raw/materials_project/materials_project-part-11.jsonl

{"cif": "# generated using pymatgen\ndata_Sc16O15\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.00268079\n_cell_length_b   11.00268079\n_cell_length_c   11.00268065\n_cell_angle_alpha   33.48517978\n_cell_angle_beta   33.48517978\n_cell_angle_gamma   33.48518080\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc16O15\n_chemical_formula_sum   'Sc16 O15'\n_cell_volume   361.09915191\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  Sc  Sc0  1  0.87370900  0.37845400  0.87370900  1.0\n  Sc  Sc1  1  0.87370900  0.87370900  0.37845400  1.0\n  Sc  Sc2  1  0.62154600  0.12629100  0.12629100  1.0\n  Sc  Sc3  1  0.62519900  0.62519900  0.62519900  1.0\n  Sc  Sc4  1  0.37480100  0.37480100  0.37480100  1.0\n  Sc  Sc5  1  0.37845400  0.87370900  0.87370900  1.0\n  Sc  Sc6  1  0.37560300  0.37560300  0.87474200  1.0\n  Sc  Sc7  1  0.37560300  0.87474200  0.37560300  1.0\n  Sc  Sc8  1  0.12629100  0.62154600  0.12629100  1.0\n  Sc  Sc9  1  0.12629100  0.12629100  0.62154600  1.0\n  Sc  Sc10  1  0.12463300  0.12463300  0.12463300  1.0\n  Sc  Sc11  1  0.87474200  0.37560300  0.37560300  1.0\n  Sc  Sc12  1  0.12525800  0.62439700  0.62439700  1.0\n  Sc  Sc13  1  0.87536700  0.87536700  0.87536700  1.0\n  Sc  Sc14  1  0.62439700  0.62439700  0.12525800  1.0\n  Sc  Sc15  1  0.62439700  0.12525800  0.62439700  1.0\n  O  O16  1  0.00000000  0.50000000  0.50000000  1.0\n  O  O17  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O18  1  0.74899900  0.74899900  0.25097700  1.0\n  O  O19  1  0.74899900  0.25097700  0.74899900  1.0\n  O  O20  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O21  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O22  1  0.24958000  0.24958000  0.24958000  1.0\n  O  O23  1  0.25097700  0.74899900  0.74899900  1.0\n  O  O24  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O25  1  0.25100100  0.74902300  0.25100100  1.0\n  O  O26  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O27  1  0.25100100  0.25100100  0.74902300  1.0\n  O  O28  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O29  1  0.75042000  0.75042000  0.75042000  1.0\n  O  O30  1  0.74902300  0.25100100  0.25100100  1.0\n", "composition": {"O": 15.0, "Sc": 16.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc16O15", "identifiers": {"materials_project_id": "mp-759946"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.4113401966233585, "energy_above_hull": 0.054016009798385056, "formation_energy_per_atom": -3.14657482951613, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0026782, "volume": 361.09915190566187}, "record_id": "mp-759946", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.00268079053487, "alpha": 33.48517978244117, "b": 11.00268079053487, "beta": 33.48517978244117, "c": 11.002680647700814, "gamma": 33.485180797620785, "matrix": [[10.536262, -3.169569, 0.0], [10.536262, 3.169569, 0.0], [9.582777, 0.0, 5.406419]], "pbc": [true, true, true], "volume": 361.09915190566187}, "properties": {}, "sites": [{"abc": [0.873709, 0.378454, 0.873709], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [21.565675944599, -1.569744895095, 4.7236369380709995]}, {"abc": [0.873709, 0.873709, 0.378454], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [22.037894158274, 0.0, 2.046080896226]}, {"abc": [0.621546, 0.126291, 0.126291], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [9.089625055401001, -1.5697448950950001, 0.6827820619289999]}, {"abc": [0.625199, 0.625199, 0.625199], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [19.165663529899, 0.0, 3.3800877523809993]}, {"abc": [0.374801, 0.374801, 0.374801], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [11.489637470101002, 0.0, 2.026331247619]}, {"abc": [0.378454, 0.873709, 0.873709], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [21.565675944599, 1.569744895095, 4.7236369380709995]}, {"abc": [0.375603, 0.375603, 0.874742], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [16.297360750506, 0.0, 4.729221768897999]}, {"abc": [0.375603, 0.874742, 0.375603], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [16.773282299921, 1.582055501091, 2.030667195657]}, {"abc": [0.126291, 0.621546, 0.126291], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [9.089625055401001, 1.5697448950950001, 0.6827820619289999]}, {"abc": [0.126291, 0.126291, 0.621546], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [8.617406841726, 0.0, 3.360338103774]}, {"abc": [0.124633, 0.124633, 0.124633], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.820662129533, 0.0, 0.6738182192269999]}, {"abc": [0.874742, 0.375603, 0.375603], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [16.773282299921, -1.582055501091, 2.030667195657]}, {"abc": [0.125258, 0.624397, 0.624397], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [13.882018700079, 1.5820555010909998, 3.3757518043429995]}, {"abc": [0.875367, 0.875367, 0.875367], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [26.834638870467003, 0.0, 4.732600780773]}, {"abc": [0.624397, 0.624397, 0.125258], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [14.357940249494, 0.0, 0.677197231102]}, {"abc": [0.624397, 0.125258, 0.624397], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [13.882018700079, -1.5820555010909998, 3.3757518043429995]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.0595195, 1.5847845, 2.7032095]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.536262, 0.0, 0.0]}, {"abc": [0.748999, 0.748999, 0.250977], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.188356026605, 0.0, 1.3568868213629999]}, {"abc": [0.748999, 0.250977, 0.748999], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.713499519935, -1.5785150925179998, 4.049402424580999]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.0595195, -1.5847845, 2.7032095]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.268131, -1.5847845, 0.0]}, {"abc": [0.24958, 0.24958, 0.24958], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.65095002358, 0.0, 1.3493340540199998]}, {"abc": [0.250977, 0.748999, 0.748999], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.713499519935, 1.5785150925179998, 4.049402424580999]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.3276505, 0.0, 2.7032095]}, {"abc": [0.251001, 0.749023, 0.251001], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.941801480065, 1.578515092518, 1.3570165754189998]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.268131, 1.5847845, 0.0]}, {"abc": [0.251001, 0.251001, 0.749023], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.466944973395, 0.0, 4.0495321786369995]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7913885, 0.0, 2.7032095]}, {"abc": [0.75042, 0.75042, 0.75042], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [23.00435097642, 0.0, 4.05708494598]}, {"abc": [0.749023, 0.251001, 0.251001], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.941801480065, -1.578515092518, 1.3570165754189998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc20O19\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.38238961\n_cell_length_b   8.38238961\n_cell_length_c   8.38238961\n_cell_angle_alpha   106.58954480\n_cell_angle_beta   106.58954480\n_cell_angle_gamma   115.40240302\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc20O19\n_chemical_formula_sum   'Sc20 O19'\n_cell_volume   449.71862492\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  Sc  Sc0  1  0.04555800  0.64897400  