979092780001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.83744110\n_cell_length_b   14.62795034\n_cell_length_c   15.34099716\n_cell_angle_alpha   73.10380476\n_cell_angle_beta   82.81512072\n_cell_angle_gamma   82.46290404\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb16 O40'\n_cell_volume   813.41863124\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  Nb  Nb0  1  0.06137802  0.97848333  0.89876064  1.0\n  Nb  Nb1  1  0.93862198  0.02151667  0.10123936  1.0\n  Nb  Nb2  1  0.65802573  0.78380326  0.90014428  1.0\n  Nb  Nb3  1  0.34197427  0.21619674  0.09985572  1.0\n  Nb  Nb4  1  0.79215830  0.51328722  0.90239919  1.0\n  Nb  Nb5  1  0.20784170  0.48671278  0.09760081  1.0\n  Nb  Nb6  1  0.92515112  0.24723804  0.90246171  1.0\n  Nb  Nb7  1  0.07484888  0.75276196  0.09753829  1.0\n  Nb  Nb8  1  0.02046777  0.32969856  0.62936590  1.0\n  Nb  Nb9  1  0.97953223  0.67030144  0.37063410  1.0\n  Nb  Nb10  1  0.15507137  0.06127609  0.62858217  1.0\n  Nb  Nb11  1  0.84492863  0.93872391  0.37141783  1.0\n  Nb  Nb12  1  0.75207899  0.86271340  0.63312763  1.0\n  Nb  Nb13  1  0.24792101  0.13728660  0.36687237  1.0\n  Nb  Nb14  1  0.88767740  0.59115590  0.63349030  1.0\n  Nb  Nb15  1  0.11232260  0.40884410  0.36650970  1.0\n  O  O16  1  0.57443164  0.93921308  0.91192464  1.0\n  O  O17  1  0.42556736  0.06078692  0.08807536  1.0\n  O  O18  1  0.12943343  0.81454416  0.92658798  1.0\n  O  O19  1  0.87056657  0.18545584  0.07341202  1.0\n  O  O20  1  0.27329214  0.51442157  0.93899716  1.0\n  O  O21  1  0.72670786  0.48557843  0.06100284  1.0\n  O  O22  1  0.41153073  0.23200010  0.94493644  1.0\n  O  O23  1  0.58846927  0.76799990  0.05506356  1.0\n  O  O24  1  0.51918386  0.31403458  0.64759870  1.0\n  O  O25  1  0.48081614  0.68596542  0.35240130  1.0\n  O  O26  1  0.66905542  0.02127110  0.64061805  1.0\n  O  O27  1  0.33094458  0.97872890  0.35938195  1.0\n  O  O28  1  0.22953644  0.89841989  0.64250522  1.0\n  O  O29  1  0.77046356  0.10158011  0.35749478  1.0\n  O  O30  1  0.37617694  0.60315092  0.64449720  1.0\n  O  O31  1  0.62382306  0.39684908  0.35550280  1.0\n  O  O32  1  0.71465296  0.65563048  0.91506360  1.0\n  O  O33  1  0.28534704  0.34436952  0.08493640  1.0\n  O  O34  1  0.85529188  0.37578420  0.91363104  1.0\n  O  O35  1  0.14470812  0.62421580  0.08636896  1.0\n  O  O36  1  0.98485636  0.08986345  0.94042584  1.0\n  O  O37  1  0.01514364  0.91013655  0.05957416  1.0\n  O  O38  1  0.10204614  0.02001943  0.77589030  1.0\n  O  O39  1  0.89795386  0.97998057  0.22410970  1.0\n  O  O40  1  0.69555833  0.83231686  0.77656848  1.0\n  O  O41  1  0.30444167  0.16768314  0.22343152  1.0\n  O  O42  1  0.83127924  0.55750010  0.77994141  1.0\n  O  O43  1  0.16872076  0.44249990  0.22005859  1.0\n  O  O44  1  0.97588236  0.26601070  0.78222357  1.0\n  O  O45  1  0.02411764  0.73398930  0.21777643  1.0\n  O  O46  1  0.09193136  0.18509407  0.63104420  1.0\n  O  O47  1  0.90806864  0.81490593  0.36895580  1.0\n  O  O48  1  0.81248000  0.73737325  0.63766975  1.0\n  O  O49  1  0.18752000  0.26262675  0.36233025  1.0\n  O  O50  1  0.94792535  0.45607676  0.64807354  1.0\n  O  O51  1  0.05207465  0.54392324  0.35192646  1.0\n  O  O52  1  0.06537949  0.36979260  0.49944842  1.0\n  O  O53  1  0.93462051  0.63020740  0.50055158  1.0\n  O  O54  1  0.20845601  0.08455210  0.49853387  1.0\n  O  O55  1  0.79154399  0.91544790  0.50146613  1.0\n", "composition": {"Nb": 16.0, "O": 40.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-1201852"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9618, "density": 4.34106104215652, "energy_above_hull": 0.005506140765309198, "formation_energy_per_atom": -3.0286991339285714, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 813.4186312404016}, "record_id": "mp-1201852", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8374411, "alpha": 73.10380475848741, "b": 14.627950343970515, "beta": 82.81512072354542, "c": 15.34099715942474, "gamma": 82.46290404278798, "matrix": [[-0.0, -3.8374411, -0.0], [12.15521375, -1.91872005, -7.90861703], [11.52860541, -1.91872005, 9.93760356]], "pbc": [true, true, true], "volume": 813.4186312404016}, "properties": {}, "sites": [{"abc": [0.06137802, 0.97848333, 0.89876064], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [22.25513080356085, 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-2.87930682371176]}, {"abc": [0.92515112, 0.24723804, 0.90246171], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [13.409356175554901, -5.756164893404019, 7.012995728451866]}, {"abc": [0.07484888, 0.75276196, 0.09753829], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [10.2744629844451, -1.9187163065959805, -4.984009198451866]}, {"abc": [0.02046777, 0.32969856, 0.6293659], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [11.263267589476719, -1.9187200704677698, 3.646929162000127]}, {"abc": [0.97953223, 0.67030144, 0.3706341], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [12.42055157052328, -5.756161129532229, -1.6179426320001276]}, {"abc": [0.15507137, 0.06127609, 0.62858217], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.991499777405778, -1.91872212379142, 5.761991281438712]}, {"abc": [0.84492863, 0.93872391, 0.37141783], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [15.692319382594222, -5.75615907620858, -3.733004751438713]}, {"abc": [0.75207899, 0.8627134, 0.63312763], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [17.78554440242773, -5.75615900254614, -0.5310984974268393]}, {"abc": [0.24792101, 0.1372866, 0.36687237], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.898274757572272, -1.9187221974538595, 2.5600850274268385]}, {"abc": [0.8876774, 0.5911559, 0.6334903], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [14.488886023836148, -5.75616295639745, 1.6201498423804903]}, {"abc": [0.1123226, 0.4088441, 0.3665097], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.194933136163852, -1.9187182436025498, 0.4088366876195084]}, {"abc": [0.57443164, 0.93921308, 0.91192464], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [21.92955508241215, -5.75616264315169, 1.6344689896289637]}, {"abc": [0.42556736, 0.06078692, 0.08807536], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7542640775878477, -1.91871471940721, 0.394517540371034]}, {"abc": [0.12943343, 0.81454416, 0.92658798], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.583225572683173, -3.83743831071338, 2.766146193238164]}, {"abc": [0.87056657, 0.18545584, 0.07341202], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.100593587316828, -3.83744288928662, -0.7371596632381642]}, {"abc": [0.27329214, 0.51442157, 0.93899716], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.078231879711222, -3.8374461486394904, 5.263018330944552]}, {"abc": [0.72670786, 0.48557843, 0.06100284], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.605587280288777, -3.8374350513605093, -3.234031800944553]}, {"abc": [0.41153073, 0.2320001, 0.94493644], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.713810159811516, -3.83743667409063, 7.555603788296023]}, {"abc": [0.58846927, 0.7679999, 0.05506356], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.970009000188483, -3.83744452590937, -5.526617258296023]}, {"abc": [0.51918386, 0.31403458, 0.6475987], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.283067321120443, -3.83744253790391, 3.951999919174474]}, {"abc": [0.48081614, 0.68596542, 0.3524013], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.400751838879557, -3.8374386620960896, -1.9230133891744754]}, {"abc": [0.66905542, 0.0212711, 0.64061805], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.6439874841712765, -3.837440749868219, 6.197983230573425]}, {"abc": [0.33094458, 0.9787289, 0.35938195], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.039831675828726, -3.8374404501317803, -4.168996700573425]}, {"abc": [0.22953644, 0.89841989, 0.64250522], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.327674955446728, -3.8374364729091393, -0.7202966805541449]}, {"abc": [0.77046356, 0.10158011, 0.35749478], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.356144204553273, -3.8374447270908605, 2.749283210554143]}, {"abc": [0.37617694, 0.60315092, 0.6444972], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.761582262759003, -3.83744431361704, 1.6346680315578634]}, {"abc": [0.62382306, 0.39684908, 0.3555028], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.922236897240998, -3.8374368863829598, 0.3943184984421353]}, {"abc": [0.71465296, 0.65563048, 0.9150636], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.518735794869176, -5.75616086465296, 3.9084089094713406]}, {"abc": [0.28534704, 0.34436952, 0.0849364], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1650833651308234, -1.9187203353470397, -1.8794223794713418]}, {"abc": [0.85529188, 0.3757842, 0.91363104], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.100629025360677, -5.756159086571829, 6.107369751905576]}, {"abc": [0.14470812, 0.6242158, 0.08636896], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.583190134639324, -1.9187221134281698, -4.078383221905577]}, {"abc": [0.98485636, 0.08986345, 0.94042584], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.934107869790232, -5.75616499148366, 8.634883564455436]}, {"abc": [0.01514364, 0.91013655, 0.05957416], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.749711290209769, -1.9187162085163396, -6.605897034455437]}, {"abc": [0.10204614, 0.02001943, 0.7758903], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.188273560949686, -1.9187240086734405, 7.552164202420576]}, {"abc": [0.89795386, 0.97998057, 0.2241097], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.495545599050315, -5.75615719132656, -5.523177672420576]}, {"abc": [0.69555833, 0.83231686, 0.77656848], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.069740920792302, -5.75616468299843, 1.1347543980796626]}, {"abc": [0.30444167, 0.16768314, 0.22343152], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.614078239207698, -1.9187165170015699, 0.8942321319203368]}, {"abc": [0.83127924, 0.5575001, 0.77994141], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.768169639955403, -5.756160962092039, 3.341693747520715]}, {"abc": [0.16872076, 0.4424999, 0.22005859], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.915649520044597, -1.9187202379079604, -1.312707217520717]}, {"abc": [0.97588236, 0.2660107, 0.78222357], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.25136379921864, -5.756159187975109, 5.669650981765688]}, {"abc": [0.02411764, 0.7339893, 0.21777643], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.432455360781361, -1.9187220120248902, -3.6406644517656885]}, {"abc": [0.09193136, 0.18509407, 0.6310442], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.524917562776585, -1.9187220414642097, 4.80722897428334]}, {"abc": [0.90806864, 0.81490593, 0.3689558], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.158901597223416, -5.75615915853579, -2.77824244428334]}, {"abc": [0.81248, 0.73737325, 0.63766975], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.314372396925535, -5.7561667186401495, 0.505306535287863]}, {"abc": [0.18752, 0.26262675, 0.36233025], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.369446763074466, -1.9187144813598498, 1.523679994712137]}, {"abc": [0.94792535, 0.45607676, 0.64807354], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.0150946235293, -5.7561630166454005, 2.8333614871225783]}, {"abc": [0.05207465, 0.54392324, 0.35192646], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.668724536470698, -1.9187181833545999, -0.8043749571225804]}, {"abc": [0.06537949, 0.3697926, 0.49944842], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.252851852996201, -1.91872011537949, 2.0387723427003968]}, {"abc": [0.93462051, 0.6302074, 0.50055158], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.430967307003797, -5.756161084620509, -0.009785812700397578]}, {"abc": [0.20845601, 0.0845521, 0.49853387], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.775149119261612, -1.9187164018287095, 4.285541783310314]}, {"abc": [0.79154399, 0.9154479, 0.50146613], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.908670040738386, -5.75616479817129, -2.2565552533103146]}], "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_Nb2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.86188500\n_cell_length_b   14.71473807\n_cell_length_c   15.43641314\n_cell_angle_alpha   73.15199910\n_cell_angle_beta   82.81351527\n_cell_angle_gamma   82.47339414\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2O5\n_chemical_formula_sum   'Nb16 O40'\n_cell_volume   828.79677420\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  Nb  Nb0  1  0.83036300  0.24707400  0.90357200  1.0\n  Nb  Nb1  1  0.69419700  0.51187300  0.90244300  1.0\n  Nb  Nb2  1  0.03889700  0.02300300  0.10119700  1.0\n  Nb  Nb3  1  0.67092100  0.32896400  0.62887800  1.0\n  Nb  Nb4  1  0.36373900  0.67209000  0.37108200  1.0\n  Nb  Nb5  1  0.17192400  0.75351300  0.09687600  1.0\n  Nb  Nb6  1  0.46773400  0.40899800  0.36809800  1.0\n  Nb  Nb7  1  0.21718000  0.93991200  0.37141400  1.0\n  Nb  Nb8  1  0.30624200  0.48834800  0.09817600  1.0\n  Nb  Nb9  1  0.96145200  0.97800400  0.89906400  1.0\n  Nb  Nb10  1  0.78056500  0.06097500  0.62901800  1.0\n  Nb  Nb11  1  0.44221600  0.21661200  0.10042600  1.0\n  Nb  Nb12  1  0.38456000  0.86213900  0.63439400  1.0\n  Nb  Nb13  1  0.61262100  0.13862400  0.36614700  1.0\n  Nb  Nb14  1  0.53459200  0.59216100  0.63192900  1.0\n  Nb  Nb15  1  0.55930200  0.78359800  0.90039400  1.0\n  O  O16  1  0.35779300  0.23252500  0.94493300  1.0\n  O  O17  1  0.37185600  0.34407100  0.08994500  1.0\n  O  O18  1  0.70202500  0.09206900  0.49858400  1.0\n  O  O19  1  0.87118400  0.89744400  0.64197200  1.0\n  O  O20  1  0.51342600  0.06051000  0.08723200  1.0\n  O  O21  1  0.61225100  0.54890900  0.77961700  1.0\n  O  O22  1  0.47292700  0.83428100  0.77767500  1.0\n  O  O23  1  0.94444000  0.18621600  0.07419300  1.0\n  O  O24  1  0.87957700  0.01796200  0.77645400  1.0\n  O  O25  1  0.24499600  0.72936500  0.21740400  1.0\n  O  O26  1  0.75826600  0.27178300  0.78276000  1.0\n  O  O27  1  0.22746100  0.62636200  0.08203800  1.0\n  O  O28  1  0.05681700  0.81441200  0.92629600  1.0\n  O  O29  1  0.54645500  0.26527200  0.35457800  1.0\n  O  O30  1  0.92544800  0.09066700  0.93869000  1.0\n  O  O31  1  0.41297400  0.54151600  0.36268500  1.0\n  O  O32  1  0.98481900  0.39570200  0.35851600  1.0\n  O  O33  1  0.69146700  0.97916700  0.36106400  1.0\n  O  O34  1  0.52813900  0.16525000  0.22315900  1.0\n  O  O35  1  0.38873500  0.45126000  0.22102500  1.0\n  O  O36  1  0.72108700  0.18315100  0.63665000  1.0\n  O  O37  1  0.58642400  0.45957500  0.63726100  1.0\n  O  O38  1  0.16818600  0.31444100  0.64892200  1.0\n  O  O39  1  0.62871900  0.65595800  0.91170200  1.0\n  O  O40  1  0.01688700  0.60491700  0.64246000  1.0\n  O  O41  1  0.11941700  0.98415700  0.22387000  1.0\n  O  O42  1  0.78879000  0.48601800  0.06307200  1.0\n  O  O43  1  0.27526200  0.81812200  0.36291500  1.0\n  O  O44  1  0.57558700  0.35847600  0.49983700  1.0\n  O  O45  1  0.21204900  0.51386500  0.93801000  1.0\n  O  O46  1  0.43015600  0.64293300  0.50025600  1.0\n  O  O47  1  0.29685800  0.90814600  0.50200300  1.0\n  O  O48  1  0.30721100  0.02135800  0.63981100  1.0\n  O  O49  1  0.12728200  0.10314600  0.35913700  1.0\n  O  O50  1  0.48701100  0.94047900  0.91277700  1.0\n  O  O51  1  0.64387900  0.76837400  0.05559900  1.0\n  O  O52  1  0.77350500  0.37402800  0.91888200  1.0\n  O  O53  1  0.45235500  0.73543900  0.64563800  1.0\n  O  O54  1  0.83469000  0.68579700  0.35131300  1.0\n  O  O55  1  0.07576300  0.91032500  0.06155200  1.0\n", "composition": {"Nb": 16.0, "O": 40.