0.19628300  1.0\n  Sc  Sc1  1  0.39932200  0.70007200  0.09939500  1.0\n  Sc  Sc2  1  0.10100200  0.80098500  0.90198700  1.0\n  Sc  Sc3  1  0.74962800  0.74962800  0.00000000  1.0\n  Sc  Sc4  1  0.80098500  0.89899800  0.69998300  1.0\n  Sc  Sc5  1  0.45269200  0.84927500  0.80371700  1.0\n  Sc  Sc6  1  0.50000000  0.00000000  0.50000000  1.0\n  Sc  Sc7  1  0.15072500  0.95444200  0.60341600  1.0\n  Sc  Sc8  1  0.19901500  0.10100200  0.30001700  1.0\n  Sc  Sc9  1  0.84927500  0.04555800  0.39658400  1.0\n  Sc  Sc10  1  0.89899800  0.19901500  0.09801300  1.0\n  Sc  Sc11  1  0.54730800  0.15072500  0.19628300  1.0\n  Sc  Sc12  1  0.60067800  0.29992800  0.90060500  1.0\n  Sc  Sc13  1  0.25037200  0.25037200  0.00000000  1.0\n  Sc  Sc14  1  0.29992800  0.39932200  0.69925000  1.0\n  Sc  Sc15  1  0.95444200  0.35102600  0.80371700  1.0\n  Sc  Sc16  1  0.00000000  0.50000000  0.50000000  1.0\n  Sc  Sc17  1  0.64897400  0.45269200  0.60341600  1.0\n  Sc  Sc18  1  0.70007200  0.60067800  0.30075000  1.0\n  Sc  Sc19  1  0.35102600  0.54730800  0.39658400  1.0\n  O  O20  1  0.90090800  0.70096700  0.60187500  1.0\n  O  O21  1  0.54906600  0.65233000  0.69860500  1.0\n  O  O22  1  0.59913000  0.80343100  0.40256100  1.0\n  O  O23  1  0.25000000  0.75000000  0.50000000  1.0\n  O  O24  1  0.29903300  0.90090800  0.19994100  1.0\n  O  O25  1  0.95372500  0.85046100  0.30139500  1.0\n  O  O26  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O27  1  0.65233000  0.95372500  0.10326400  1.0\n  O  O28  1  0.70096700  0.09909200  0.80005900  1.0\n  O  O29  1  0.34767000  0.04627500  0.89673600  1.0\n  O  O30  1  0.04627500  0.14953900  0.69860500  1.0\n  O  O31  1  0.75000000  0.25000000  0.50000000  1.0\n  O  O32  1  0.40087000  0.19656900  0.59743900  1.0\n  O  O33  1  0.45093400  0.34767000  0.30139500  1.0\n  O  O34  1  0.09909200  0.29903300  0.39812500  1.0\n  O  O35  1  0.14953900  0.45093400  0.10326400  1.0\n  O  O36  1  0.19656900  0.59913000  0.79569900  1.0\n  O  O37  1  0.80343100  0.40087000  0.20430100  1.0\n  O  O38  1  0.85046100  0.54906600  0.89673600  1.0\n", "composition": {"O": 19.0, "Sc": 20.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc20O19", "identifiers": {"materials_project_id": "mp-684697"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.44234639437391, "energy_above_hull": 0.06033612150640799, "formation_energy_per_atom": -3.162139099615384, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0054422, "volume": 449.7186249219648}, "record_id": "mp-684697", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.382389611393698, "alpha": 106.5895448038366, "b": 8.382389611393698, "beta": 106.5895448038366, "c": 8.382389611393698, "gamma": 115.40240302266739, "matrix": [[-5.01014, 5.01014, 4.479001], [5.01014, -5.01014, 4.479001], [5.01014, 5.01014, -4.479001]], "pbc": [true, true, true], "volume": 449.7186249219648}, "properties": {}, "sites": [{"abc": [0.045558, 0.648974, 0.196283], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.00660394786, -2.03979332862, 2.2316577692490003]}, {"abc": [0.399322, 0.700072, 0.099395], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.0047824703000003, -1.0088167397000003, 4.478996520999001]}, {"abc": [0.101002, 0.800985, 0.901987], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [8.026093975799999, 1.0120683205600005, -8.881784197001252e-16]}, {"abc": [0.749628, 0.749628, 0.0], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 6.715169123256]}, {"abc": [0.800985, 0.898998, 0.699983], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.99807167944, 3.0159539758, 4.479001]}, {"abc": [0.452692, 0.849275, 0.803717], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [6.013671042, 2.0397983387599994, 2.2316622482499993]}, {"abc": [0.5, 0.0, 0.5], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 5.01014, 0.0]}, {"abc": [0.150725, 0.954442, 0.603416], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [7.04993332862, -1.0035360521400007, 2.247343230751001]}, {"abc": [0.199015, 0.101002, 0.300017], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.01206832056, 1.9941860241999998, 0.0]}, {"abc": [0.849275, 0.045558, 0.396584], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-2.03979332862, 6.013676052139999, 2.2316577692490007]}, {"abc": [0.898998, 0.199015, 0.098013], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-3.0159539757999996, 3.9980716794399997, 4.479001000000001]}, {"abc": [0.547308, 0.150725, 0.196283], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-1.003531042, 2.97034166124, 2.2473387517499996]}, {"abc": [0.600678, 0.299928, 0.900605], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.0053575296999995, 6.0189567397, 4.479001000312621e-06]}, {"abc": [0.250372, 0.250372, 0.0], "label": "Sc", "properties": {"magmom": -0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 2.242832876744]}, {"abc": [0.299928, 0.399322, 0.69925], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.00131825016, 3.00536253984, 0.0]}, {"abc": [0.954442, 0.351026, 0.803717], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.0035360521399994, 7.04993332862, 2.2473432307510004]}, {"abc": [0.0, 0.5, 0.5], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [5.01014, 0.0, 0.0]}, {"abc": [0.648974, 0.452692, 0.603416], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.0397983387599994, 4.00659893772, 2.2316622482500006]}, {"abc": [0.700072, 0.600678, 0.30075], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.0088217498399998, 2.0047774601600006, 4.479001]}, {"abc": [0.351026, 0.547308, 0.396584], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.97034166124, 1.0035410622799998, 2.24733875175]}, {"abc": [0.900908, 0.700967, 0.601875], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0137456107599996, 4.017210414240001, 4.479001]}, {"abc": [0.549066, 0.65233, 0.698605], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.01747595166, 2.9827417577400004, 2.2520013917909996]}, {"abc": [0.59913, 0.803431, 0.402561], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0404635806799996, 0.9933103564000008, 4.479001]}, {"abc": [0.25, 0.75, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.01014, 0.0, 2.2395005]}, {"abc": [0.299033, 0.900908, 0.199941], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.017210414240001, -2.0137456107600005, 4.479001]}, {"abc": [0.953725, 0.850461, 0.301395], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.99266404834, 2.0273982422600003, 6.731002391791]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.65233, 0.953725, 0.103264], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0273982422600003, -0.9926640483400002, 6.731002391791001]}, {"abc": [0.700967, 0.099092, 0.800059], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9929295857599998, 7.02388561076, 0.0]}, {"abc": [0.34767, 0.046275, 0.896736], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9827417577399995, 6.00280404834, -2.2520013917910005]}, {"abc": [0.046275, 0.149539, 0.698605], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.01747595166, 2.98274175774, -2.252001391791]}, {"abc": [0.75, 0.25, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.01014, 2.2395005]}, {"abc": [0.40087, 0.196569, 0.597439], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9696764193200003, 4.0168296435999995, 0.0]}, {"abc": [0.450934, 0.34767, 0.301395], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9926640483400002, 2.0273982422600003, 2.2269996082090002]}, {"abc": [0.099092, 0.299033, 0.398125], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.99639438924, 0.99292958576, 0.0]}, {"abc": [0.149539, 0.450934, 0.103264], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0273982422599994, -0.9926640483399998, 2.2269996082090007]}, {"abc": [0.196569, 0.59913, 0.795699], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.0034503564, 1.9696764193199998, 0.0]}, {"abc": [0.803431, 0.40087, 0.204301], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9933103563999996, 3.04046358068, 4.479001]}, {"abc": [0.850461, 0.549066, 0.896736], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.98274175774, 6.00280404834, 2.2520013917910005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4", "number": 87, "point_group": "4/m", "symbol": "I4/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.54160167\n_cell_length_b   8.54160207\n_cell_length_c   8.54160167\n_cell_angle_alpha   109.47122206\n_cell_angle_beta   109.47122300\n_cell_angle_gamma   109.47121730\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc2O3\n_chemical_formula_sum   'Sc16 O24'\n_cell_volume   479.72910892\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  Sc  Sc0  1  0.50000000  0.50000000  0.50000000  1.0\n  Sc  Sc1  1  0.00000000  -0.00000000  0.50000000  1.0\n  Sc  Sc2  1  0.50000000  -0.00000000  -0.00000000  1.0\n  Sc  Sc3  1  0.00000000  0.50000000  -0.00000000  1.0\n  Sc  Sc4  1  0.25000000  0.21415440  0.96415440  1.0\n  Sc  Sc5  1  0.28584560  0.53584560  0.75000000  1.0\n  Sc  Sc6  1  0.53584560  0.75000000  0.28584560  1.0\n  Sc  Sc7  1  0.21415440  0.96415440  0.25000000  1.0\n  Sc  Sc8  1  0.96415440  0.25000000  0.21415440  1.0\n  Sc  Sc9  1  0.75000000  0.28584560  0.53584560  1.0\n  Sc  Sc10  1  0.75000000  0.78584560  0.03584560  1.0\n  Sc  Sc11  1  0.71415440  0.46415440  0.25000000  1.0\n  Sc  Sc12  1  0.46415440  0.25000000  0.71415440  1.0\n  Sc  Sc13  1  0.78584560  0.03584560  0.75000000  1.0\n  Sc  Sc14  1  0.03584560  0.75000000  0.78584560  1.0\n  Sc  Sc15  1  0.25000000  0.71415440  0.46415440  1.0\n  O  O16  1  0.53570214  0.77272420  0.54615538  1.0\n  O  O17  1  0.98954676  0.95384462  0.72656882  1.0\n  O  O18  1  0.26297694  0.77343118  0.72727580  1.0\n  O  O19  1  0.51045324  0.23702306  0.96429786  1.0\n  O  O20  1  0.95384462  0.72656882  0.98954676  1.0\n  O  O21  1  0.72727580  0.26297694  0.77343118  1.0\n  O  O22  1  0.23702306  0.96429786  0.51045324  1.0\n  O  O23  1  0.54615538  0.53570214  0.77272420  1.0\n  O  O24  1  0.77272420  0.54615538  0.53570214  1.0\n  O  O25  1  0.72656882  0.98954676  0.95384462  1.0\n  O  O26  1  0.77343118  0.72727580  0.26297694  1.0\n  O  O27  1  0.96429786  0.51045324  0.23702306  1.0\n  O  O28  1  0.46429786  0.22727580  0.45384462  1.0\n  O  O29  1  0.01045324  0.04615538  0.27343118  1.0\n  O  O30  1  0.73702306  0.22656882  0.27272420  1.0\n  O  O31  1  0.48954676  0.76297694  0.03570214  1.0\n  O  O32  1  0.04615538  0.27343118  0.01045324  1.0\n  O  O33  1  0.27272420  0.73702306  0.22656882  1.0\n  O  O34  1  0.76297694  0.03570214  0.48954676  1.0\n  O  O35  1  0.45384462  0.46429786  0.22727580  1.0\n  O  O36  1  0.22727580  0.45384462  0.46429786  1.0\n  O  O37  1  0.27343118  0.01045324  0.04615538  1.0\n  O  O38  1  0.22656882  0.27272420  0.73702306  1.0\n  O  O39  1  0.03570214  0.48954676  0.76297694  1.0\n", "composition": {"O": 24.0, "Sc": 16.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-216"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.814, "density": 3.8189049376387185, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.9687326407499994, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 479.72910891946253}, "record_id": "mp-216", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.54160167356635, "alpha": 109.47122205517913, "b": 8.541602070953498, "beta": 109.4712229976158, "c": 8.54160167, "gamma": 109.47121729538983, "matrix": [[8.05309917, 0.0, -2.84720089], [-4.02654958, 6.97418895, -2.84720089], [-0.0, -0.0, 8.54160167]], "pbc": [true, true, true], "volume": 479.72910891946253}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.0132747949999996, 3.487094475, 1.4235999450000003]}, {"abc": [0.0, -0.0, 0.5], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 4.270800835]}, {"abc": [0.5, -0.0, -0.0], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.026549585, 0.0, -1.423600445]}, {"abc": [0.0, 0.5, -0.0], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-2.01327479, 3.487094475, -1.423600445]}, {"abc": [0.25, 0.2141544, 0.9641544], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.1509714831248479, 1.49355325007388, 6.913882012400432]}, {"abc": [0.2858456, 0.5358456, 0.75], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.1443340884833031, 3.7370884624261205, 4.066681336554833]}, {"abc": [0.5358456, 0.75, 0.2858456], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.2953055716081519, 5.230641712500001, -1.2194814824004325]}, {"abc": [0.2141544, 0.9641544, 0.25], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-2.157608873483304, 6.72419496257388, -1.2194814465548318]}, {"abc": [0.9641544, 0.25, 0.2141544], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [6.757793603391847, 1.7435472375, -1.6277199075995679]}, {"abc": [0.75, 0.2858456, 0.5358456], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.888852896875152, 1.99354122492612, 1.6277191575995684]}, {"abc": [0.75, 0.7858456, 0.0358456], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.8755781068751514, 5.48063569992612, -4.066682122400431]}, {"abc": [0.7141544, 0.4641544, 0.25], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.8822155015166953, 3.2371004875738802, -1.2194814465548318]}, {"abc": [0.4641544, 0.25, 0.7141544], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.7312440183918483, 1.7435472375, 4.066681372400431]}, {"abc": [0.7858456, 0.0358456, 0.75], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [6.184158463483303, 0.24999398742612, 4.066681336554833]}, {"abc": [0.0358456, 0.75, 0.7858456], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-2.731244013391848, 5.230641712500001, 4.4749197975995685]}, {"abc": [0.25, 0.7141544, 0.4641544], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-0.8623033068751522, 4.98064772507388, 1.2194807324004326]}, {"abc": [0.53570214, 0.7727242, 0.54615538], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2026501560353875, 5.38912457703759, 0.9396890661400423]}, {"abc": [0.98954676, 0.95384462, 0.72656882], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.128215537585929, 6.652292608820949, 0.6728357795276017]}, {"abc": [0.26297694, 0.77343118, 0.7272758], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9964796157447648, 5.394055189141461, 3.2612380661633593]}, {"abc": [0.51045324, 0.23702306, 0.96429786], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1563454606744954, 1.6530436059471871, 6.108433024739519]}, {"abc": [0.95384462, 0.72656882, 0.98954676], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.755839940618869, 5.067228235858539, 3.6678396158231283]}, {"abc": [0.7272758, 0.26297694, 0.77343118], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.797934454034401, 1.834050869052813, 3.786892576065132]}, {"abc": [0.23702306, 0.96429786, 0.51045324], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.9740229354210388, 6.725195479720647, 0.939686254641293]}, {"abc": [0.54615538, 