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb2O5", "identifiers": {"materials_project_id": "mp-1364247"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9797999999999999, "density": 4.260513603522207, "energy_above_hull": 0.1816601621938787, "formation_energy_per_atom": -2.8525451125, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.010327, "volume": 828.7967742017756}, "record_id": "mp-1364247", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.861885, "alpha": 73.15199910183779, "b": 14.71473807375629, "beta": 82.81351526700489, "c": 15.436413143632137, "gamma": 82.47339413976898, "matrix": [[3.861885, 0.0, 0.0], [1.927433, 14.587958, 0.0], [1.931083, 4.257731, 14.711407]], "pbc": [true, true, true], "volume": 828.7967742017756}, "properties": {}, "sites": [{"abc": [0.830363, 0.247074, 0.903572], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.4278575237730005, 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1.425182264532]}, {"abc": [0.467734, 0.408998, 0.368098], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.3054789508580003, 7.533707911722, 5.415239493885999]}, {"abc": [0.21718, 0.939912, 0.371414], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.367572851558, 15.292777681330001, 5.464022519498]}, {"abc": [0.306242, 0.488348, 0.098176], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.313515441462, 7.54200711204, 1.444307093632]}, {"abc": [0.961452, 0.978004, 0.899064], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.3342214470639995, 18.095053939616, 13.226496423048]}, {"abc": [0.780565, 0.060975, 0.629018], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.346663458694, 3.567690177208, 9.253739808326]}, {"abc": [0.442216, 0.216612, 0.100426], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.319223395514, 3.5875136517020003, 1.4774077593819999]}, {"abc": [0.38456, 0.862139, 0.634394], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.371909123489, 15.277926522176, 9.332828332358]}, {"abc": [0.612621, 0.138624, 0.366147], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.340120569978, 3.581196522249, 5.386537538829]}, {"abc": [0.534592, 0.592161, 0.631929], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.42619082774, 11.329003490337001, 9.296564714102999]}, {"abc": [0.559302, 0.783598, 0.900394], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.409028194906, 15.264730158898, 13.246062594358]}, {"abc": [0.357793, 0.232525, 0.944933], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6546758305690004, 7.415335460973, 13.901293950731]}, {"abc": [0.371856, 0.344071, 0.089945], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.272930168738, 5.402254911813, 1.323217502615]}, {"abc": [0.702025, 0.092069, 0.498584], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.851403732474, 3.4659352580059997, 7.334872147688]}, {"abc": [0.871184, 0.897444, 0.641972], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.333876818768, 15.825219464884, 9.444311374604]}, {"abc": [0.513426, 0.06051, 0.087232], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2678733710960004, 1.254127729172, 1.283305455424]}, {"abc": [0.612251, 0.548909, 0.779617], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.927933408943, 11.326860906849, 11.469262991118999]}, {"abc": [0.472927, 0.834281, 0.777675], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9361653900930005, 15.481587143623, 11.440693438724999]}, {"abc": [0.94444, 0.186216, 0.074193], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.149510373947, 3.032405023011, 1.091483419551]}, {"abc": [0.879577, 0.017962, 0.776454], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.930842893873001, 3.5679611674699996, 11.422730810777999]}, {"abc": [0.244996, 0.729365, 0.217404], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.771773716037, 11.565593736994002, 3.1983187274279996]}, {"abc": [0.758266, 0.271783, 0.78276], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.963754143529, 7.297540506674, 11.51550094332]}, {"abc": [0.227461, 0.626362, 0.082038], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.244121199885, 9.486638284574, 1.206894407466]}, {"abc": [0.056817, 0.814412, 0.926296], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5778997430090005, 15.824527245072002, 13.627117458472]}, {"abc": [0.546455, 0.265272, 0.354578], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.306359922425, 5.3794745370940005, 5.216341271246]}, {"abc": [0.925448, 0.090667, 0.93869], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.561416618561001, 5.319335900376, 13.80945063683]}, {"abc": [0.412974, 0.541516, 0.362685], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3389687422730003, 9.443827832063, 5.335606647794999]}, {"abc": [0.984819, 0.395702, 0.358516], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.258270969609, 7.298948843712001, 5.274274792012]}, {"abc": [0.691467, 0.979167, 0.361064], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.254889375918, 15.82136045677, 5.311759457048]}, {"abc": [0.528139, 0.16525, 0.223159], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7890589364619998, 3.3608110517289997, 3.282982874713]}, {"abc": [0.388735, 0.45126, 0.221025], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.79784090113, 7.524026921355, 3.2515887321749997]}, {"abc": [0.721087, 0.183151, 0.63665], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.367190342328, 5.382483536808, 9.366017266550001]}, {"abc": [0.586424, 0.459575, 0.637261], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.381105953878, 9.417546712641, 9.375005936227]}, {"abc": [0.168186, 0.314441, 0.648922], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.508701193089, 7.3499874174599995, 9.546555653254]}, {"abc": [0.628719, 0.655958, 0.911702], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.452927804395, 13.450869621926, 13.412419184714]}, {"abc": [0.016887, 0.604917, 0.64246], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.471796224236, 11.559925647746, 9.45149054122]}, {"abc": [0.119417, 0.984157, 0.22387], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.790382951236, 15.310019220376, 3.29344268509]}, {"abc": [0.78879, 0.486018, 0.063072], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.10478066792, 7.358553780876001, 0.927877862304]}, {"abc": [0.275262, 0.818122, 0.362915], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3407245166409996, 13.479923820741002, 5.338990271405]}, {"abc": [0.575587, 0.358476, 0.499837], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8790160070739996, 7.357604321855, 7.353305540658999]}, {"abc": [0.212049, 0.513865, 0.93801], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.62072437574, 11.49003529298, 13.79944688007]}, {"abc": [0.430156, 0.642933, 0.500256], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.866459142297, 11.50903507995, 7.359469620192]}, {"abc": [0.296858, 0.908146, 0.502003], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.866231485797, 15.385389441061, 7.385170448220999]}, {"abc": [0.307211, 0.021358, 0.639811], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4631078120620002, 3.035712735805, 9.412520024077]}, {"abc": [0.127282, 0.103146, 0.359137], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.383878806159, 3.033798254015, 5.2834105757589995]}, {"abc": [0.487011, 0.940479, 0.912777], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.456138883633, 17.606027080868998, 13.428233947238999]}, {"abc": [0.643879, 0.768374, 0.055599], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.074942339574, 11.445733226161, 0.817939517793]}, {"abc": [0.773505, 0.374028, 0.918882], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.482538676255, 9.368657131566, 13.518047086973999]}, {"abc": [0.452355, 0.735439, 0.645638], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.411232953216, 13.477506170939998, 9.498243392666]}, {"abc": [0.83469, 0.685797, 0.351313], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.22371912173, 11.500174083329, 5.168308527391]}, {"abc": [0.075763, 0.910325, 0.061552], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.166040459796, 13.541854724862, 0.905516523664]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb4O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.84182088\n_cell_length_b   6.71561854\n_cell_length_c   6.71561854\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   Nb4O5\n_chemical_formula_sum   'Nb8 O10'\n_cell_volume   218.36385753\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  Nb  Nb0  1  0.54570458  0.75000000  0.54612267  1.0\n  Nb  Nb1  1  0.04570458  0.95387733  0.75000000  1.0\n  Nb  Nb2  1  0.45429542  0.25000000  0.04612267  1.0\n  Nb  Nb3  1  0.04570458  0.54612267  0.75000000  1.0\n  Nb  Nb4  1  0.45429542  0.25000000  0.45387733  1.0\n  Nb  Nb5  1  0.95429542  0.45387733  0.25000000  1.0\n  Nb  Nb6  1  0.54570458  0.75000000  0.95387733  1.0\n  Nb  Nb7  1  0.95429542  0.04612267  0.25000000  1.0\n  O  O8  1  0.75000000  0.03642224  0.53642224  1.0\n  O  O9  1  0.75000000  0.46357776  0.53642224  1.0\n  O  O10  1  0.75000000  0.75000000  0.25000000  1.0\n  O  O11  1  0.75000000  0.03642224  0.96357776  1.0\n  O  O12  1  0.25000000  0.53642224  0.03642224  1.0\n  O  O13  1  0.75000000  0.46357776  0.96357776  1.0\n  O  O14  1  0.25000000  0.53642224  0.46357776  1.0\n  O  O15  1  0.25000000  0.96357776  0.03642224  1.0\n  O  O16  1  0.25000000  0.96357776  0.46357776  1.0\n  O  O17  1  0.25000000  0.25000000  0.75000000  1.0\n", "composition": {"Nb": 8.0, "O": 10.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb4O5", "identifiers": {"materials_project_id": "mp-28212"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.868690151797188, "energy_above_hull": 0.023646288611111288, "formation_energy_per_atom": -2.467337063333334, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 218.36385753050266}, "record_id": "mp-28212", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.84182088, "alpha": 90.0, "b": 6.71561854, "beta": 90.0, "c": 6.71561854, "gamma": 90.0, "matrix": [[4.84182088, -0.0, 0.0], [-0.0, 6.71561854, 0.0], [0.0, 0.0, 6.71561854]], "pbc": [true, true, true], "volume": 218.36385753050266}, "properties": {}, "sites": [{"abc": [0.54570458, 0.75, 0.54612267], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.6422038297556303, 5.036713905, 3.667551527766302]}, {"abc": [0.04570458, 0.95387733, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.22129338975563043, 6.405876282233699, 5.036713905]}, {"abc": [0.45429542, 0.25, 0.04612267], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.19961705024437, 1.678904635, 0.3097422577663018]}, {"abc": [0.04570458, 0.54612267, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.22129338975563043, 3.667551527766302, 5.036713905]}, {"abc": [0.45429542, 0.25, 0.45387733], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.19961705024437, 1.678904635, 3.0480670122336986]}, {"abc": [0.95429542, 0.45387733, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.62052749024437, 3.0480670122336986, 1.678904635]}, {"abc": [0.54570458, 0.75, 0.95387733], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.6422038297556303, 5.036713905, 6.405876282233699]}, {"abc": [0.95429542, 0.04612267, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.62052749024437, 0.3097422577663018, 1.678904635]}, {"abc": [0.75, 0.03642224, 0.53642224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.63136566, 0.24459787021232962, 3.60240714021233]}, {"abc": [0.75, 0.46357776, 0.53642224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.63136566, 3.1132113997876707, 3.60240714021233]}, {"abc": [0.75, 0.75, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.63136566, 5.036713905, 1.678904635]}, {"abc": [0.75, 0.03642224, 0.96357776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.63136566, 0.24459787021232962, 6.47102066978767]}, {"abc": [0.25, 0.53642224, 0.03642224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.21045522, 3.60240714021233, 0.24459787021232962]}, {"abc": [0.75, 0.46357776, 0.96357776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.63136566, 3.1132113997876707, 6.47102066978767]}, {"abc": [0.25, 0.53642224, 