0.53570214, 0.7727242], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2412122105469328, 3.7360879452793534, 3.5200366233722216]}, {"abc": [0.7727242, 0.54615538, 0.53570214], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0237028977051725, 3.808990816179051, 0.820639179667749]}, {"abc": [0.72656882, 0.98954676, 0.95384462], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8666716704215176, 6.901286079100302, 3.26123499239365]}, {"abc": [0.77343118, 0.7272758, 0.26297694], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3001059266759563, 5.0721588479624105, -2.0265699792097225]}, {"abc": [0.96429786, 0.51045324, 0.23702306], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.710221016867136, 3.5599973458996983, -2.1743560793239682]}, {"abc": [0.46429786, 0.2272758, 0.45384462], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8238994339646117, 1.58506437296241, 1.9075108238599583]}, {"abc": [0.01045324, 0.04615538, 0.27343118], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.10166594758592962, 0.321896341179051, 2.174364110472399]}, {"abc": [0.73702306, 0.22656882, 0.2727242], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.023029205744764, 1.580133760858539, -0.4140381761633587]}, {"abc": [0.48954676, 0.76297694, 0.03570214], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8702041293255034, 5.321145344052813, -3.2612331347395194]}, {"abc": [0.04615538, 0.27343118, 0.01045324], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7292903506188699, 1.906960714141461, -0.8206397258231275]}, {"abc": [0.2727242, 0.73702306, 0.22656882], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7713848640344008, 5.140138080947187, -0.9396926860651318]}, {"abc": [0.76297694, 0.03570214, 0.48954676], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.000572525421039, 0.248993470279353, 1.9075136353587085]}, {"abc": [0.45384462, 0.46429786, 0.2272758], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7853373794530658, 3.2381010047206473, -0.6728367333722207]}, {"abc": [0.2272758, 0.45384462, 0.46429786], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0028466922948262585, 3.165198133820949, 2.0265607103322525]}, {"abc": [0.27343118, 0.01045324, 0.04615538], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.159877919578481, 0.072902870899698, -0.4140351023936491]}, {"abc": [0.22656882, 0.2727242, 0.73702306], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7264436633240432, 1.9020301020375903, 4.873769869209722]}, {"abc": [0.03570214, 0.48954676, 0.76297694], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.683671426867137, 3.4141916041003024, 5.021555969323969]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 2b 2c 3", "number": 206, "point_group": "m-3", "symbol": "Ia-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.38968001\n_cell_length_b   3.38968001\n_cell_length_c   5.66601500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000016\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc2O3\n_chemical_formula_sum   'Sc2 O3'\n_cell_volume   56.38008871\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  Sc  Sc0  1  0.66666700  0.33333300  0.75116700  1.0\n  Sc  Sc1  1  0.33333300  0.66666700  0.24883300  1.0\n  O  O2  1  0.66666700  0.33333300  0.35203900  1.0\n  O  O3  1  0.33333300  0.66666700  0.64796100  1.0\n  O  O4  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"O": 3.0, "Sc": 2.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-13060"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3909, "density": 4.061806004686878, "energy_above_hull": 0.13188977374999844, "formation_energy_per_atom": -3.836842867, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005538, "volume": 56.38008870523313}, "record_id": "mp-13060", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.389680008054005, "alpha": 90.0, "b": 3.389680008054005, "beta": 90.0, "c": 5.666015, "gamma": 120.00000015719736, "matrix": [[1.69484, -2.935549, 0.0], [1.69484, 2.935549, 0.0], [0.0, 0.0, 5.666015]], "pbc": [true, true, true], "volume": 56.38008870523313}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.751167], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.69484, -0.978518290366, 4.256123489505]}, {"abc": [0.333333, 0.666667, 0.248833], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.69484, 0.978518290366, 1.4098915104949998]}, {"abc": [0.666667, 0.333333, 0.352039], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.69484, -0.978518290366, 1.9946582545849998]}, {"abc": [0.333333, 0.666667, 0.647961], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.69484, 0.978518290366, 3.671356745415]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.20141516\n_cell_length_b   6.82539606\n_cell_length_c   8.01626019\n_cell_angle_alpha   100.25734890\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   103.56346566\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc2O3\n_chemical_formula_sum   'Sc6 O9'\n_cell_volume   167.39640148\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  Sc  Sc0  1  0.96869779  0.93739659  0.18410588  1.0\n  Sc  Sc1  1  0.63593659  0.27187119  0.48633349  1.0\n  Sc  Sc2  1  0.30846107  0.61692213  0.86343612  1.0\n  Sc  Sc3  1  0.03130221  0.06260341  0.81589412  1.0\n  Sc  Sc4  1  0.36406341  0.72812881  0.51366651  1.0\n  Sc  Sc5  1  0.69153893  0.38307787  0.13656388  1.0\n  O  O6  1  0.17373948  0.34747896  0.96505185  1.0\n  O  O7  1  0.82626052  0.65252104  0.03494815  1.0\n  O  O8  1  0.20954599  0.41909298  0.62155380  1.0\n  O  O9  1  0.87414055  0.74828010  0.72038971  1.0\n  O  O10  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O11  1  0.79045401  0.58090702  0.37844620  1.0\n  O  O12  1  0.46694680  0.93389360  0.34170961  1.0\n  O  O13  1  0.12585945  0.25171990  0.27961029  1.0\n  O  O14  1  0.53305320  0.06610640  0.65829039  1.0\n", "composition": {"O": 9.0, "Sc": 6.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-558748"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4806, "density": 4.104120175110213, "energy_above_hull": 0.06585842708333267, "formation_energy_per_atom": -3.9028742136666663, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 167.39640147711683}, "record_id": "mp-558748", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.20141516, "alpha": 100.25734889910636, "b": 6.825396056257317, "beta": 90.0, "c": 8.016260186196078, "gamma": 103.56346566259204, "matrix": [[3.20141516, -0.0, -0.0], [-1.60070758, 6.52238652, -1.21747306], [-0.0, 0.00255193, 8.01625978]], "pbc": [true, true, true], "volume": 167.39640147711683}, "properties": {}, "sites": [{"abc": [0.96869779, 0.93739659, 0.18410588], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.6007059632853444, 6.114532707828316, 0.334585466244641]}, {"abc": [0.63593659, 0.27187119, 0.48633349], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.600710765408084, 1.7744900738554945, 3.567579745938891]}, {"abc": [0.30846107, 0.61692213, 0.86343612], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.6007075887003452e-08, 4.026008013139399, 6.170442167962436]}, {"abc": [0.03130221, 0.06260341, 0.81589412], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.616714655802709e-06, 0.4104057421716848, 6.464201253755359]}, {"abc": [0.36406341, 0.72812881, 0.51366651], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-3.185408084194208e-06, 4.750448376144505, 3.231206974061109]}, {"abc": [0.69153893, 0.38307787, 0.13656388], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.6007075639929242, 2.4989304368606007, 0.6283445520375642]}, {"abc": [0.17373948, 0.34747896, 0.96505185], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.26885482945519, 7.313060058052776]}, {"abc": [0.82626052, 0.65252104, 0.03494815], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60070758, 4.2560836205448105, -0.5142733380527755]}, {"abc": [0.20954599, 0.41909298, 0.6215538], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6007075800406056e-06, 2.7350725651674637, 4.472302315261046]}, {"abc": [0.87414055, 0.7482801, 0.72038971], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60070918070758, 4.882410421536893, 4.863820195114757]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60070758, 0.0, 0.0]}, {"abc": [0.79045401, 0.58090702, 0.3784462], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60070918070758, 3.7898658848325373, 2.326484404738955]}, {"abc": [0.4669468, 0.9338936, 0.34170961], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.09208704675932, 1.6022427041760698]}, {"abc": [0.12585945, 0.2517199, 0.27961029], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6007075799295833e-06, 1.6425280284631079, 1.9349665248852421]}, {"abc": [0.5330532, 0.0661064, 0.65829039], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60070758, 0.43285140324068067, 5.196544015823931]}], "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_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.40016156\n_cell_length_b   5.81557763\n_cell_length_c   5.40016255\n_cell_angle_alpha   117.66390997\n_cell_angle_beta   60.00000145\n_cell_angle_gamma   117.66391509\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc2O3\n_chemical_formula_sum   'Sc4 O6'\n_cell_volume   123.98123691\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  Sc  Sc0  1  -0.00000000  0.00000000  -0.00000000  1.0\n  Sc  Sc1  1  0.29992873  0.89978418  0.29992873  1.0\n  Sc  Sc2  1  0.50000000  0.50000000  0.50000000  1.0\n  Sc  Sc3  1  0.70007127  0.10021582  0.70007127  1.0\n  O  O4  1  0.28723661  0.78239198  0.61122475  1.0\n  O  O5  1  0.38877525  0.21760802  0.11607038  1.0\n  O  O6  1  0.11607038  0.21760802  0.71276339  1.0\n  O  O7  1  0.88392962  0.78239198  0.28723661  1.0\n  O  O8  1  0.61122475  0.78239198  0.88392962  1.0\n  O  O9  1  0.71276339  0.21760802  0.38877525  1.0\n", "composition": {"O": 6.0, "Sc": 4.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-754455"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.0534, "density": 3.6941877424062355, "energy_above_hull": 0.09726974075000072, "formation_energy_per_atom": -3.8714628999999987, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 123.9812369138179}, "record_id": "mp-754455", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.400161560000092, "alpha": 117.66390997152072, "b": 5.815577633784551, "beta": 60.00000144935034, "c": 5.400162548653131, "gamma": 117.66391509473027, "matrix": [[5.40016156, -1e-06, -0.0], [-2.70008129, 1.55889284, 4.90921148], [2.70008029, -4.67667852, -0.0]], "pbc": [true, true, true], "volume": 123.9812369138179}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.29992873, 0.89978418, 0.29992873], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.821307357794069e-06, -3.433303338518101e-06, 4.417230825978386]}, {"abc": [0.5, 0.5, 0.5], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.70008028, -1.55889334, 2.45460574]}, {"abc": [0.70007127, 0.10021582, 0.70007127], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [5.400155738692642, -3.117783246696662, 0.49198065402161356]}, {"abc": [0.28723661, 0.78239198, 0.61122475], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0889580535378345, -1.638836690758557, 3.84092769007593]}, {"abc": [0.38877525, 0.21760802, 0.11607038], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8252891624642544, -0.2035966574249108, 1.0682837899240696]}, {"abc": [0.11607038, 0.21760802, 0.71276339], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.96375784174723, -2.994137767621186, 1.0682837899240696]}, {"abc": [0.88392962, 0.78239198, 0.28723661], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4364027182527694, -0.12364891237881426, 3.84092769007593]}, {"abc": [0.61122475, 0.78239198, 0.88392962], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.574871397535745, -2.914190022575089, 3.84092769007593]}, {"abc": [0.71276339, 0.21760802, 0.38877525], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.311202506462165, -1.4789499892414433, 1.0682837899240696]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.34815669\n_cell_length_b   5.66639085\n_cell_length_c   5.34815563\n_cell_angle_alpha   118.15894236\n_cell_angle_beta   59.99999967\n_cell_angle_gamma   118.15893909\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sc2O3\n_chemical_formula_sum   'Sc4 O6'\n_cell_volume   117.69023565\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  Sc  Sc0  1  0.14416132  0.43248295  0.14416132  1.0\n  Sc  Sc1  1  0.35583868  0.06751705  0.35583868  1.0\n  Sc  Sc2  1  0.64416132  0.93248295  0.64416132  1.0\n  Sc  Sc3  1  0.85583868  0.56751705  0.85583868  1.0\n  O  O4  1  0.25000000  0.75000000  0.54911463  1.0\n  O  O5  1  0.04911463  0.25000000  0.75000000  1.0\n  O  O6  1  0.45088537  0.25000000  0.04911463  1.0\n  O  O7  1  0.54911463  0.75000000  0.95088537  1.0\n  O  O8  1  0.95088537  0.75000000  0.25000000  1.0\n  O  O9  1  0.75000000  0.25000000  0.45088537  1.0\n", "composition": {"O": 6.0, "Sc": 4.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-755313"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.128, "density": 3.891656458729919, "energy_above_hull": 0.03639289474999963, "formation_energy_per_atom": -3.9323397459999994, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 117.69023564964562}, "record_id": "mp-755313", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.34815669, "alpha": 118.1589423594301, "b": 5.66639085351137, "beta": 59.999999666423356, "c": 5.348155626069101, "gamma": 118.15893908550005, "matrix": [[5.34815669, 0.0, 0.0], [-2.67407784, 1.54387988, 4.75118174], [2.67407784, -4.63163862, -0.0]], "pbc": [true, true, true], "volume": 117.69023564964562}, "properties": {}, "sites": [{"abc": [0.14416132, 0.43248295, 0.14416132], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.846421551905287e-06, -1.4122741325284238e-06, 2.054805094901333]}, {"abc": [0.35583868, 0.06751705, 0.35583868], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.6740754985784485, -1.5438779577258677, 0.32078577509866696]}, {"abc": [0.64416132, 0.93248295, 0.64416132], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.6740811914215517, -1.5438807822741325, 4.430395964901333]}, {"abc": [0.85583868, 0.56751705, 0.85583868], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [5.348153843578448, -3.087757327725868, 2.696376645098667]}, {"abc": [0.25, 0.75, 0.54911463], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.799856056202799, -1.3853906171150112, 3.563386305]}, {"abc": [0.04911463, 0.25, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5997116570113747, -3.087758995, 1.187795435]}, {"abc": [0.45088537, 0.25, 0.04911463], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8742224916914243, 0.15848875288498937, 1.187795435]}, {"abc": [0.54911463, 0.75, 0.95088537], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.473934198308575, -3.24624749288499, 3.563386305]}, {"abc": [0.95088537, 