0.46357776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.21045522, 3.60240714021233, 3.1132113997876707]}, {"abc": [0.25, 0.96357776, 0.03642224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.21045522, 6.47102066978767, 0.24459787021232962]}, {"abc": [0.25, 0.96357776, 0.46357776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.21045522, 6.47102066978767, 3.1132113997876707]}, {"abc": [0.25, 0.25, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.21045522, 1.678904635, 5.036713905]}], "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_Nb4O9\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.05807600\n_cell_length_b   5.62157066\n_cell_length_c   6.97231032\n_cell_angle_alpha   105.17793384\n_cell_angle_beta   109.58518509\n_cell_angle_gamma   91.13484558\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb4O9\n_chemical_formula_sum   'Nb4 O9'\n_cell_volume   179.00153773\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  Nb  Nb0  1  0.36940900  0.26306900  0.27874000  1.0\n  Nb  Nb1  1  0.14937400  0.21372600  0.73258300  1.0\n  Nb  Nb2  1  0.60821000  0.72626300  0.70039500  1.0\n  Nb  Nb3  1  0.89108200  0.75839300  0.26828700  1.0\n  O  O4  1  0.13307500  0.12680900  0.41048000  1.0\n  O  O5  1  0.25718200  0.64478800  0.40845100  1.0\n  O  O6  1  0.86846600  0.87598600  0.59548700  1.0\n  O  O7  1  0.86952100  0.72627800  0.97928200  1.0\n  O  O8  1  0.09896400  0.26029700  0.99997000  1.0\n  O  O9  1  0.33022000  0.52218200  0.76881300  1.0\n  O  O10  1  0.57365900  0.99396500  0.24201600  1.0\n  O  O11  1  0.66223400  0.48134300  0.23695900  1.0\n  O  O12  1  0.46259700  0.03491700  0.78922100  1.0\n", "composition": {"Nb": 4.0, "O": 9.0}, "description": "", "elements": ["Nb", "O"], "formula": "Nb4O9", "identifiers": {"materials_project_id": "mp-1232391"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.783240215858422, "energy_above_hull": 0.20098092823076819, "formation_energy_per_atom": -2.785876837307694, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006544, "volume": 179.0015377322127}, "record_id": "mp-1232391", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.058076, "alpha": 105.17793384351404, "b": 5.621570660346448, "beta": 109.58518508920345, "c": 6.972310318462095, "gamma": 91.13484558084275, "matrix": [[5.058076, 0.0, 0.0], [-0.111338, 5.620468, 0.0], [-2.337174, -1.872129, 6.296496]], "pbc": [true, true, true], "volume": 179.0015377322127}, "properties": {}, "sites": [{"abc": [0.369409, 0.263069, 0.27874], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.187745340002, 0.9567336588319999, 1.75508529504]}, {"abc": [0.149374, 0.213726, 0.732583], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.9804247214059999, -0.1702497354389998, 4.612705929168]}, {"abc": [0.60821, 0.726263, 0.700395], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.358566750336, 2.770708160129, 4.41003431592]}, {"abc": [0.891082, 0.758393, 0.268287], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.7956891174599994, 3.760255714901, 1.689268022352]}, {"abc": [0.133075, 0.126809, 0.41048], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.30037838026200014, -0.055745585308, 2.5845856780800003]}, {"abc": [0.257182, 0.644788, 0.408451], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.27443563801399995, 2.859337358605, 2.5718100876960004]}, {"abc": [0.868466, 0.875986, 0.595487], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9034797684099996, 3.808622799625, 3.7494815135520003]}, {"abc": [0.869521, 0.726278, 0.979282], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.028488532564, 2.248680026726, 6.166045195872]}, {"abc": [0.098964, 0.260297, 0.99997], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8655173989020004, -0.4090818771340001, 6.29630710512]}, {"abc": [0.33022, 0.522182, 0.768813], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.18471059725799988, 1.4955901082990002, 4.840827979248]}, {"abc": [0.573659, 0.993965, 0.242016], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.22531124213, 5.133463303556, 1.523852775936]}, {"abc": [0.662234, 0.481343, 0.236959], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7422237209839997, 2.261755112813, 1.492011395664]}, {"abc": [0.462597, 0.034917, 0.789221], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4914163929719999, -1.2812736403529998, 4.969326869616]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.24984649\n_cell_length_b   4.24984649\n_cell_length_c   4.24984649\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   NbO\n_chemical_formula_sum   'Nb3 O3'\n_cell_volume   76.75730698\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  Nb  Nb0  1  0.50000000  -0.00000000  0.50000000  1.0\n  Nb  Nb1  1  0.50000000  0.50000000  -0.00000000  1.0\n  Nb  Nb2  1  -0.00000000  0.50000000  0.50000000  1.0\n  O  O3  1  0.00000000  0.50000000  -0.00000000  1.0\n  O  O4  1  0.00000000  -0.00000000  0.50000000  1.0\n  O  O5  1  0.50000000  0.00000000  -0.00000000  1.0\n", "composition": {"Nb": 3.0, "O": 3.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO", "identifiers": {"materials_project_id": "mp-2311"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.068081579827412, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.287660930833333, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 76.75730697732924}, "record_id": "mp-2311", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.24984649, "alpha": 90.0, "b": 4.24984649, "beta": 90.0, "c": 4.24984649, "gamma": 90.0, "matrix": [[4.24984649, 0.0, -0.0], [0.0, 4.24984649, -0.0], [0.0, 0.0, 4.24984649]], "pbc": [true, true, true], "volume": 76.75730697732924}, "properties": {}, "sites": [{"abc": [0.5, -0.0, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.124923245, 0.0, 2.124923245]}, {"abc": [0.5, 0.5, -0.0], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.124923245, 2.124923245, 0.0]}, {"abc": [-0.0, 0.5, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.124923245, 2.124923245]}, {"abc": [0.0, 0.5, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.124923245, 0.0]}, {"abc": [0.0, -0.0, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.124923245]}, {"abc": [0.5, 0.0, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.124923245, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18981667\n_cell_length_b   3.18981667\n_cell_length_c   3.18981667\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   NbO\n_chemical_formula_sum   'Nb1 O1'\n_cell_volume   22.94997270\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  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Nb": 1.0, "O": 1.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO", "identifiers": {"materials_project_id": "mp-2692"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.879848262732552, "energy_above_hull": 0.7887604083333315, "formation_energy_per_atom": -1.4989005225000014, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0005022, "volume": 22.94997270144061}, "record_id": "mp-2692", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1898166726885733, "alpha": 59.99999999999999, "b": 3.1898166726885733, "beta": 59.99999999999999, "c": 3.1898166726885733, "gamma": 59.99999999999999, "matrix": [[0.0, 2.255541, 2.255541], [2.255541, 0.0, 2.255541], [2.255541, 2.255541, 0.0]], "pbc": [true, true, true], "volume": 22.94997270144061}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "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": [2.255541, 2.255541, 2.255541]}], "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_NbO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.92170600\n_cell_length_b   2.92170600\n_cell_length_c   3.88676500\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   NbO\n_chemical_formula_sum   'Nb1 O1'\n_cell_volume   33.17884840\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  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"Nb": 1.0, "O": 1.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO", "identifiers": {"materials_project_id": "mp-634965"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.450529817152026, "energy_above_hull": 0.8240059083333318, "formation_energy_per_atom": -1.4636550225000011, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004781, "volume": 33.17884840334638}, "record_id": "mp-634965", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.921706, "alpha": 90.0, "b": 2.921706, "beta": 90.0, "c": 3.886765, "gamma": 90.0, "matrix": [[2.921706, 0.0, 0.0], [0.0, 2.921706, 0.0], [0.0, 0.0, 3.886765]], "pbc": [true, true, true], "volume": 33.17884840334638}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 1.9433825]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.04002472\n_cell_length_b   10.24859248\n_cell_length_c   10.24806614\n_cell_angle_alpha   85.01908899\n_cell_angle_beta   72.86043391\n_cell_angle_gamma   72.86540149\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb16 O32'\n_cell_volume   579.29452257\n_cell_formula_units_Z   16\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  Nb  Nb0  1  0.13980276  0.51065354  0.26180430  1.0\n  Nb  Nb1  1  0.40166064  0.23826688  0.51058531  1.0\n  Nb  Nb2  1  0.15080827  0.26176287  0.98940010  1.0\n  Nb  Nb3  1  0.91220544  0.98937665  0.23820892  1.0\n  Nb  Nb4  1  0.86019871  0.48934659  0.73819553  1.0\n  Nb  Nb5  1  0.59833944  0.76173221  0.48941645  1.0\n  Nb  Nb6  1  0.84919308  0.73823835  0.01060007  1.0\n  Nb  Nb7  1  0.08779735  0.01062175  0.76179076  1.0\n  Nb  Nb8  1  0.60535617  0.49008261  0.24027823  1.0\n  Nb  Nb9  1  0.84569613  0.25964934  0.49006958  1.0\n  Nb  Nb10  1  0.59581919  0.24026234  0.00986843  1.0\n  Nb  Nb11  1  0.33571615  0.00985333  0.25973839  1.0\n  Nb  Nb12  1  0.39464549  0.50991622  0.75972144  1.0\n  Nb  Nb13  1  0.15430327  0.74035013  0.50992958  1.0\n  Nb  Nb14  1  0.40418021  0.75973604  0.99013200  1.0\n  Nb  Nb15  1  0.66428167  0.99014772  0.74026179  1.0\n  O  O16  1  0.77539628  0.35035681  0.10048382  1.0\n  O  O17  1  0.87575490  0.39949683  0.35038069  1.0\n  O  O18  1  0.62572458  0.10038169  0.14949055  1.0\n  O  O19  1  0.22622433  0.14961039  0.39944905  1.0\n  O  O20  1  0.22460396  0.64964446  0.89951858  1.0\n  O  O21  1  0.12424642  0.60050092  0.64962042  1.0\n  O  O22  1  0.37427380  0.89962057  0.85050874  1.0\n  O  O23  1  0.77377607  0.85038912  0.60054843  1.0\n  O  O24  1  0.25671156  0.36191806  0.11221795  1.0\n  O  O25  1  0.36844303  0.38782650  0.36198869  1.0\n  O  O26  1  0.11836375  0.11215720  0.13797089  1.0\n  O  O27  1  0.73044184  0.13808265  0.38767927  1.0\n  O  O28  1  0.74329069  0.63808199  0.88778149  1.0\n  O  O29  1  0.63156033  0.61217634  0.63801230  1.0\n  O  O30  1  0.88163485  0.88784137  0.86202851  1.0\n  O  O31  1  0.26955336  0.86191758  0.61232130  1.0\n  O  O32  1  0.97650623  0.15057536  0.90214791  1.0\n  O  O33  1  0.87857640  0.59770056  0.15043417  1.0\n  O  O34  1  0.62676737  0.90217620  0.34950312  1.0\n  O  O35  1  0.02899070  0.34947981  0.59772009  1.0\n  O  O36  1  0.02349367  0.84942365  0.09785145  1.0\n  O  O37  1  0.12142553  0.40229977  0.84956472  1.0\n  O  O38  1  0.37322818  0.09782226  0.65049799  1.0\n  O  O39  1  0.97100644  0.65052139  0.40227974  1.0\n  O  O40  1  0.47801350  0.13872665  0.88684350  1.0\n  O  O41  1  0.36472164  0.61306782  0.13871195  1.0\n  O  O42  1  0.11622440  0.88698016  0.36143221  1.0\n  O  O43  1  0.50346223  0.36137787  0.61303846  1.0\n  O  O44  1  0.52198842  0.86127429  0.11315735  1.0\n  O  O45  1  0.63527880  0.38693189  0.86128850  1.0\n  O  O46  1  0.88377551  0.11302060  0.63856675  1.0\n  O  O47  1  0.49654027  0.63862170  0.38696055  1.0\n", "composition": {"Nb": 16.0, "O": 32.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-821"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.42600000000000016, "density": 5.7286212307184625, "energy_above_hull": 0.002364360416665434, "formation_energy_per_atom": -2.8952638337500005, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 579.294522565521}, "record_id": "mp-821", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.040024719554416, "alpha": 85.01908899039154, "b": 10.248592480502035, "beta": 72.8604339104353, "c": 10.248066138140318, "gamma": 72.86540149321586, "matrix": [[5.77087074, -0.00100692, 1.7829606], [2.88631539, 9.79320809, 0.89213598], [-0.00526254, -0.00087016, 10.24806475]], "pbc": [true, true, true], "volume": 579.294522565521}, "properties": {}, "sites": [{"abc": [0.13980276, 0.51065354, 0.2618043], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.279313072914301, 5.000567797290352, 3.38782262742805]}, {"abc": [0.40166064, 0.23826688, 0.51058531], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.0029580218396696, 2.3325484057500803, 6.161222869459948]}, {"abc": [0.15080827, 0.26176287, 0.9894001], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.620618475302335, 2.5624854678913738, 10.641849566575699]}, {"abc": [0.91220544, 0.98937665, 0.23820892], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [8.118619149996611, 9.688045615061625, 4.9502653020501]}, {"abc": [0.86019871, 0.48934659, 0.73819553], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.372619376381319, 4.790764484494455, 9.535339697330702]}, {"abc": [0.59833944, 0.76173221, 0.48941645], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.648963394020915, 7.458773690818522, 6.7619558279271175]}, {"abc": [0.84919308, 0.73823835, 0.01060007], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.031316425783308, 7.228857488315228, 2.2813170009980137]}, {"abc": [0.08779735, 0.01062175, 0.76179076], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.5333159243121411, 0.10326972327457389, 7.972896295611685]}, {"abc": [0.60535617, 0.49008261, 0.24027823], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.90670071454933, 4.798662355281001, 3.9789333886856024]}, {"abc": [0.84569613, 0.25964934, 0.49006958], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.627253926826046, 2.5415220297582084, 6.7617501856050355]}, {"abc": [0.59581919, 0.24026234, 0.00986843], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.131816486473301, 2.352330562438487, 1.3778011282677498]}, {"abc": [0.33571615, 0.00985333, 0.25973839], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9644474413352893, 0.0959316578062393, 3.2691750172302556]}, {"abc": [0.39464549, 0.50991622, 0.75972144], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.745229079843731, 4.9926571952811996, 8.944226475368529]}, {"abc": [0.15430327, 0.74035013, 0.50992958], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.0246646753248876, 7.249803791176591, 6.161400993412144]}, {"abc": [0.40418021, 0.75973604, 0.990132], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.5200989629104305, 7.43898458279439, 11.545362093363444]}, {"abc": [0.66428167, 0.99014772, 0.74026179], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.6874665978504, 9.695409637100711, 9.65398520731007]}, {"abc": [0.77539628, 0.35035681, 0.10048382], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.485423156729051, 3.4302489470555244, 2.724831626352937]}, {"abc": [0.8757549, 0.39949683, 0.35038069], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.205098284110488, 3.911168885100236, 5.508565976165561]}, {"abc": [0.62572458, 0.10038169, 0.14949055], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.899922186743001, 0.9822986433047904, 2.7371852258868667]}, {"abc": [0.22622433, 0.14961039, 0.39944905], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7352320212304193, 1.4645903073083435, 4.630401607778217]}, {"abc": [0.22460396, 0.64964446, 0.89951858], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.166505471270377, 6.361094497988705, 10.1983558599257]}, {"abc": [0.12424642, 0.60050092, 0.64962042], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4468264233878427, 5.8801400878865495, 7.414607075388347]}, {"abc": [0.3742738, 0.89962057, 0.85050874], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7519985812555845, 8.809054501594517, 10.185967955818302]}, {"abc": [0.77377607, 0.85038912, 0.60054843], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.916692476084936, 8.326735905809727, 8.292734173136221]}, {"abc": [0.25671156, 0.36191806, 0.11221795], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5254683452701046, 3.5439827375337383, 1.9306035378945974]}, {"abc": [0.36844303, 0.3878265, 0.36198869], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2437217168231043, 3.7973796365821273, 4.712596914369765]}, {"abc": [0.11836375, 0.1121572, 0.13797089], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0060568766835223, 1.0981395588149556, 1.7250319905894336]}, {"abc": [0.73044184, 0.13808265, 0.38767927], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.6117953418491995, 1.3511992855775226, 5.3984997827829835]}, {"abc": [0.74329069, 0.63808199, 0.88778149], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.126468376451852, 6.247348760348386, 10.99255610945729]}, {"abc": [0.63156033, 0.61217634, 0.6380123], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.4082294552283745, 5.993979181884139, 8.210583085628135]}, {"abc": [0.88163485, 0.88784137, 0.86202851], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.645854509823958, 8.69317744882926, 11.198119418672425]}, {"abc": [0.26955336, 0.86191758, 0.6123213], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.040101208824141, 8.440133981197562, 7.524659035594318]}, {"abc": [0.97650623, 0.15057536, 0.90214791], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.06515161959521, 1.4728475570281852, 11.120676025859163]}, {"abc": [0.8785764, 0.59770056, 0.15043417], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.794511498717163, 5.852390401643476, 3.641356394904496]}, {"abc": [0.62676737, 0.9021762, 0.34950312], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.219119252722347, 8.834264032210358, 5.504095978482318]}, {"abc": [0.0289907, 0.34947981, 0.59772009], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1728650105769653, 3.4219791991545048, 6.4889469733468115]}, {"abc": [0.02349367, 0.84942365, 0.09785145], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.586768539233506, 8.3184737583534, 1.8024776838687164]}, {"abc": [0.12142553, 0.40229977, 0.84956472], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.857424187388864, 3.9389438391377163, 9.281797295262463]}, {"abc": [0.37322818, 0.09782226, 0.65049799], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4327742061357402, 0.9570518997640993, 7.419067418805474]}, {"abc": [0.97100644, 0.65052139, 0.40227974], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.479045539205819, 6.369363565722923, 6.434208585778041]}, {"abc": [0.4780135, 0.13872665, 0.8868435], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1542959359806435, 1.3573259339852186, 10.06447188373459]}, {"abc": [0.36472164, 0.61306782, 0.13871195], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.873538547315211, 6.003412787438504, 2.61875321968831]}, {"abc": [0.1162244, 0.88698016, 0.36143221], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.228918424204305, 8.685949746056792, 4.702511131056394]}, {"abc": [0.50346223, 0.36137787, 0.61303846], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9452398201712815, 3.538008292295983, 7.5025093522011845]}, {"abc": [0.52198842, 0.86127429, 0.11315735], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.497641442754485, 8.434014278957465, 2.8587024190126185]}, {"abc": [0.6352788, 0.38693189, 0.8612885], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.778386742468309, 3.787915381696534, 10.304413247724057]}, {"abc": [0.88377551, 0.1130206, 0.63856675], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.423006845490066, 1.1053887077769449, 8.220640058513155]}, {"abc": [0.49654027, 0.6386217, 0.38696055], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7066969610998655, 6.253318504968696, 5.42064590599774]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.92777337\n_cell_length_b   4.97733474\n_cell_length_c   4.97733474\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   NbO2\n_chemical_formula_sum   'Nb2 O4'\n_cell_volume   72.53225084\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  Nb  Nb0  1  0.50000000  0.50000000  0.50000000  1.0\n  Nb  Nb1  1  -0.00000000  0.00000000  -0.00000000  1.0\n  O  O2  1  0.00000000  0.71183132  0.71183132  1.0\n  O  O3  1  0.50000000  0.78816868  0.21183132  1.0\n  O  O4  1  -0.00000000  0.28816868  0.28816868  1.0\n  O  O5  1  0.50000000  0.21183132  0.78816868  1.0\n", "composition": {"Nb": 2.0, "O": 4.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-2533"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.719109193321765, "energy_above_hull": 0.047459152916665914, "formation_energy_per_atom": -2.8501690412500005, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 72.53225084167956}, "record_id": "mp-2533", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.92777337, "alpha": 90.0, "b": 4.97733474, "beta": 90.0, "c": 4.97733474, "gamma": 90.0, "matrix": [[2.92777337, 0.0, 0.0], [0.0, 4.97733474, -0.0], [0.0, -0.0, 4.97733474]], "pbc": [true, true, true], "volume": 72.53225084167956}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.463886685, 2.48866737, 2.48866737]}, {"abc": [-0.0, 0.0, -0.0], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.71183132, 0.71183132], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.5430227580560567, 3.5430227580560567]}, {"abc": [0.5, 0.78816868, 0.21183132], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.463886685, 3.922979351943943, 1.0543553880560568]}, {"abc": [-0.0, 0.28816868, 0.28816868], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.4343119819439432, 1.4343119819439432]}, {"abc": [0.5, 0.21183132, 0.78816868], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.463886685, 1.0543553880560568, 3.922979351943943]}], "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_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.99825972\n_cell_length_b   2.99825972\n_cell_length_c   10.19794000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999375\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb2 O4'\n_cell_volume   79.39289000\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  Nb  Nb0  1  0.66666700  0.33333300  0.25000000  1.0\n  Nb  Nb1  1  0.33333300  0.66666700  0.75000000  1.0\n  O  O2  1  0.66666700  0.33333300  0.86674000  1.0\n  O  O3  1  0.66666700  0.33333300  0.63326000  1.0\n  O  O4  1  0.33333300  0.66666700  0.36674000  1.0\n  O  O5  1  0.33333300  0.66666700  0.13326000  1.0\n", "composition": {"Nb": 2.0, "O": 4.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-25214"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.224899390606589, "energy_above_hull": 0.2833711291666656, "formation_energy_per_atom": -2.6142570650000003, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.1190413, "volume": 79.39289000410993}, "record_id": "mp-25214", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9982597166791605, "alpha": 90.0, "b": 2.9982597166791605, "beta": 90.0, "c": 10.19794, "gamma": 119.99999374825468, "matrix": [[1.49913, -2.596569, 0.0], [1.49913, 2.596569, 0.0], [0.0, 0.0, 10.19794]], "pbc": [true, true, true], "volume": 79.39289000410993}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Nb", "properties": {"magmom": -0.423}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.49913, -0.865524731046, 2.549485]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Nb", "properties": {"magmom": -0.423}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.49913, 0.865524731046, 7.648454999999999]}, {"abc": [0.666667, 0.333333, 0.86674], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.49913, -0.865524731046, 8.838962515599999]}, {"abc": [0.666667, 0.333333, 0.63326], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.49913, -0.865524731046, 6.4579474844]}, {"abc": [0.333333, 0.666667, 0.36674], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.49913, 0.865524731046, 3.7399925155999996]}, {"abc": [0.333333, 0.666667, 0.13326], "label": "O", "properties": {"magmom": -0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.49913, 0.865524731046, 1.3589774843999998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.04045043\n_cell_length_b   7.54400471\n_cell_length_c   7.54320008\n_cell_angle_alpha   80.77263263\n_cell_angle_beta   66.40185113\n_cell_angle_gamma   66.39344222\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb8 O16'\n_cell_volume   288.63310882\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  Nb  Nb0  1  0.23362983  0.75353803  0.73003181  1.0\n  Nb  Nb1  1  0.79078887  0.72979576  0.24656778  1.0\n  Nb  Nb2  1  0.21379995  0.76997161  0.25341802  1.0\n  Nb  Nb3  1  0.71723692  0.24652678  0.27007927  1.0\n  Nb  Nb4  1  0.23728751  0.23008338  0.74652402  1.0\n  Nb  Nb5  1  0.28763077  0.25325748  0.22994491  1.0\n  Nb  Nb6  1  0.76731549  0.27012607  0.75348373  1.0\n  Nb  Nb7  1  0.77070229  0.74661806  0.77003242  1.0\n  O  O8  1  0.12904323  0.52578070  0.74447272  1.0\n  O  O9  1  0.60548977  0.02565926  0.24442983  1.0\n  O  O10  1  0.41143538  0.95013561  0.74593647  1.0\n  O  O11  1  0.39939909  0.47420741  0.25547530  1.0\n  O  O12  1  0.90494051  0.24447515  0.97429163  1.0\n  O  O13  1  0.59707972  0.74599321  0.04998860  1.0\n  O  O14  1  0.39304816  0.25411956  0.95001356  1.0\n  O  O15  1  0.87542281  0.97435893  0.75549466  1.0\n  O  O16  1  0.12370803  0.75537812  0.02574839  1.0\n  O  O17  1  0.09976256  0.25552022  0.52572490  1.0\n  O  O18  1  0.61158288  0.24599938  0.55000355  1.0\n  O  O19  1  0.89716444  0.44998608  0.24594871  1.0\n  O  O20  1  0.88093580  0.74452252  0.47427927  1.0\n  O  O21  1  0.59305072  0.55003941  0.75403584  1.0\n  O  O22  1  0.10764847  0.04987313  0.25399331  1.0\n  O  O23  1  0.40749482  0.75403314  0.45007831  1.0\n", "composition": {"Nb": 8.0, "O": 16.