0.75, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7484450329886245, 2.5499999978251253e-07, 3.563386305]}, {"abc": [0.75, 0.25, 0.45088537], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.548300633797201, -1.7023681228849896, 1.187795435]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sc2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.45787100\n_cell_length_b   9.33456800\n_cell_length_c   9.94101700\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   Sc2O3\n_chemical_formula_sum   'Sc16 O24'\n_cell_volume   506.46368073\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  Sc  Sc0  1  0.18037500  0.16217300  0.87045700  1.0\n  Sc  Sc1  1  0.17676900  0.85332200  0.05824300  1.0\n  Sc  Sc2  1  0.17059700  0.52992900  0.86046000  1.0\n  Sc  Sc3  1  0.18501200  0.84457000  0.64658100  1.0\n  Sc  Sc4  1  0.32323100  0.35332200  0.55824300  1.0\n  Sc  Sc5  1  0.32940300  0.02992900  0.36046000  1.0\n  Sc  Sc6  1  0.31498800  0.34457000  0.14658100  1.0\n  Sc  Sc7  1  0.31962500  0.66217300  0.37045700  1.0\n  Sc  Sc8  1  0.68501200  0.65543000  0.64658100  1.0\n  Sc  Sc9  1  0.67059700  0.97007100  0.86046000  1.0\n  Sc  Sc10  1  0.68037500  0.33782700  0.87045700  1.0\n  Sc  Sc11  1  0.67676900  0.64667800  0.05824300  1.0\n  Sc  Sc12  1  0.82323100  0.14667800  0.55824300  1.0\n  Sc  Sc13  1  0.81498800  0.15543000  0.14658100  1.0\n  Sc  Sc14  1  0.82940300  0.47007100  0.36046000  1.0\n  Sc  Sc15  1  0.81962500  0.83782700  0.37045700  1.0\n  O  O16  1  0.96960100  0.01749900  0.99403400  1.0\n  O  O17  1  0.00858200  0.32472400  0.99046600  1.0\n  O  O18  1  0.03039900  0.98250100  0.49403400  1.0\n  O  O19  1  0.02256500  0.67169000  0.00207200  1.0\n  O  O20  1  0.97743500  0.32831000  0.50207200  1.0\n  O  O21  1  0.99141800  0.67527600  0.49046600  1.0\n  O  O22  1  0.15853900  0.16582200  0.23362000  1.0\n  O  O23  1  0.16561800  0.49320800  0.27124200  1.0\n  O  O24  1  0.16230900  0.83841500  0.26032800  1.0\n  O  O25  1  0.33769100  0.33841500  0.76032800  1.0\n  O  O26  1  0.33438200  0.99320800  0.77124200  1.0\n  O  O27  1  0.34146100  0.66582200  0.73362000  1.0\n  O  O28  1  0.50858200  0.17527600  0.99046600  1.0\n  O  O29  1  0.47743500  0.17169000  0.50207200  1.0\n  O  O30  1  0.52256500  0.82831000  0.00207200  1.0\n  O  O31  1  0.49141800  0.82472400  0.49046600  1.0\n  O  O32  1  0.53039900  0.51749900  0.49403400  1.0\n  O  O33  1  0.46960100  0.48250100  0.99403400  1.0\n  O  O34  1  0.66230900  0.66158500  0.26032800  1.0\n  O  O35  1  0.66561800  0.00679200  0.27124200  1.0\n  O  O36  1  0.65853900  0.33417800  0.23362000  1.0\n  O  O37  1  0.83769100  0.16158500  0.76032800  1.0\n  O  O38  1  0.83438200  0.50679200  0.77124200  1.0\n  O  O39  1  0.84146100  0.83417800  0.73362000  1.0\n", "composition": {"O": 24.0, "Sc": 16.0}, "description": "", "elements": ["O", "Sc"], "formula": "Sc2O3", "identifiers": {"materials_project_id": "mp-775837"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.1645, "density": 3.6173173565581105, "energy_above_hull": 0.08177998074999948, "formation_energy_per_atom": -3.88695266, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0027676, "volume": 506.46368073293684}, "record_id": "mp-775837", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.457871, "alpha": 90.0, "b": 9.334568, "beta": 90.0, "c": 9.941017, "gamma": 90.0, "matrix": [[5.457871, 0.0, 0.0], [0.0, 9.334568, 0.0], [0.0, 0.0, 9.941017]], "pbc": [true, true, true], "volume": 506.46368073293684}, "properties": {}, "sites": [{"abc": [0.180375, 0.162173, 0.870457], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.9844634816250001, 1.5138148962640003, 8.653227834769]}, {"abc": [0.176769, 0.853322, 0.058243], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.9647823987990001, 7.965392234896001, 0.5789946531310001]}, {"abc": [0.170597, 0.529929, 0.86046], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.931096418987, 4.946658285672, 8.55384748782]}, {"abc": [0.185012, 0.84457, 0.646581], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.009771629452, 7.883696095760001, 6.4276727128769995]}, {"abc": [0.323231, 0.353322, 0.558243], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.7641531012009999, 3.2981082348960005, 5.549503153131001]}, {"abc": [0.329403, 0.029929, 0.36046], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.797839081013, 0.279374285672, 3.5833389878200004]}, {"abc": [0.314988, 0.34457, 0.146581], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.719163870548, 3.21641209576, 1.457164212877]}, {"abc": [0.319625, 0.662173, 0.370457], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.744472018375, 6.181098896264, 3.682719334769]}, {"abc": [0.685012, 0.65543, 0.646581], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.7387071294519996, 6.11815590424, 6.4276727128769995]}, {"abc": [0.670597, 0.970071, 0.86046], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.660031918987, 9.055193714328, 8.55384748782]}, {"abc": [0.680375, 0.337827, 0.870457], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.7133989816249997, 3.153469103736, 8.653227834769]}, {"abc": [0.676769, 0.646678, 0.058243], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [3.6937178987989996, 6.036459765104, 0.5789946531310001]}, {"abc": [0.823231, 0.146678, 0.558243], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.493088601201, 1.3691757651040002, 5.549503153131001]}, {"abc": [0.814988, 0.15543, 0.146581], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.448099370548, 1.4508719042400002, 1.457164212877]}, {"abc": [0.829403, 0.470071, 0.36046], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.526774581013, 4.387909714328001, 3.5833389878200004]}, {"abc": [0.819625, 0.837827, 0.370457], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [4.473407518375001, 7.820753103736001, 3.682719334769]}, {"abc": [0.969601, 0.017499, 0.994034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.291957179471, 0.16334560543200002, 9.881708892578]}, {"abc": [0.008582, 0.324724, 0.990466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.046839448921999996, 3.0311582592320003, 9.846239343922]}, {"abc": [0.030399, 0.982501, 0.494034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.165913820529, 9.171222394568, 4.911200392578]}, {"abc": [0.022565, 0.67169, 0.002072], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.123156859115, 6.2699359799200005, 0.020597787224000002]}, {"abc": [0.977435, 0.32831, 0.502072], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3347141408850005, 3.0646320200800004, 4.9911062872239995]}, {"abc": [0.991418, 0.675276, 0.490466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.411031551078, 6.303409740768, 4.875730843922001]}, {"abc": [0.158539, 0.165822, 0.23362], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8652854104690001, 1.547876734896, 2.32242039154]}, {"abc": [0.165618, 0.493208, 0.271242], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9039216792779999, 4.603883614144, 2.696421333114]}, {"abc": [0.162309, 0.838415, 0.260328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8858615841390001, 7.826241829720001, 2.587925073576]}, {"abc": [0.337691, 0.338415, 0.760328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8430739158610001, 3.1589578297200003, 7.558433573576]}, {"abc": [0.334382, 0.993208, 0.771242], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8250138207220001, 9.271167614144, 7.666929833114001]}, {"abc": [0.341461, 