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-557057"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2824, "density": 5.748749535931039, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.8976281941666664, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 288.6331088235784}, "record_id": "mp-557057", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.040450434394269, "alpha": 80.77263263470726, "b": 7.544004709966801, "beta": 66.40185112867567, "c": 7.543200081921671, "gamma": 66.39344221930786, "matrix": [[5.53590884, 0.00032449, 2.41676533], [2.76835797, 6.9128613, 1.20853211], [0.00183184, 0.0005423, 7.54319984]], "pbc": [true, true, true], "volume": 288.6331088235784}, "properties": {}, "sites": [{"abc": [0.23362983, 0.75353803, 0.73003181], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.3807537537041266, 5.2095755924593385, 6.982079210945847]}, {"abc": [0.79078887, 0.72979576, 0.24656778], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.398522677396934, 5.0453671829956095, 4.653042772712886]}, {"abc": [0.21379995, 0.76997161, 0.25341802], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.3155982976795464, 5.322913749405715, 3.3588224891062475]}, {"abc": [0.71723692, 0.24652678, 0.27007927], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.653527324043766, 1.704584637071906, 4.068590757508206]}, {"abc": [0.23728751, 0.23008338, 0.74652402], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.951922695578924, 1.59101633077536, 6.482711248337517]}, {"abc": [0.28763077, 0.25325748, 0.22994491], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.293826307803057, 1.7509518648607743, 2.735726277775701]}, {"abc": [0.76731549, 0.27012607, 0.75348373], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.996974524585172, 1.86800165585422, 7.864555854325673]}, {"abc": [0.77070229, 0.74661806, 0.77003242], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.334854253354434, 5.161934766622527, 8.573426900978326]}, {"abc": [0.12904323, 0.5257807, 0.74447272], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.171284503923737, 3.635094654110669, 6.562996565491857]}, {"abc": [0.60548977, 0.02565926, 0.24442983], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.423417943537656, 0.1777079351129143, 3.33811977798174]}, {"abc": [0.41143538, 0.95013561, 0.74593647], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9093506820182755, 6.568693716135031, 7.769360016612977]}, {"abc": [0.39939909, 0.47420741, 0.2554753], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5242808057990653, 3.278398198028137, 3.465449997414437]}, {"abc": [0.90494051, 0.24447515, 0.97429163], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.688247645332053, 1.690844805743734, 9.831761386681922]}, {"abc": [0.59707972, 0.74599321, 0.0499886], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.370646719719132, 5.157168446687895, 2.721632314190905]}, {"abc": [0.39304816, 0.25411956, 0.95001356], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8811129655883776, 1.7573360044480546, 8.423158947937194]}, {"abc": [0.87542281, 0.97435893, 0.75549466], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.545019127460787, 6.736301910208144, 8.992082748302273]}, {"abc": [0.12370803, 0.75537812, 0.02574839], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7760405826523393, 5.221878277985309, 1.4060972424862908]}, {"abc": [0.09976256, 0.25552022, 0.5257249], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2606109192389998, 1.7666933127718507, 4.515555068428325]}, {"abc": [0.61158288, 0.24599938, 0.55000355], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0676889345257505, 1.7010563132798904, 5.924137140935074]}, {"abc": [0.89716444, 0.44998608, 0.24594871], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.212793643971634, 3.111115856845273, 4.5672988105541]}, {"abc": [0.8809358, 0.74452252, 0.47427927], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.938753938516913, 5.147323971992338, 6.6063777850132475]}, {"abc": [0.59305072, 0.55003941, 0.75403584], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.807161980917108, 3.802947503527998, 7.785847735420258]}, {"abc": [0.10764847, 0.04987313, 0.25399331], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7344640687148113, 0.34493870171091234, 2.23635666450782]}, {"abc": [0.40749482, 0.75403314, 0.45007831], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.344112300506725, 5.212902817885136, 5.291123250804186]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.63775897\n_cell_length_b   11.63775897\n_cell_length_c   11.63775897\n_cell_angle_alpha   94.80964944\n_cell_angle_beta   94.80964944\n_cell_angle_gamma   146.33662960\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb16 O32'\n_cell_volume   836.27096918\n_cell_formula_units_Z   16\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  Nb  Nb0  1  0.24304100  0.59103900  0.79215800  1.0\n  Nb  Nb1  1  0.20905500  0.60521500  0.13807500  1.0\n  Nb  Nb2  1  0.70088300  0.99304100  0.15200200  1.0\n  Nb  Nb3  1  0.46714100  0.07098000  0.86192500  1.0\n  Nb  Nb4  1  0.00695900  0.15896100  0.70784200  1.0\n  Nb  Nb5  1  0.92902000  0.79094500  0.39616100  1.0\n  Nb  Nb6  1  0.85521500  0.21714100  0.89616100  1.0\n  Nb  Nb7  1  0.45111900  0.29911700  0.29215800  1.0\n  Nb  Nb8  1  0.84103900  0.54888100  0.84799800  1.0\n  Nb  Nb9  1  0.39478500  0.53285900  0.60383900  1.0\n  Nb  Nb10  1  0.04094500  0.14478500  0.36192500  1.0\n  Nb  Nb11  1  0.32098000  0.95905500  0.10383900  1.0\n  Nb  Nb12  1  0.78285900  0.67902000  0.63807500  1.0\n  Nb  Nb13  1  0.79888100  0.45088300  0.20784200  1.0\n  Nb  Nb14  1  0.54911700  0.75695900  0.34799800  1.0\n  Nb  Nb15  1  0.40896100  0.20111900  0.65200200  1.0\n  O  O16  1  0.43408400  0.40710600  0.21371100  1.0\n  O  O17  1  0.94978300  0.77782400  0.78543000  1.0\n  O  O18  1  0.52095700  0.94689600  0.86648600  1.0\n  O  O19  1  0.65710600  0.94339500  0.47302200  1.0\n  O  O20  1  0.83564700  0.05021700  0.82804100  1.0\n  O  O21  1  0.05310400  0.91959000  0.57406100  1.0\n  O  O22  1  0.59289400  0.80660500  0.02697800  1.0\n  O  O23  1  0.08041000  0.65447100  0.13351400  1.0\n  O  O24  1  0.30021700  0.97217600  0.71457000  1.0\n  O  O25  1  0.72904300  0.80310400  0.63351400  1.0\n  O  O26  1  0.22217600  0.00760600  0.17195900  1.0\n  O  O27  1  0.34552900  0.47904300  0.42593900  1.0\n  O  O28  1  0.57727900  0.22002100  0.04069700  1.0\n  O  O29  1  0.47002100  0.92932300  0.14274200  1.0\n  O  O30  1  0.07067700  0.21341900  0.54069700  1.0\n  O  O31  1  0.77962700  0.56591600  0.97302200  1.0\n  O  O32  1  0.47037300  0.18408400  0.52697800  1.0\n  O  O33  1  0.99239400  0.16435300  0.21457000  1.0\n  O  O34  1  0.67272100  0.52997900  0.45930300  1.0\n  O  O35  1  0.16959000  0.09552900  0.36648600  1.0\n  O  O36  1  0.41435300  0.69978300  0.67195900  1.0\n  O  O37  1  0.90447100  0.27095700  0.07406100  1.0\n  O  O38  1  0.46341900  0.42272100  0.64274200  1.0\n  O  O39  1  0.81591600  0.34289400  0.28628900  1.0\n  O  O40  1  0.19689600  0.83041000  0.92593900  1.0\n  O  O41  1  0.77997900  0.82067700  0.35725800  1.0\n  O  O42  1  0.78658100  0.32727900  0.85725800  1.0\n  O  O43  1  0.19339500  0.22037300  0.78628900  1.0\n  O  O44  1  0.02782400  0.74239400  0.32804100  1.0\n  O  O45  1  0.05660500  0.52962700  0.71371100  1.0\n  O  O46  1  0.25760600  0.58564700  0.28543000  1.0\n  O  O47  1  0.17932300  0.53658100  0.95930300  1.0\n", "composition": {"Nb": 16.0, "O": 32.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-649729"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.18579999999999997, "density": 3.9682818405751825, "energy_above_hull": 0.3109080424999995, "formation_energy_per_atom": -2.586720151666667, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.7e-06, "volume": 836.2709691826603}, "record_id": "mp-649729", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": 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{"abc": [0.467141, 0.07098, 0.861925], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.6686357908720004, 9.909437671428, -1.0911686427720002]}, {"abc": [0.006959, 0.158961, 0.707842], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.7726455307119995, 4.37812823232, -1.8261920582459998]}, {"abc": [0.92902, 0.790945, 0.396161], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.032839671428, 4.2079622091280005, 4.461011642772]}, {"abc": [0.855215, 0.217141, 0.896161], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.032847548026, 12.08455233253, 0.5937494873850002]}, {"abc": [0.451119, 0.299117, 0.292158], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.1039524692879996, 3.49846976768, 1.543650941754]}, {"abc": [0.841039, 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5.980787503978, -1.2553372842030002]}, {"abc": [0.027824, 0.742394, 0.328041], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.212227717378001, -3.0445335483420006, 1.4900670682110002]}, {"abc": [0.056605, 0.529627, 0.713711], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.347418774333999, 1.8958104960220004, -0.42958421579700024]}, {"abc": [0.257606, 0.585647, 0.28543], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.832064451658001, -0.33562971737800007, 1.8797759317890002]}, {"abc": [0.179323, 0.536581, 0.959303], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.370021739478002, 4.742066442910001, -0.8202164163569998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.94335198\n_cell_length_b   6.94335198\n_cell_length_c   6.89719117\n_cell_angle_alpha   69.36926154\n_cell_angle_beta   69.36926154\n_cell_angle_gamma   32.61194587\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb4 O8'\n_cell_volume   166.69477492\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  Nb  Nb0  1  0.91069258  0.91069258  0.15597137  1.0\n  Nb  Nb1  1  0.80697579  0.80697579  0.76599274  1.0\n  Nb  Nb2  1  0.19302421  0.19302421  0.23400726  1.0\n  Nb  Nb3  1  0.08930742  0.08930742  0.84402863  1.0\n  O  O4  1  0.93626730  0.93626730  0.83322329  1.0\n  O  O5  1  0.36079281  0.36079281  0.17208654  1.0\n  O  O6  1  0.86125331  0.86125331  0.48560192  1.0\n  O  O7  1  0.73505637  0.73505637  0.15346604  1.0\n  O  O8  1  0.26494363  0.26494363  0.84653396  1.0\n  O  O9  1  0.13874669  0.13874669  0.51439808  1.0\n  O  O10  1  0.63920719  0.63920719  0.82791346  1.0\n  O  O11  1  0.06373270  0.06373270  0.16677671  1.0\n", "composition": {"Nb": 4.0, "O": 8.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-754698"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.976998982665447, "energy_above_hull": 0.05264522541666672, "formation_energy_per_atom": -2.8449829687500006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002252, "volume": 166.69477492189955}, "record_id": "mp-754698", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.943351976183022, "alpha": 69.36926153715982, "b": 6.943351976183022, "beta": 69.36926153715982, "c": 6.897191169487862, "gamma": 32.61194587477456, "matrix": [[1.94946247, 6.66040243, 0.22084432], [-1.94946247, 6.66040243, 0.22084432], [0.0, 2.31802926, 6.49599772]], "pbc": [true, true, true], "volume": 166.69477492189955}, "properties": {}, "sites": [{"abc": [0.91069258, 0.91069258, 0.15597137], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 12.492704345012225, 1.4154322310235676]}, {"abc": [0.80697579, 0.80697579, 0.76599274], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 12.525160609601912, 5.332319131774579]}, {"abc": [0.19302421, 0.19302421, 0.23400726], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 3.113673510398088, 1.6053672282254217]}, {"abc": [0.08930742, 0.08930742, 0.84402863], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 3.1461297749877746, 5.5222541289764315]}, {"abc": [0.9362673, 0.9362673, 0.83322329], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 14.403269966432545, 5.8261552225043705]}, {"abc": [0.36079281, 0.36079281, 0.17208654], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.204952251873218, 1.2772318570533674]}, {"abc": [0.86125331, 0.86125331, 0.48560192], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.598226736811267, 3.534874768337021]}, {"abc": [0.73505637, 0.73505637, 0.15346604], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.14728123700629, 1.3215810943260655]}, {"abc": [0.26494363, 0.26494363, 0.84653396], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.4915528829937115, 5.6161052656739345]}, {"abc": [0.13874669, 0.13874669, 0.51439808], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.040607383188734, 3.402811591662979]}, {"abc": [0.63920719, 0.63920719, 0.82791346], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.433881868126782, 5.660454502946633]}, {"abc": [0.0637327, 0.0637327, 0.16677671], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.2355641535674566, 1.1115311374956292]}], "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_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.27443624\n_cell_length_b   5.27443710\n_cell_length_c   5.27443726\n_cell_angle_alpha   134.81883896\n_cell_angle_beta   134.81883257\n_cell_angle_gamma   65.81182258\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb2 O4'\n_cell_volume   72.71585744\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  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0\n  Nb  Nb1  1  0.75000000  0.25000000  0.50000000  1.0\n  O  O2  1  0.50524674  0.00524674  0.50000000  1.0\n  O  O3  1  0.24475326  0.24475326  -0.00000000  1.0\n  O  O4  1  0.99475326  0.49475326  0.50000000  1.0\n  O  O5  1  0.75524674  0.75524674  0.00000000  1.0\n", "composition": {"Nb": 2.0, "O": 4.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-755690"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.7046685168787805, "energy_above_hull": 0.08000355124999992, "formation_energy_per_atom": -2.8176246429166674, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 72.71585743739796}, "record_id": "mp-755690", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.274436244867067, "alpha": 134.81883896022913, "b": 5.274437095717956, "beta": 134.81883256978384, "c": 5.274437256603073, "gamma": 65.8118225761392, "matrix": [[5.27436581, 0.02725809, -0.0], [2.13622669, 4.82247055, -0.0], [-3.70529675, -2.42486483, 2.86539612]], "pbc": [true, true, true], "volume": 72.71585743739796}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.637182655, 0.013628790000000057, 1.43269806]}, {"abc": [0.50524674, 0.00524674, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8234159820934501, -1.1733581047553665, 1.43269806]}, {"abc": [0.24475326, 0.24475326, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8137666729065498, 1.1869868947553663, 0.0]}, {"abc": [0.99475326, 0.49475326, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.4509493279065495, 1.2006156847553664, 1.43269806]}, {"abc": [0.75524674, 0.75524674, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.596825827093451, 3.662741745244634, 0.0]}], "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_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.05623800\n_cell_length_b   5.35745500\n_cell_length_c   9.95467100\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   NbO2\n_chemical_formula_sum   'Nb8 O16'\n_cell_volume   269.65777786\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  Nb  Nb0  1  0.05403900  0.35406400  0.64273100  1.0\n  Nb  Nb1  1  0.44596100  0.85406400  0.64273100  1.0\n  Nb  Nb2  1  0.94596100  0.85406400  0.85726900  1.0\n  Nb  Nb3  1  0.55403900  0.35406400  0.85726900  1.0\n  Nb  Nb4  1  0.44596100  0.64593600  0.14273100  1.0\n  Nb  Nb5  1  0.05403900  0.14593600  0.14273100  1.0\n  Nb  Nb6  1  0.94596100  0.64593600  0.35726900  1.0\n  Nb  Nb7  1  0.55403900  0.14593600  0.35726900  1.0\n  O  O8  1  0.32371600  0.15649300  0.53128100  1.0\n  O  O9  1  0.17628400  0.65649300  0.53128100  1.0\n  O  O10  1  0.74272100  0.60090100  0.71419300  1.0\n  O  O11  1  0.75727900  0.10090100  0.71419300  1.0\n  O  O12  1  0.24272100  0.60090100  0.78580700  1.0\n  O  O13  1  0.25727900  0.10090100  0.78580700  1.0\n  O  O14  1  0.67628400  0.65649300  0.96871900  1.0\n  O  O15  1  0.82371600  0.15649300  0.96871900  1.0\n  O  O16  1  0.17628400  0.84350700  0.03128100  1.0\n  O  O17  1  0.32371600  0.34350700  0.03128100  1.0\n  O  O18  1  0.74272100  0.89909900  0.21419300  1.0\n  O  O19  1  0.75727900  0.39909900  0.21419300  1.0\n  O  O20  1  0.24272100  0.89909900  0.28580700  1.0\n  O  O21  1  0.25727900  0.39909900  0.28580700  1.0\n  O  O22  1  0.67628400  0.84350700  0.46871900  1.0\n  O  O23  1  0.82371600  0.34350700  0.46871900  1.0\n", "composition": {"Nb": 8.0, "O": 16.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-776975"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.153278661367969, "energy_above_hull": 0.07206724749999971, "formation_energy_per_atom": -2.8255609466666662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0697216, "volume": 269.65777786423155}, "record_id": "mp-776975", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.056238, "alpha": 90.0, "b": 5.357455, "beta": 90.0, "c": 9.954671, "gamma": 90.0, "matrix": [[5.056238, 0.0, 0.0], [0.0, 5.357455, 0.0], [0.0, 0.0, 9.954671]], "pbc": [true, true, true], "volume": 269.65777786423155}, "properties": {}, "sites": [{"abc": [0.054039, 0.354064, 0.642731], "label": "Nb", "properties": {"magmom": -0.008}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.27323404528199996, 1.8968819471199998, 6.3981756465010005]}, {"abc": [0.445961, 0.854064, 0.642731], "label": "Nb", "properties": {"magmom": -0.007}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.254884954718, 4.57560944712, 6.3981756465010005]}, {"abc": [0.945961, 0.854064, 0.857269], "label": "Nb", "properties": {"magmom": -0.006}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.783003954718, 4.57560944712, 8.533830853499]}, {"abc": [0.554039, 0.354064, 0.857269], "label": "Nb", "properties": {"magmom": -0.006}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.8013530452819997, 1.8968819471199998, 8.533830853499]}, {"abc": [0.445961, 0.645936, 0.142731], "label": "Nb", "properties": {"magmom": -0.005}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.254884954718, 3.4605730528799996, 1.4208401465009999]}, {"abc": [0.054039, 0.145936, 0.142731], "label": "Nb", "properties": {"magmom": -0.006}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.27323404528199996, 0.78184555288, 1.4208401465009999]}, {"abc": [0.945961, 0.645936, 0.357269], "label": "Nb", "properties": {"magmom": -0.007}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.783003954718, 3.4605730528799996, 3.556495353499]}, {"abc": [0.554039, 0.145936, 0.357269], "label": "Nb", "properties": {"magmom": -0.007}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.8013530452819997, 0.78184555288, 3.556495353499]}, {"abc": [0.323716, 0.156493, 0.531281], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6367851404079998, 0.8384042053149999, 5.288727563550999]}, {"abc": [0.176284, 0.656493, 0.531281], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.891333859592, 3.5171317053149997, 5.288727563550999]}, {"abc": [0.742721, 0.600901, 0.714193], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7553741435979995, 3.219300066955, 7.109556345502999]}, {"abc": [0.757279, 0.100901, 0.714193], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.828982856402, 0.540572566955, 7.109556345502999]}, {"abc": [0.242721, 0.600901, 0.785807], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.227255143598, 3.219300066955, 7.822450154497]}, {"abc": [0.257279, 0.100901, 0.785807], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3008638564019999, 0.540572566955, 7.822450154497]}, {"abc": [0.676284, 0.656493, 0.968719], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4194528595919995, 3.5171317053149997, 9.643278936448999]}, {"abc": [0.823716, 0.156493, 0.968719], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.164904140408, 0.8384042053149999, 9.643278936448999]}, {"abc": [0.176284, 0.843507, 0.031281], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.891333859592, 4.519050794685, 0.311392063551]}, {"abc": [0.323716, 0.343507, 0.031281], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6367851404079998, 1.8403232946849999, 0.311392063551]}, {"abc": [0.742721, 0.899099, 0.214193], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7553741435979995, 4.8168824330449995, 2.132220845503]}, {"abc": [0.757279, 0.399099, 0.214193], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.828982856402, 2.138154933045, 2.132220845503]}, {"abc": [0.242721, 0.899099, 0.285807], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.227255143598, 4.8168824330449995, 2.8451146544969994]}, {"abc": [0.257279, 0.399099, 0.285807], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3008638564019999, 2.138154933045, 2.8451146544969994]}, {"abc": [0.676284, 0.843507, 0.468719], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4194528595919995, 4.519050794685, 4.665943436449]}, {"abc": [0.823716, 0.343507, 0.468719], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.164904140408, 1.8403232946849999, 4.665943436449]}], "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_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.45089247\n_cell_length_b   11.91772163\n_cell_length_c   11.50339765\n_cell_angle_alpha   88.77298437\n_cell_angle_beta   89.31788125\n_cell_angle_gamma   99.89621770\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb34 O68'\n_cell_volume   1545.94543680\n_cell_formula_units_Z   34\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  Nb  Nb0  1  0.36191446  0.51620000  0.62723845  1.0\n  Nb  Nb1  1  0.80818423  0.04577680  0.51547992  1.0\n  Nb  Nb2  1  0.03606923  0.72475162  0.23063977  1.0\n  Nb  Nb3  1  0.38246611  0.74801664  0.89435751  1.0\n  Nb  Nb4  1  0.67020767  0.60951580  0.29564627  1.0\n  Nb  Nb5  1  0.46478990  0.31817262  0.04221884  1.0\n  Nb  Nb6  1  0.84994847  0.68666248  0.00962517  1.0\n  Nb  Nb7  1  0.28889656  0.51694658  0.92437298  1.0\n  Nb  Nb8  1  0.18990205  0.98338937  0.36407711  1.0\n  Nb  Nb9  1  0.96269731  0.16795890  0.26996177  1.0\n  Nb  Nb10  1  0.19543600  0.25218149  0.87069874  1.0\n  Nb  Nb11  1  0.47061934  0.16360674  0.31787803  1.0\n  Nb  Nb12  1  0.46631811  0.42856277  0.39560409  1.0\n  Nb  Nb13  1  0.74719775  0.37690296  0.01325579  1.0\n  Nb  Nb14  1  0.61818645  0.12253245  0.84614851  1.0\n  Nb  Nb15  1  0.75739661  0.32195614  0.66757843  1.0\n  Nb  Nb16  1  0.63675581  0.84118675  0.06389104  1.0\n  Nb  Nb17  1  0.25207040  0.82493521  0.61538230  1.0\n  Nb  Nb18  1  0.75340420  0.21926061  0.18262571  1.0\n  Nb  Nb19  1  0.25027609  0.25898327  0.53284165  1.0\n  Nb  Nb20  1  0.96409308  0.16342534  0.76420523  1.0\n  Nb  Nb21  1  0.07609626  0.61968927  0.46447752  1.0\n  Nb  Nb22  1  0.10472467  0.02281170  0.80435516  1.0\n  Nb  Nb23  1  0.84496499  0.05968937  0.04804464  1.0\n  Nb  Nb24  1  0.92606627  0.29669081  0.49518375  1.0\n  Nb  Nb25  1  0.58286195  0.79526357  0.64114535  1.0\n  Nb  Nb26  1  0.95394963  0.45139245  0.81610749  1.0\n  Nb  Nb27  1  0.90450379  0.78829239  0.66363167  1.0\n  Nb  Nb28  1  0.00908287  0.30415937  0.06487233  1.0\n  Nb  Nb29  1  0.60694578  0.54932103  0.55061236  1.0\n  Nb  Nb30  1  0.39448450  0.03237456  0.60760497  1.0\n  Nb  Nb31  1  0.43374319  0.32675194  0.73301328  1.0\n  Nb  Nb32  1  0.09937849  0.70478998  0.88278424  1.0\n  Nb  Nb33  1  0.92366316  0.43486523  0.23850122  1.0\n  O  O34  1  0.14985501  0.19150945  0.70788486  1.0\n  O  O35  1  0.48003336  0.08049486  0.46470763  1.0\n  O  O36  1  0.03058582  0.75691194  0.02280300  1.0\n  O  O37  1  0.11413883  0.54745515  0.82870680  1.0\n  O  O38  1  0.59410477  0.12406981  0.22524532  1.0\n  O  O39  1  0.02170872  0.84372529  0.78716252  1.0\n  O  O40  1  0.48097958  0.66289600  0.57288479  1.0\n  O  O41  1  0.76936320  0.93591686  0.14222947  1.0\n  O  O42  1  0.15778306  0.65170127  0.32090725  1.0\n  O  O43  1  0.01177877  0.56493486  0.16442140  1.0\n  O  O44  1  0.75213016  0.19993295  0.54070363  1.0\n  O  O45  1  0.93557763  0.43303002  0.99155531  1.0\n  O  O46  1  0.22680436  0.65751235  0.98543758  1.0\n  O  O47  1  0.02265600  0.30129589  0.86263236  1.0\n  O  O48  1  0.36470264  0.61319186  0.78999699  1.0\n  O  O49  1  0.96381309  0.70946716  0.37881753  1.0\n  O  O50  1  0.69985506  0.67345863  0.44574645  1.0\n  O  O51  1  0.18297027  0.36602901  0.00807212  1.0\n  O  O52  1  0.77283007  0.15992160  0.77438319  1.0\n  O  O53  1  0.66741034  0.93724891  0.57331346  1.0\n  O  O54  1  0.16549468  0.84411815  0.47739009  1.0\n  O  O55  1  0.35074468  0.26542400  0.39541744  1.0\n  O  O56  1  0.13156826  0.86711051  0.23492007  1.0\n  O  O57  1  0.75562969  0.54592232  0.02525147  1.0\n  O  O58  1  0.07420907  0.06473034  0.31564924  1.0\n  O  O59  1  0.20524514  0.09187599  0.92245553  1.0\n  O  O60  1  0.52179084  0.48513916  0.70545693  1.0\n  O  O61  1  0.98547050  0.46894381  0.42811142  1.0\n  O  O62  1  0.41571756  0.46635797  0.00309721  1.0\n  O  O63  1  0.42537978  0.86366427  0.60056839  1.0\n  O  O64  1  0.01060755  0.12996404  0.09422960  1.0\n  O  O65  1  0.97697388  0.67263146  0.60127067  1.0\n  O  O66  1  0.82710065  0.22579143  0.01116548  1.0\n  O  O67  1  0.23605817  0.08230430  0.49642491  1.0\n  O  O68  1  0.67108791  0.01504426  0.96133374  1.0\n  O  O69  1  0.77653546  0.50859856  0.28233681  1.0\n  O  O70  1  0.37590063  0.19693423  0.63817701  1.0\n  O  O71  1  0.33137503  0.03597543  0.28407414  1.0\n  O  O72  1  0.56328688  0.31074266  0.35581072  1.0\n  O  O73  1  0.94233734  0.13503997  0.59572150  1.0\n  O  O74  1  0.83085980  0.04636668  0.35822167  1.0\n  O  O75  1  0.74014417  0.74158171  0.69002549  1.0\n  O  O76  1  0.24026290  0.78588678  0.79525749  1.0\n  O  O77  1  0.62121816  0.73626803  0.18607759  1.0\n  O  O78  1  0.72474830  0.44483819  0.58016368  1.0\n  O  O79  1  0.95082384  0.37040757  0.66574041  1.0\n  O  O80  1  0.23351129  0.97473624  0.69152373  1.0\n  O  O81  1  0.49624997  0.04037225  0.75824899  1.0\n  O  O82  1  0.59734716  0.23681950  0.96705826  1.0\n  O  O83  1  0.30603306  0.44479071  0.47901964  1.0\n  O  O84  1  0.73424640  0.77490455  0.95645085  1.0\n  O  O85  1  0.84470070  0.27655361  0.33017571  1.0\n  O  O86  1  0.39378319  0.23418069  0.16539499  1.0\n  O  O87  1  0.21212949  0.63798079  0.56869704  1.0\n  O  O88  1  0.77903484  0.39586813  0.83107848  1.0\n  O  O89  1  0.47008533  0.82509067  0.02169190  1.0\n  O  O90  1  0.58916944  0.26184781  0.73037625  1.0\n  O  O91  1  0.93228656  0.03308758  0.87878245  1.0\n  O  O92  1  0.27729874  0.40938160  0.78073516  1.0\n  O  O93  1  0.92639849  0.62722515  0.85674820  1.0\n  O  O94  1  0.05721351  0.33075921  0.23662010  1.0\n  O  O95  1  0.60755102  0.38463829  0.11379838  1.0\n  O  O96  1  0.86191422  0.72103249  0.17178205  1.0\n  O  O97  1  0.52898770  0.80251597  0.79295996  1.0\n  O  O98  1  0.90301732  0.91231740  0.56575867  1.0\n  O  O99  1  0.38375053  0.26095301  0.89267916  1.0\n  O  O100  1  0.09834242  0.28550346  0.49344739  1.0\n  O  O101  1  0.51003365  0.52715699  0.26273701  1.0\n", "composition": {"Nb": 34.0, "O": 68.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-1244881"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.04269999999999996, "density": 4.561569571819158, "energy_above_hull": 0.20786637073529413, "formation_energy_per_atom": -2.689761823431373, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0, "volume": 1545.9454368037116}, "record_id": "mp-1244881", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.450892467682356, "alpha": 88.77298436910058, "b": 11.917721633982485, "beta": 89.31788125375358, "c": 11.503397652246596, "gamma": 99.89621770413811, "matrix": [[11.40664488, -1.00339395, 0.06776038], [-1.01242091, 11.87396957, 0.12625172], [0.08074545, 0.13182357, 11.5023589]], "pbc": [true, true, true], "volume": 1545.9454368037116}, "properties": {}, "sites": [{"abc": [0.36191446, 0.5162, 0.62723845], "label": "Nb", "properties": {"magmom": -0.021}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.6562646993175174, 5.8488851241727495, 7.3044163669808]}, {"abc": [0.80818423, 0.0457768, 0.51547992], "label": "Nb", "properties": {"magmom": 0.007}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.213947777819717, -0.19942243333771797, 5.989777315854192]}, {"abc": [0.03606923, 0.72475162, 0.23063977], "label": "Nb", "properties": {"magmom": 0.003}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.3037016849227852, 8.599890792390424, 2.746846614482347]}, {"abc": [0.38246611, 0.74801664, 0.89435751], "label": "Nb", "properties": {"magmom": 0.264}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.677562707646904, 8.61606004018412, 10.407575501269681]}, {"abc": [0.67020767, 0.6095158, 0.29564627], "label": "Nb", "properties": {"magmom": 0.014}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [7.0516064377588235, 6.603862887081195, 3.5229954495015936]}, {"abc": [0.4647899, 0.31817262, 0.04221884], "label": "Nb", "properties": {"magmom": 0.019}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.982977698867505, 3.3171700724161273, 0.5572804307977444]}, {"abc": [0.84994847, 0.68666248, 0.00962517], "label": "Nb", "properties": {"magmom": 0.098}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.000646099407852, 7.301845064042233, 0.2549973102805972]}, {"abc": [0.28889656, 0.51694658, 0.92437298], "label": "Nb", "properties": {"magmom": -0.006}, "species": 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"occu": 1.0}], "xyz": [4.185191514850168, 2.831171293564413, 10.326864928960205]}, {"abc": [0.09834242, 0.28550346, 0.49344739], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8725510203553366, 3.3564312034703354, 5.718518000688542]}, {"abc": [0.51003365, 0.52715699, 0.26273701], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.305282780975656, 5.7823163097957035, 