0.665822, 0.73362], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.863650089531, 6.215160734896001, 7.292928891540001]}, {"abc": [0.508582, 0.175276, 0.990466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.775774948922, 1.636125740768, 9.846239343922]}, {"abc": [0.477435, 0.17169, 0.502072], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.605778640885, 1.6026519799200003, 4.9911062872239995]}, {"abc": [0.522565, 0.82831, 0.002072], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.852092359115, 7.731916020080001, 0.020597787224000002]}, {"abc": [0.491418, 0.824724, 0.490466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.682096051078, 7.698442259232001, 4.875730843922001]}, {"abc": [0.530399, 0.517499, 0.494034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8948493205289996, 4.830629605432001, 4.911200392578]}, {"abc": [0.469601, 0.482501, 0.994034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.563021679471, 4.503938394568, 9.881708892578]}, {"abc": [0.662309, 0.661585, 0.260328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.614797084139, 6.175610170280001, 2.587925073576]}, {"abc": [0.665618, 0.006792, 0.271242], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.632857179278, 0.06340038585600001, 2.696421333114]}, {"abc": [0.658539, 0.334178, 0.23362], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5942209104689997, 3.119407265104, 2.32242039154]}, {"abc": [0.837691, 0.161585, 0.760328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.572009415860999, 1.5083261702800002, 7.558433573576]}, {"abc": [0.834382, 0.506792, 0.771242], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.553949320721999, 4.730684385856001, 7.666929833114001]}, {"abc": [0.841461, 0.834178, 0.73362], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.592585589531, 7.786691265104, 7.292928891540001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2n", "number": 33, "point_group": "mm2", "symbol": "Pna2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ScO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.15143684\n_cell_length_b   3.15143684\n_cell_length_c   3.15143684\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   ScO\n_chemical_formula_sum   'Sc1 O1'\n_cell_volume   22.13149872\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  Sc  Sc0  1  -0.00000000  0.00000000  -0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"O": 1.0, "Sc": 1.0}, "description": "", "elements": ["O", "Sc"], "formula": "ScO", "identifiers": {"materials_project_id": "mp-644481"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.573512093106743, "energy_above_hull": 0.06678746562499782, "formation_energy_per_atom": -3.2404897350000006, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 22.13149871993696}, "record_id": "mp-644481", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1514368399362125, "alpha": 60.00000000000001, "b": 3.1514368399362125, "beta": 60.00000000000001, "c": 3.1514368399362125, "gamma": 60.00000000000001, "matrix": [[2.22840236, 2.22840236, -0.0], [0.0, 2.22840236, 2.22840236], [2.22840236, -0.0, 2.22840236]], "pbc": [true, true, true], "volume": 22.13149871993696}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Sc", "properties": {}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.22840236, 2.22840236, 2.22840236]}], "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_ScO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.35999200\n_cell_length_b   3.97069300\n_cell_length_c   6.04886335\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   106.12521613\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ScO2\n_chemical_formula_sum   'Sc2 O4'\n_cell_volume   77.52587645\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  Sc  Sc0  1  0.33642900  0.25000000  0.67285800  1.0\n  Sc  Sc1  1  0.66357100  0.75000000  0.32714200  1.0\n  O  O2  1  0.71569700  0.25000000  0.43139400  1.0\n  O  O3  1  0.28430300  0.75000000  0.56860600  1.0\n  O  O4  1  0.94770300  0.25000000  0.89540600  1.0\n  O  O5  1  0.05229700  0.75000000  0.10459400  1.0\n", "composition": {"O": 4.0, "Sc": 2.0}, "description": "", "elements": ["O", "Sc"], "formula": "ScO2", "identifiers": {"materials_project_id": "mp-1179108"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2966104134697733, "energy_above_hull": 0.32821247562499956, "formation_energy_per_atom": -2.9790647249999993, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 2.001174, "volume": 77.52587645258822}, "record_id": "mp-1179108", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.359992, "alpha": 90.0, "b": 3.970693, "beta": 106.12521612517718, "c": 6.048863347746004, "gamma": 90.0, "matrix": [[-3.359992, 0.0, 0.0], [0.0, 0.0, -3.970693], [1.679996, -5.810883, 0.0]], "pbc": [true, true, true], "volume": 77.52587645258822}, "properties": {}, "sites": [{"abc": [0.336429, 0.25, 0.672858], "label": "Sc", "properties": {"magmom": 0.001}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, -3.9098991136139993, -0.99267325]}, {"abc": [0.663571, 0.75, 0.327142], "label": "Sc", "properties": {"magmom": 0.001}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [-1.679996, -1.9009838863859998, -2.9780197499999996]}, {"abc": [0.715697, 0.25, 0.431394], "label": "O", "properties": {"magmom": -0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.679996, -2.506780060902, -0.99267325]}, {"abc": [0.284303, 0.75, 0.568606], "label": "O", "properties": {"magmom": -0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, -3.3041029390979992, -2.9780197499999996]}, {"abc": [0.947703, 0.25, 0.895406], "label": "O", "properties": {"magmom": -0.754}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6799959999999998, -5.203099503498, -0.99267325]}, {"abc": [0.052297, 0.75, 0.104594], "label": "O", "properties": {"magmom": -0.754}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, -0.607783496502, -2.9780197499999996]}], "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_ScO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.24683700\n_cell_length_b   5.28227700\n_cell_length_c   10.29427700\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   ScO2\n_chemical_formula_sum   'Sc4 O8'\n_cell_volume   176.55397839\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  Sc  Sc0  1  0.25000000  0.39473500  0.34012900  1.0\n  Sc  Sc1  1  0.25000000  0.10526500  0.84012900  1.0\n  Sc  Sc2  1  0.75000000  0.60526500  0.65987100  1.0\n  Sc  Sc3  1  0.75000000  0.89473500  0.15987100  1.0\n  O  O4  1  0.25000000  0.80949500  0.71545600  1.0\n  O  O5  1  0.25000000  0.69050500  0.21545600  1.0\n  O  O6  1  0.75000000  0.19050500  0.28454400  1.0\n  O  O7  1  0.75000000  0.30949500  0.78454400  1.0\n  O  O8  1  0.25000000  0.38253500  0.54702700  1.0\n  O  O9  1  0.25000000  0.11746500  0.04702700  1.0\n  O  O10  1  0.75000000  0.61746500  0.45297300  1.0\n  O  O11  1  0.75000000  0.88253500  0.95297300  1.0\n", "composition": {"O": 8.0, "Sc": 4.0}, "description": "", "elements": ["O", "Sc"], "formula": "ScO2", "identifiers": {"materials_project_id": "mp-1179114"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5864, "density": 2.8951215255545044, "energy_above_hull": 0.27227303729166685, "formation_energy_per_atom": -3.035004163333332, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.9992716, "volume": 176.55397838819457}, "record_id": "mp-1179114", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.246837, "alpha": 90.0, "b": 