3.123209935967199]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.30913925\n_cell_length_b   11.24296082\n_cell_length_c   11.59416102\n_cell_angle_alpha   87.95558777\n_cell_angle_beta   92.59621534\n_cell_angle_gamma   87.55089755\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb34 O68'\n_cell_volume   1470.27349484\n_cell_formula_units_Z   34\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  Nb  Nb0  1  0.49784093  0.70007001  0.35736532  1.0\n  Nb  Nb1  1  0.86359785  0.08050557  0.60047225  1.0\n  Nb  Nb2  1  0.99712087  0.65908391  0.16759343  1.0\n  Nb  Nb3  1  0.27753354  0.72738097  0.04405925  1.0\n  Nb  Nb4  1  0.55417604  0.65107641  0.08702341  1.0\n  Nb  Nb5  1  0.41915497  0.16643927  0.25291547  1.0\n  Nb  Nb6  1  0.79336608  0.60694300  0.84967849  1.0\n  Nb  Nb7  1  0.23729219  0.41752771  0.11881591  1.0\n  Nb  Nb8  1  0.18592899  0.96984993  0.05114645  1.0\n  Nb  Nb9  1  0.98720876  0.19376655  0.39313076  1.0\n  Nb  Nb10  1  0.16059731  0.13087358  0.79500421  1.0\n  Nb  Nb11  1  0.43122066  0.88301410  0.17333701  1.0\n  Nb  Nb12  1  0.37226392  0.46361823  0.42538695  1.0\n  Nb  Nb13  1  0.54581731  0.39800171  0.24891387  1.0\n  Nb  Nb14  1  0.42462292  0.03433993  0.88147404  1.0\n  Nb  Nb15  1  0.70423631  0.32620706  0.54375630  1.0\n  Nb  Nb16  1  0.69521239  0.85898582  0.01143966  1.0\n  Nb  Nb17  1  0.33169038  0.92491789  0.36676963  1.0\n  Nb  Nb18  1  0.66792150  0.14880540  0.16340770  1.0\n  Nb  Nb19  1  0.40663039  0.24334149  0.72226081  1.0\n  Nb  Nb20  1  0.93642325  0.29926713  0.79106334  1.0\n  Nb  Nb21  1  0.17992167  0.67863663  0.45087141  1.0\n  Nb  Nb22  1  0.20131545  0.84425551  0.74149240  1.0\n  Nb  Nb23  1  0.91181898  0.98483306  0.20364605  1.0\n  Nb  Nb24  1  0.15557356  0.42566182  0.59603742  1.0\n  Nb  Nb25  1  0.42009967  0.78773664  0.65484632  1.0\n  Nb  Nb26  1  0.70078629  0.37044675  0.99539963  1.0\n  Nb  Nb27  1  0.93531699  0.87690559  0.82087173  1.0\n  Nb  Nb28  1  0.89814883  0.38043975  0.15916995  1.0\n  Nb  Nb29  1  0.76034633  0.75489150  0.55856792  1.0\n  Nb  Nb30  1  0.53260448  0.05361933  0.57915555  1.0\n  Nb  Nb31  1  0.57960454  0.48883082  0.67592725  1.0\n  Nb  Nb32  1  0.33607116  0.54831690  0.83565967  1.0\n  Nb  Nb33  1  0.96358956  0.50341177  0.45058814  1.0\n  O  O34  1  0.22511451  0.26995903  0.72273976  1.0\n  O  O35  1  0.38274165  0.14062553  0.58768901  1.0\n  O  O36  1  0.92429269  0.61048314  0.94243511  1.0\n  O  O37  1  0.07694912  0.59014404  0.55751403  1.0\n  O  O38  1  0.44989714  0.05307938  0.40283298  1.0\n  O  O39  1  0.03353250  0.81026460  0.70489846  1.0\n  O  O40  1  0.48257581  0.54475566  0.53174516  1.0\n  O  O41  1  0.43590698  0.20734855  0.89044879  1.0\n  O  O42  1  0.05361704  0.61822283  0.32702100  1.0\n  O  O43  1  0.84147747  0.21144436  0.46016871  1.0\n  O  O44  1  0.01269929  0.40560782  0.70020552  1.0\n  O  O45  1  0.85146794  0.39360640  0.90202161  1.0\n  O  O46  1  0.15756652  0.62292309  0.10542447  1.0\n  O  O47  1  0.05770718  0.23211481  0.89810640  1.0\n  O  O48  1  0.58043315  0.58563517  0.24990702  1.0\n  O  O49  1  0.81226716  0.92347178  0.55301458  1.0\n  O  O50  1  0.64352497  0.75268757  0.43301310  1.0\n  O  O51  1  0.06975861  0.40758795  0.13806410  1.0\n  O  O52  1  0.67820903  0.20550867  0.99599761  1.0\n  O  O53  1  0.83911445  0.00212565  0.76125077  1.0\n  O  O54  1  0.18477511  0.84588094  0.40025881  1.0\n  O  O55  1  0.30179267  0.26311361  0.14794393  1.0\n  O  O56  1  0.24724185  0.83533169  0.17179507  1.0\n  O  O57  1  0.92441971  0.81431633  0.20290099  1.0\n  O  O58  1  0.25557132  0.08947794  0.94048683  1.0\n  O  O59  1  0.18764561  0.00767929  0.68361715  1.0\n  O  O60  1  0.45675480  0.65086879  0.75119252  1.0\n  O  O61  1  0.07090910  0.32598984  0.46099145  1.0\n  O  O62  1  0.41937432  0.63487173  0.98092398  1.0\n  O  O63  1  0.60327646  0.81507971  0.15258570  1.0\n  O  O64  1  0.94250791  0.22496155  0.22718875  1.0\n  O  O65  1  0.87199753  0.67273192  0.48251360  1.0\n  O  O66  1  0.87209238  0.55592380  0.18100983  1.0\n  O  O67  1  0.24864692  0.74454565  0.60561948  1.0\n  O  O68  1  0.77191572  0.07535420  0.27984866  1.0\n  O  O69  1  0.63137936  0.37691547  0.40099202  1.0\n  O  O70  1  0.53048935  0.09863338  0.74490899  1.0\n  O  O71  1  0.29686952  0.03412101  0.20975808  1.0\n  O  O72  1  0.51870499  0.05517116  0.15604521  1.0\n  O  O73  1  0.01956048  0.03160777  0.31746031  1.0\n  O  O74  1  0.83637094  0.43761623  0.52075032  1.0\n  O  O75  1  0.56670425  0.89071745  0.62440939  1.0\n  O  O76  1  0.23663123  0.71647588  0.86965818  1.0\n  O  O77  1  0.68739870  0.67656504  0.96979266  1.0\n  O  O78  1  0.68836654  0.62229953  0.65241027  1.0\n  O  O79  1  0.00677664  0.06972944  0.52198309  1.0\n  O  O80  1  0.42071449  0.81462463  0.47831141  1.0\n  O  O81  1  0.75680731  0.99794165  0.08921454  1.0\n  O  O82  1  0.43991860  0.42114559  0.76603755  1.0\n  O  O83  1  0.42830112  0.30363288  0.35573598  1.0\n  O  O84  1  0.86268246  0.84002103  0.96245078  1.0\n  O  O85  1  0.71444614  0.32350716  0.18778335  1.0\n  O  O86  1  0.35687397  0.89931737  0.99884681  1.0\n  O  O87  1  0.32922918  0.64099755  0.37283590  1.0\n  O  O88  1  0.66139632  0.48012715  0.83878066  1.0\n  O  O89  1  0.09856361  0.93682569  0.88383541  1.0\n  O  O90  1  0.66968746  0.13742296  0.55180600  1.0\n  O  O91  1  0.99543026  0.14296490  0.71792841  1.0\n  O  O92  1  0.27602377  0.45137881  0.96405103  1.0\n  O  O93  1  0.82443400  0.74915881  0.75197147  1.0\n  O  O94  1  0.31681111  0.36707418  0.55292456  1.0\n  O  O95  1  0.35395577  0.47383392  0.23065971  1.0\n  O  O96  1  0.02487882  0.01193879  0.08690480  1.0\n  O  O97  1  0.58273777  0.93400844  0.91509509  1.0\n  O  O98  1  0.80405010  0.24599703  0.68602822  1.0\n  O  O99  1  0.38473619  0.90857320  0.76850224  1.0\n  O  O100  1  0.22062255  0.51936990  0.72847980  1.0\n  O  O101  1  0.57541631  0.46702026  0.06911010  1.0\n", "composition": {"Nb": 34.0, "O": 68.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-1244973"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.05180000000000007, "density": 4.796344142056435, "energy_above_hull": 0.25966386200980374, "formation_energy_per_atom": -2.637964332156863, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0, "volume": 1470.2734948441307}, "record_id": "mp-1244973", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.309139254343544, "alpha": 87.95558777073201, "b": 11.242960815107294, "beta": 92.59621533979487, "c": 11.594161021412743, "gamma": 87.55089754895762, "matrix": [[11.30351093, 0.24032332, -0.26365893], [0.24650915, 11.23839307, 0.20474944], [-0.25954448, 0.20832894, 11.58938331]], "pbc": [true, true, true], "volume": 1470.2734948441307}, "properties": {}, "sites": [{"abc": [0.49784093, 0.70007001, 0.35736532], "label": "Nb", "properties": {"magmom": 0.164}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.707171860612523, 8.06175427233668, 4.1537224107750985]}, {"abc": [0.86359785, 0.08050557, 0.60047225], "label": "Nb", "properties": {"magmom": 0.016}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.625683838349785, 1.237391689783177, 6.747891257561229]}, {"abc": [0.99712087, 0.65908391, 0.16759343], "label": "Nb", "properties": {"magmom": 0.413}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [11.38993891736812, 7.681590006235057, 1.8143517403282945]}, {"abc": [0.27753354, 0.72738097, 0.04405925], "label": "Nb", "properties": {"magmom": 0.017}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.304974132342028, 8.250469851091728, 0.5863761866797622]}, {"abc": [0.55417604, 0.65107641, 0.08702341], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.402044772001992, 7.468363534742218, 0.9957417240399602]}, {"abc": [0.41915497, 0.16643927, 0.25291547], "label": "Nb", "properties": {"magmom": -0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.713308773588038, 2.023932264303461, 2.854698723290932]}, {"abc": [0.79336608, 0.606943, 0.84967849], "label": "Nb", "properties": {"magmom": 0.076}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [8.896909797945469, 7.188740994568496, 9.762342898482826]}, {"abc": [0.23729219, 0.41752771, 0.11881591], "label": "Nb", "properties": {"magmom": -0.015}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.754321250585506, 4.7741201620932765, 1.399927484210688]}, {"abc": [0.18592899, 0.96984993, 0.05114645], "label": "Nb", "properties": {"magmom": 0.036}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.3274524737716242, 10.954893090126294, 0.7423102054879082]}, {"abc": [0.98720876, 0.19376655, 0.39313076], "label": "Nb", "properties": {"magmom": 0.017}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [11.104655317714473, 2.4967744539662866, 4.3355302558466216]}, {"abc": [0.16059731, 0.13087358, 0.79500421], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.6412360295945942, 1.6750263976051973, 9.198061900054054]}, {"abc": [0.43122066, 0.8830141, 0.17333701], "label": "Nb", "properties": {"magmom": 0.027}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.046989834655625, 10.06340303837215, 2.0759705153769135]}, {"abc": [0.37226392, 0.46361823, 0.42538695], "label": "Nb", 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[{"element": "O", "occu": 1.0}], "xyz": [4.373380821816702, 10.4634650900195, 8.991057755664945]}, {"abc": [0.22062255, 0.5193699, 0.7284798], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.432765927032553, 6.041667253154872, 8.490803226503123]}, {"abc": [0.57541631, 0.46702026, 0.0691101], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.6014121717434, 5.401240845411242, 0.7448519275969371]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.78379565\n_cell_length_b   11.15673565\n_cell_length_c   11.36968420\n_cell_angle_alpha   94.78243478\n_cell_angle_beta   89.34906642\n_cell_angle_gamma   93.85251291\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO2\n_chemical_formula_sum   'Nb34 O68'\n_cell_volume   1360.04343263\n_cell_formula_units_Z   34\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  Nb  Nb0  1  0.27692216  0.52925302  0.69843349  1.0\n  Nb  Nb1  1  0.06799391  0.98199930  0.42566265  1.0\n  Nb  Nb2  1  0.86011097  0.67420344  0.22566337  1.0\n  Nb  Nb3  1  0.50287594  0.70929969  0.63143141  1.0\n  Nb  Nb4  1  0.66498995  0.79333679  0.23547722  1.0\n  Nb  Nb5  1  0.42299738  0.43378863  0.99674516  1.0\n  Nb  Nb6  1  0.78279454  0.71243893  0.89173213  1.0\n  Nb  Nb7  1  0.19400664  0.67874298  0.12270045  1.0\n  Nb  Nb8  1  0.34260310  0.85520161  0.33404897  1.0\n  Nb  Nb9  1  0.23175880  0.31355685  0.24393043  1.0\n  Nb  Nb10  1  0.97377377  0.38822933  0.06374980  1.0\n  Nb  Nb11  1  0.38095843  0.04805149  0.21061775  1.0\n  Nb  Nb12  1  0.46832984  0.54241481  0.23668116  1.0\n  Nb  Nb13  1  0.68465973  0.41706298  0.24328095  1.0\n  Nb  Nb14  1  0.49744953  0.04764081  0.91579735  1.0\n  Nb  Nb15  1  0.72435483  0.17037466  0.75020978  1.0\n  Nb  Nb16  1  0.45027145  0.70672504  0.86299496  1.0\n  Nb  Nb17  1  0.17598447  0.78646582  0.59024307  1.0\n  Nb  Nb18  1  0.86472791  0.90105147  0.11700672  1.0\n  Nb  Nb19  1  0.54887739  0.44116458  0.54306053  1.0\n  Nb  Nb20  1  0.99281576  0.95269842  0.86541679  1.0\n  Nb  Nb21  1  0.22612220  0.44534919  0.47409570  1.0\n  Nb  Nb22  1  0.22988685  0.18305944  0.93975076  1.0\n  Nb  Nb23  1  0.12772499  0.93731924  0.13195239  1.0\n  Nb  Nb24  1  0.78434782  0.35339655  0.52772260  1.0\n  Nb  Nb25  1  0.50271690  0.99862003  0.54042239  1.0\n  Nb  Nb26  1  0.89969852  0.40992888  0.78157813  1.0\n  Nb  Nb27  1  0.79129805  0.92627610  0.60600509  1.0\n  Nb  Nb28  1  0.73349005  0.12094797  0.08998035  1.0\n  Nb  Nb29  1  0.95573266  0.65042186  0.53363006  1.0\n  Nb  Nb30  1  0.22725875  0.21896410  0.58718812  1.0\n  Nb  Nb31  1  0.43509397  0.27209952  0.73163341  1.0\n  Nb  Nb32  1  0.14695510  0.74872470  0.83029696  1.0\n  Nb  Nb33  1  0.93032865  0.27052576  0.33368485  1.0\n  O  O34  1  0.25628804  0.33416356  0.04850513  1.0\n  O  O35  1  0.61268057  0.31377695  0.64521308  1.0\n  O  O36  1  0.13661147  0.89378541  0.95634226  1.0\n  O  O37  1  0.01636984  0.37007096  0.89500894  1.0\n  O  O38  1  0.70337814  0.96817044  0.18558928  1.0\n  O  O39  1  0.11286833  0.89597948  0.72270969  1.0\n  O  O40  1  0.62966238  0.59511985  0.57271652  1.0\n  O  O41  1  0.98674339  0.94880022  0.25031697  1.0\n  O  O42  1  0.01068302  0.75068105  0.12614220  1.0\n  O  O43  1  0.74654586  0.73383088  0.06470119  1.0\n  O  O44  1  0.84888079  0.03013772  0.74633398  1.0\n  O  O45  1  0.80607823  0.43154630  0.37656111  1.0\n  O  O46  1  0.32343672  0.03911161  0.90894491  1.0\n  O  O47  1  0.05018340  0.29406946  0.17725992  1.0\n  O  O48  1  0.09080744  0.52949145  0.09466356  1.0\n  O  O49  1  0.01719479  0.14570477  0.37179191  1.0\n  O  O50  1  0.85152929  0.76941602  0.62344437  1.0\n  O  O51  1  0.36046852  0.42402675  0.81385899  1.0\n  O  O52  1  0.68345041  0.11338138  0.91828523  1.0\n  O  O53  1  0.67526065  0.07385378  0.58256579  1.0\n  O  O54  1  0.23689701  0.92078950  0.47941015  1.0\n  O  O55  1  0.31001558  0.47679641  0.31528979  1.0\n  O  O56  1  0.94172246  0.62685577  0.36716822  1.0\n  O  O57  1  0.84141706  0.48246281  0.14381066  1.0\n  O  O58  1  0.37537833  0.23025458  0.24353659  1.0\n  O  O59  1  0.44515172  0.25787410  0.91736327  1.0\n  O  O60  1  0.37039435  0.58661864  0.54333580  1.0\n  O  O61  1  0.78475818  0.20863929  0.42626501  1.0\n  O  O62  1  0.34578443  0.56874836  0.10776034  1.0\n  O  O63  1  0.42044551  0.82745267  0.51914597  1.0\n  O  O64  1  0.21797412  0.10131592  0.10536853  1.0\n  O  O65  1  0.88931679  0.49518981  0.61985428  1.0\n  O  O66  1  0.06487474  0.11698265  0.90898833  1.0\n  O  O67  1  0.31767017  0.86940354  0.14831517  1.0\n  O  O68  1  0.50607870  0.88099780  0.89456082  1.0\n  O  O69  1  0.76734426  0.78430185  0.36430342  1.0\n  O  O70  1  0.86201176  0.23843446  0.04601709  1.0\n  O  O71  1  0.21308700  0.71206415  0.28605853  1.0\n  O  O72  1  0.37446875  0.37252436  0.58402391  1.0\n  O  O73  1  0.10474064  0.08741268  0.56904288  1.0\n  O  O74  1  0.21133708  0.00449070  0.29898122  1.0\n  O  O75  1  0.31671993  0.73425016  0.72656174  1.0\n  O  O76  1  0.12172533  0.57381913  0.78465603  1.0\n  O  O77  1  0.47110273  0.01785363  0.36997498  1.0\n  O  O78  1  0.54315754  0.43547342  0.36745730  1.0\n  O  O79  1  0.86629074  0.26364903  0.66249320  1.0\n  O  O80  1  0.15330389  0.37070178  0.63898037  1.0\n  O  O81  1  0.39701057  0.14155682  0.58155307  1.0\n  O  O82  1  0.54970026  0.41184488  0.11407206  1.0\n  O  O83  1  0.47347699  0.73030561  0.27930284  1.0\n  O  O84  1  0.64211537  0.71343831  0.79408744  1.0\n  O  O85  1  0.70828326  0.24377691  0.21713098  1.0\n  O  O86  1  0.52147197  0.07464897  0.09010103  1.0\n  O  O87  1  0.13454250  0.60001050  0.54488976  1.0\n  O  O88  1  0.74837378  0.32871997  0.84154744  1.0\n  O  O89  1  0.27576156  0.70410782  0.94940296  1.0\n  O  O90  1  0.88928287  0.97657066  0.48424663  1.0\n  O  O91  1  0.25343560  0.19707789  0.76917285  1.0\n  O  O92  1  0.83238789  0.55299874  0.86609866  1.0\n  O  O93  1  0.82800244  0.90643408  0.94035011  1.0\n  O  O94  1  0.06845897  0.39863618  0.38369886  1.0\n  O  O95  1  0.66063708  0.60102255  0.23563960  1.0\n  O  O96  1  0.03936442  0.81025804  0.47473827  1.0\n  O  O97  1  0.61149649  0.86648849  0.61938310  1.0\n  O  O98  1  0.95844997  0.75459569  0.84331979  1.0\n  O  O99  1  0.53137787  0.10639777  0.75256905  1.0\n  O  O100  1  0.23275481  0.26031386  0.41945055  1.0\n  O  O101  1  0.51602226  0.57065005  0.93573230  1.0\n", "composition": {"Nb": 34.0, "O": 68.