5.282277, "beta": 90.0, "c": 10.294277, "gamma": 90.0, "matrix": [[3.246837, 0.0, 0.0], [0.0, 5.282277, 0.0], [0.0, 0.0, 10.294277]], "pbc": [true, true, true], "volume": 176.55397838819457}, "properties": {}, "sites": [{"abc": [0.25, 0.394735, 0.340129], "label": "Sc", "properties": {"magmom": -0.023}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.81170925, 2.085099611595, 3.501382141733]}, {"abc": [0.25, 0.105265, 0.840129], "label": "Sc", "properties": {"magmom": -0.023}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.81170925, 0.5560388884049999, 8.648520641732999]}, {"abc": [0.75, 0.605265, 0.659871], "label": "Sc", "properties": {"magmom": -0.023}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.4351277500000004, 3.197177388405, 6.792894858266999]}, {"abc": [0.75, 0.894735, 0.159871], "label": "Sc", "properties": {"magmom": -0.023}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.4351277500000004, 4.726238111594999, 1.645756358267]}, {"abc": [0.25, 0.809495, 0.715456], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.81170925, 4.275976820115, 7.365102245311999]}, {"abc": [0.25, 0.690505, 0.215456], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.81170925, 3.647438679885, 2.217963745312]}, {"abc": [0.75, 0.190505, 0.284544], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4351277500000004, 1.006300179885, 2.929174754688]}, {"abc": [0.75, 0.309495, 0.784544], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4351277500000004, 1.634838320115, 8.076313254688]}, {"abc": [0.25, 0.382535, 0.547027], "label": "O", "properties": {"magmom": 0.795}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.81170925, 2.020655832195, 5.631247464479]}, {"abc": [0.25, 0.117465, 0.047027], "label": "O", "properties": {"magmom": 0.795}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.81170925, 0.6204826678049999, 0.484108964479]}, {"abc": [0.75, 0.617465, 0.452973], "label": "O", "properties": {"magmom": 0.795}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4351277500000004, 3.261621167805, 4.663029535521]}, {"abc": [0.75, 0.882535, 0.952973], "label": "O", "properties": {"magmom": 0.795}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4351277500000004, 4.661794332194999, 9.810168035520999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ScO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.28637900\n_cell_length_b   4.36749300\n_cell_length_c   5.03596200\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   ScO2\n_chemical_formula_sum   'Sc2 O4'\n_cell_volume   72.28235751\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  Sc  Sc0  1  0.00000000  0.00000000  0.50000000  1.0\n  Sc  Sc1  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O2  1  0.00000000  0.77196600  0.86911000  1.0\n  O  O3  1  0.50000000  0.72803400  0.36911000  1.0\n  O  O4  1  0.00000000  0.22803400  0.13089000  1.0\n  O  O5  1  0.50000000  0.27196600  0.63089000  1.0\n", "composition": {"O": 4.0, "Sc": 2.0}, "description": "", "elements": ["O", "Sc"], "formula": "ScO2", "identifiers": {"materials_project_id": "mp-1206234"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2983999999999998, "density": 3.5357536809436003, "energy_above_hull": 0.2743615589583328, "formation_energy_per_atom": -3.0329156416666656, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9995501, "volume": 72.28235750822093}, "record_id": "mp-1206234", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.286379, "alpha": 90.0, "b": 4.367493, "beta": 90.0, "c": 5.035962, "gamma": 90.0, "matrix": [[3.286379, 0.0, 0.0], [0.0, 4.367493, 0.0], [0.0, 0.0, 5.035962]], "pbc": [true, true, true], "volume": 72.28235750822093}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Sc", "properties": {"magmom": -0.009}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [0.0, 0.0, 2.517981]}, {"abc": [0.5, 0.5, 0.0], "label": "Sc", "properties": {"magmom": -0.011}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [1.6431895, 2.1837465, 0.0]}, {"abc": [0.0, 0.771966, 0.86911], "label": "O", "properties": {"magmom": 0.416}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3715561012379998, 4.37680493382]}, {"abc": [0.5, 0.728034, 0.36911], "label": "O", "properties": {"magmom": 0.423}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6431895, 3.1796833987619997, 1.8588239338199999]}, {"abc": [0.0, 0.228034, 0.13089], "label": "O", "properties": {"magmom": 0.416}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.9959368987619999, 0.65915706618]}, {"abc": [0.5, 0.271966, 0.63089], "label": "O", "properties": {"magmom": 0.423}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6431895, 1.187809601238, 3.1771380661799995]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ScO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.36787104\n_cell_length_b   4.36787104\n_cell_length_c   4.55153600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998541\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ScO3\n_chemical_formula_sum   'Sc2 O6'\n_cell_volume   75.20180972\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  Sc  Sc0  1  0.33333300  0.66666700  0.75000000  1.0\n  Sc  Sc1  1  0.66666700  0.33333300  0.25000000  1.0\n  O  O2  1  0.17396900  0.34793800  0.25000000  1.0\n  O  O3  1  0.65206200  0.82603100  0.25000000  1.0\n  O  O4  1  0.17396900  0.82603100  0.25000000  1.0\n  O  O5  1  0.82603100  0.65206200  0.75000000  1.0\n  O  O6  1  0.34793800  0.17396900  0.75000000  1.0\n  O  O7  1  0.82603100  0.17396900  0.75000000  1.0\n", "composition": {"O": 6.0, "Sc": 2.0}, "description": "", "elements": ["O", "Sc"], "formula": "ScO3", "identifiers": {"materials_project_id": "mp-1186987"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.105059045064566, "energy_above_hull": 0.6929377642187493, "formation_energy_per_atom": -1.7875201362499995, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0103501, "volume": 75.20180971737405}, "record_id": "mp-1186987", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.367871036565183, "alpha": 90.0, "b": 4.367871036565183, "beta": 90.0, "c": 4.551536, "gamma": 119.99998540700119, "matrix": [[2.183936, -3.782687, 0.0], [2.183936, 3.782687, 0.0], [0.0, 0.0, 4.551536]], "pbc": [true, true, true], "volume": 75.20180971737405}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.75], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.183936, 1.2608981884580002, 3.413652]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Sc", "properties": {"magmom": 0.0}, "species": [{"element": "Sc", "occu": 1.0}], "xyz": [2.183936, -1.2608981884580002, 1.137884]}, {"abc": [0.173969, 0.347938, 0.25], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1398114859520003, 0.6580702747030001, 1.137884]}, {"abc": [0.652062, 0.826031, 0.25], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.228060514048, 0.6580702747029998, 1.137884]}, {"abc": [0.173969, 0.826031, 0.25], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.183936, 2.4665464505939996, 1.137884]}, {"abc": [0.826031, 0.652062, 0.75], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.228060514048, -0.6580702747029998, 3.413652]}, {"abc": [0.347938, 0.173969, 0.75], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1398114859520003, -0.6580702747030001, 3.413652]}, {"abc": [0.826031, 0.173969, 0.75], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.183936, -2.4665464505939996, 3.413652]}], "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"}}}