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO2", "identifiers": {"materials_project_id": "mp-1245189"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.185082692974324, "energy_above_hull": 0.25905814965686247, "formation_energy_per_atom": -2.638570044509805, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0402051, "volume": 1360.0434326287047}, "record_id": "mp-1245189", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.783795652712687, "alpha": 94.78243478317746, "b": 11.156735654273707, "beta": 89.3490664186285, "c": 11.369684202142201, "gamma": 93.85251291294308, "matrix": [[10.77744643, -0.36635818, 0.05175724], [-0.3690913, 11.14085279, -0.46682029], [0.05866782, -0.47133215, 11.35975893]], "pbc": [true, true, true], "volume": 1360.043432628705}, "properties": {}, "sites": [{"abc": [0.27692216, 0.52925302, 0.69843349], "label": "Nb", "properties": {"magmom": -0.015}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.830146629772454, 5.465683127469952, 7.701302753455228]}, {"abc": [0.06799391, 0.9819993, 0.42566265], "label": "Nb", "properties": {"magmom": 0.006}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.39532602408607426, 10.714771024065167, 4.3805270686175755]}, {"abc": [0.86011097, 0.67420344, 0.22566337], "label": "Nb", "properties": {"magmom": -0.014}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [9.034196456868019, 7.089730184626017, 2.2932666070525194]}, {"abc": [0.50287594, 0.70929969, 0.63143141], "label": "Nb", "properties": {"magmom": 0.007}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.194966863918424, 7.420356792085615, 6.867820582164087]}, {"abc": [0.66498995, 0.79333679, 0.23547722], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [6.887894790611512, 8.48383589810223, 2.3390367867708433]}, {"abc": [0.42299738, 0.43378863, 0.99674516], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.457200859241185, 4.208008679259316, 11.142176575105006]}, {"abc": [0.78279454, 0.71243893, 0.89173213], "label": "Nb", "properties": {"magmom": 0.15}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [8.22588718979324, 7.230092035949799, 9.837796363903]}, {"abc": [0.19400664, 0.67874298, 0.12270045], "label": "Nb", "properties": {"magmom": -0.045}, "species": [{"element": "Nb", "occu": 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{"cif": "# generated using pymatgen\ndata_NbO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.88493833\n_cell_length_b   6.88493833\n_cell_length_c   6.88493833\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO3\n_chemical_formula_sum   'Nb4 O12'\n_cell_volume   251.23391928\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  Nb  Nb0  1  0.50000000  0.00000000  0.00000000  1.0\n  Nb  Nb1  1  0.00000000  0.00000000  0.50000000  1.0\n  Nb  Nb2  1  0.00000000  0.50000000  0.00000000  1.0\n  Nb  Nb3  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O4  1  0.23293300  0.96681200  0.73387800  1.0\n  O  O5  1  0.76706700  0.03318800  0.26612200  1.0\n  O  O6  1  0.23293300  0.49905500  0.26612200  1.0\n  O  O7  1  0.76706700  0.50094500  0.73387800  1.0\n  O  O8  1  0.73387800  0.23293300  0.96681200  1.0\n  O  O9  1  0.26612200  0.76706700  0.03318800  1.0\n  O  O10  1  0.26612200  0.23293300  0.49905500  1.0\n  O  O11  1  0.73387800  0.76706700  0.50094500  1.0\n  O  O12  1  0.96681200  0.73387800  0.23293300  1.0\n  O  O13  1  0.03318800  0.26612200  0.76706700  1.0\n  O  O14  1  0.49905500  0.26612200  0.23293300  1.0\n  O  O15  1  0.50094500  0.73387800  0.76706700  1.0\n", "composition": {"Nb": 4.0, "O": 12.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO3", "identifiers": {"materials_project_id": "mp-1179977"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7252543088397148, "energy_above_hull": 0.19552483410714316, "formation_energy_per_atom": -2.45940478125, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.9998323, "volume": 251.23391927853572}, "record_id": "mp-1179977", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.884938333153246, "alpha": 109.47122063449069, "b": 6.884938333153246, "beta": 109.47122063449069, "c": 6.884938333153246, "gamma": 109.47122063449069, "matrix": [[-3.975021, 3.975021, 3.975021], [3.975021, -3.975021, 3.975021], [3.975021, 3.975021, -3.975021]], "pbc": [true, true, true], "volume": 251.23391927853572}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.0], "label": "Nb", "properties": {"magmom": 0.157}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.9875105, 1.9875105, 1.9875105]}, {"abc": [0.0, 0.0, 0.5], "label": "Nb", "properties": {"magmom": 0.157}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9875105, 1.9875105, -1.9875105]}, {"abc": [0.0, 0.5, 0.0], "label": "Nb", "properties": {"magmom": 0.157}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9875105, -1.9875105, 1.9875105]}, {"abc": [0.5, 0.5, 0.5], "label": "Nb", "properties": {"magmom": 0.157}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9875105, 1.9875105, 1.9875105]}, {"abc": [0.232933, 0.966812, 0.733878], "label": "O", "properties": {"magmom": -0.302}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.834364897897, -3.975020999913426e-06, 1.8518311082069996]}, {"abc": [0.767067, 0.033188, 0.266122], "label": "O", "properties": {"magmom": -0.302}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8593438978970003, 3.9750249750210003, 2.1231898917930003]}, {"abc": [0.232933, 0.499055, 0.266122], "label": "O", "properties": {"magmom": -0.3}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.115681077124, 0.0, 1.8518271331860001]}, {"abc": [0.767067, 0.500945, 0.733878], "label": "O", "properties": {"magmom": -0.3}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8593399228759995, 3.9750210000000004, 2.123193866814]}, {"abc": [0.733878, 0.232933, 0.966812], "label": "O", "properties": {"magmom": -0.351}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.851831108207, 5.834364897897, -3.975020999913426e-06]}, {"abc": [0.266122, 0.767067, 0.033188], "label": "O", "properties": {"magmom": -0.351}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1231898917930003, -1.8593438978970003, 3.9750249750210003]}, {"abc": [0.266122, 0.232933, 0.499055], "label": "O", "properties": {"magmom": -0.35}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8518271331860001, 2.115681077124, 0.0]}, {"abc": [0.733878, 0.767067, 0.500945], "label": "O", "properties": {"magmom": -0.35}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1231938668140002, 1.8593399228759995, 3.9750210000000004]}, {"abc": [0.966812, 0.733878, 0.232933], "label": "O", "properties": {"magmom": -0.307}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.975021000024448e-06, 1.851831108207, 5.834364897897]}, {"abc": [0.033188, 0.266122, 0.767067], "label": "O", "properties": {"magmom": -0.307}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9750249750210003, 2.1231898917930003, -1.8593438978970003]}, {"abc": [0.499055, 0.266122, 0.232933], "label": "O", "properties": {"magmom": -0.31}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.8518271331860001, 2.115681077124]}, {"abc": [0.500945, 0.733878, 0.767067], "label": "O", "properties": {"magmom": -0.31}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9750210000000004, 2.1231938668140002, 1.859339922876]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 2 2 3", "number": 204, "point_group": "m-3", "symbol": "Im-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.73211852\n_cell_length_b   4.73211852\n_cell_length_c   3.71738700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000724\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbO3\n_chemical_formula_sum   'Nb2 O6'\n_cell_volume   72.09075971\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  Nb  Nb0  1  0.33333300  0.66666700  0.75000000  1.0\n  Nb  Nb1  1  0.66666700  0.33333300  0.25000000  1.0\n  O  O2  1  0.18114600  0.36229200  0.25000000  1.0\n  O  O3  1  0.63770800  0.81885400  0.25000000  1.0\n  O  O4  1  0.18114600  0.81885400  0.25000000  1.0\n  O  O5  1  0.81885400  0.63770800  0.75000000  1.0\n  O  O6  1  0.36229200  0.18114600  0.75000000  1.0\n  O  O7  1  0.81885400  0.18114600  0.75000000  1.0\n", "composition": {"Nb": 2.0, "O": 6.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO3", "identifiers": {"materials_project_id": "mp-1186241"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.4911941842498075, "energy_above_hull": 1.0086590616071431, "formation_energy_per_atom": -1.64627055375, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9914859, "volume": 72.09075970874058}, "record_id": "mp-1186241", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.73211851813815, "alpha": 90.0, "b": 4.73211851813815, "beta": 90.0, "c": 3.717387, "gamma": 120.00000724405852, "matrix": [[2.366059, -4.098135, 0.0], [2.366059, 4.098135, 0.0], [0.0, 0.0, 3.717387]], "pbc": [true, true, true], "volume": 72.09075970874058}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.75], "label": "Nb", "properties": {"magmom": -0.139}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.366059, 1.3660477320900002, 2.78804025]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Nb", "properties": {"magmom": -0.14}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.366059, -1.3660477320900002, 0.92934675]}, {"abc": [0.181146, 0.362292, 0.25], "label": "O", "properties": {"magmom": 0.364}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2858063708419998, 0.7423607627100001, 0.92934675]}, {"abc": [0.637708, 0.818854, 0.25], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.446311629158, 0.7423607627099997, 0.92934675]}, {"abc": [0.181146, 0.818854, 0.25], "label": "O", "properties": {"magmom": 0.431}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.366059, 2.6134134745799997, 0.92934675]}, {"abc": [0.818854, 0.637708, 0.75], "label": "O", "properties": {"magmom": 0.364}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.446311629158, -0.7423607627099997, 2.78804025]}, {"abc": [0.362292, 0.181146, 0.75], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2858063708419998, -0.7423607627100001, 2.78804025]}, {"abc": [0.818854, 0.181146, 0.75], "label": "O", "properties": {"magmom": 0.43}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.366059, -2.6134134745799997, 2.78804025]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.98578000\n_cell_length_b   3.98578000\n_cell_length_c   4.00140300\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   NbO3\n_chemical_formula_sum   'Nb1 O3'\n_cell_volume   63.56805751\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  Nb  Nb0  1  0.00000000  0.00000000  0.98597600  1.0\n  O  O1  1  0.50000000  0.00000000  0.00803400  1.0\n  O  O2  1  0.00000000  0.00000000  0.50209200  1.0\n  O  O3  1  0.00000000  0.50000000  0.00803400  1.0\n", "composition": {"Nb": 1.0, "O": 3.0}, "description": "", "elements": ["Nb", "O"], "formula": "NbO3", "identifiers": {"materials_project_id": "mp-1220361"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.680741070867661, "energy_above_hull": 0.18861530660714365, "formation_energy_per_atom": -2.4663143087499995, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.9994371, "volume": 63.568057512018385}, "record_id": "mp-1220361", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.98578, "alpha": 90.0, "b": 3.98578, "beta": 90.0, "c": 4.001403, "gamma": 90.0, "matrix": [[3.98578, 0.0, 0.0], [0.0, 3.98578, 0.0], [0.0, 0.0, 4.001403]], "pbc": [true, true, true], "volume": 63.568057512018385}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.985976], "label": "Nb", "properties": {"magmom": -0.158}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 3.9452873243279996]}, {"abc": [0.5, 0.0, 0.008034], "label": "O", "properties": {"magmom": 0.323}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.99289, 0.0, 0.032147271702]}, {"abc": [0.0, 0.0, 0.502092], "label": "O", "properties": {"magmom": 0.316}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.009072435076]}, {"abc": [0.0, 0.5, 0.008034], "label": "O", "properties": {"magmom": 0.323}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.99289, 0.032147271702]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4 -2", "number": 99, "point_group": "4mm", "symbol": "P4mm", "symprec": 0.1, "version": "2.7.0"}}}