raw/materials_project/materials_project-part-13.jsonl

{"cif": "# generated using pymatgen\ndata_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.93077848\n_cell_length_b   3.93077728\n_cell_length_c   6.11195352\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001013\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   La2O3\n_chemical_formula_sum   'La2 O3'\n_cell_volume   81.78386609\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  La  La0  1  0.66666700  0.33333300  0.75376432  1.0\n  La  La1  1  0.33333300  0.66666700  0.24623568  1.0\n  O  O2  1  0.66666700  0.33333300  0.35410935  1.0\n  O  O3  1  0.33333300  0.66666700  0.64589065  1.0\n  O  O4  1  -0.00000000  -0.00000000  -0.00000000  1.0\n", "composition": {"La": 2.0, "O": 3.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-1968"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8281, "density": 6.615226595150559, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.8759289195, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 81.78386608522705}, "record_id": "mp-1968", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.93077848, "alpha": 90.0, "b": 3.93077727593967, "beta": 90.0, "c": 6.11195352, "gamma": 120.00001013285524, "matrix": [[3.93077848, 0.0, 0.0], [-1.96538924, 3.40415263, 0.0], [-0.0, 0.0, 6.11195352]], "pbc": [true, true, true], "volume": 81.78386608522705}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75376432], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.9653912053892402, 1.13471640861579, 4.606972488874407]}, {"abc": [0.333333, 0.666667, 0.24623568], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-1.9653892400217643e-06, 2.26943622138421, 1.5049810311255938]}, {"abc": [0.666667, 0.333333, 0.35410935], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9653912053892402, 1.13471640861579, 2.164299888197412]}, {"abc": [0.333333, 0.666667, 0.64589065], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.9653892400217643e-06, 2.26943622138421, 3.9476536318025883]}, {"abc": [-0.0, -0.0, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.83825418\n_cell_length_b   9.83825357\n_cell_length_c   9.83825460\n_cell_angle_alpha   109.47121853\n_cell_angle_beta   109.47121725\n_cell_angle_gamma   109.47122521\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   La2O3\n_chemical_formula_sum   'La16 O24'\n_cell_volume   733.04767694\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  La  La0  1  0.25000000  0.72151955  0.47151955  1.0\n  La  La1  1  0.02848045  0.75000000  0.77848045  1.0\n  La  La2  1  0.77848045  0.02848045  0.75000000  1.0\n  La  La3  1  0.47151955  0.25000000  0.72151955  1.0\n  La  La4  1  0.72151955  0.47151955  0.25000000  1.0\n  La  La5  1  0.75000000  0.77848045  0.02848045  1.0\n  La  La6  1  0.75000000  0.27848045  0.52848045  1.0\n  La  La7  1  0.97151955  0.25000000  0.22151955  1.0\n  La  La8  1  0.22151955  0.97151955  0.25000000  1.0\n  La  La9  1  0.52848045  0.75000000  0.27848045  1.0\n  La  La10  1  0.27848045  0.52848045  0.75000000  1.0\n  La  La11  1  0.25000000  0.22151955  0.97151955  1.0\n  La  La12  1  -0.00000000  0.50000000  -0.00000000  1.0\n  La  La13  1  0.50000000  -0.00000000  -0.00000000  1.0\n  La  La14  1  -0.00000000  -0.00000000  0.50000000  1.0\n  La  La15  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O16  1  0.02614940  0.48877679  0.75841684  1.0\n  O  O17  1  0.23036095  0.26773157  0.74158316  1.0\n  O  O18  1  0.26963905  0.01122321  0.03737161  1.0\n  O  O19  1  0.23226843  0.46262839  0.47385060  1.0\n  O  O20  1  0.46262839  0.47385060  0.23226843  1.0\n  O  O21  1  0.75841684  0.02614940  0.48877679  1.0\n  O  O22  1  0.26773157  0.74158316  0.23036095  1.0\n  O  O23  1  0.03737161  0.26963905  0.01122321  1.0\n  O  O24  1  0.48877679  0.75841684  0.02614940  1.0\n  O  O25  1  0.74158316  0.23036095  0.26773157  1.0\n  O  O26  1  0.01122321  0.03737161  0.26963905  1.0\n  O  O27  1  0.47385060  0.23226843  0.46262839  1.0\n  O  O28  1  0.97385060  0.51122321  0.24158316  1.0\n  O  O29  1  0.76963905  0.73226843  0.25841684  1.0\n  O  O30  1  0.73036095  0.98877679  0.96262839  1.0\n  O  O31  1  0.76773157  0.53737161  0.52614940  1.0\n  O  O32  1  0.52614940  0.76773157  0.53737161  1.0\n  O  O33  1  0.98877679  0.96262839  0.73036095  1.0\n  O  O34  1  0.25841684  0.76963905  0.73226843  1.0\n  O  O35  1  0.51122321  0.24158316  0.97385060  1.0\n  O  O36  1  0.96262839  0.73036095  0.98877679  1.0\n  O  O37  1  0.73226843  0.25841684  0.76963905  1.0\n  O  O38  1  0.24158316  0.97385060  0.51122321  1.0\n  O  O39  1  0.53737161  0.52614940  0.76773157  1.0\n", "composition": {"La": 16.0, "O": 24.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-2292"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5319000000000003, "density": 5.904323257525184, "energy_above_hull": 0.0017858232499978755, "formation_energy_per_atom": -3.8741430962500027, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 733.0476769430752}, "record_id": "mp-2292", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.838254175092356, "alpha": 109.47121853359664, "b": 9.838253569986335, "beta": 109.47121725075291, "c": 9.8382546, "gamma": 109.47122520591348, "matrix": [[9.27559518, -0.0, -3.27941752], [-4.63779759, 8.03290032, -3.27941752], [1e-08, 1e-08, 9.8382546]], "pbc": [true, true, true], "volume": 733.0476769430752}, "properties": {}, "sites": [{"abc": [0.25, 0.72151955, 0.47151955], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-1.0273628304126892, 5.795894628796451, 1.4529111484849144]}, {"abc": [0.02848045, 0.75, 0.77848045], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-3.2141750599709646, 6.0246752477848045, 5.105926441515086]}, {"abc": [0.77848045, 0.02848045, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [7.088782954872115, 0.228780623418744, 4.7323292365850325]}, {"abc": [0.47151955, 0.25, 0.72151955], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.214175074970965, 2.0082250872151954, 4.732329178484915]}, {"abc": [0.72151955, 0.47151955, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.505711030127885, 3.787669546581256, -1.452909676585032]}, {"abc": [0.75, 0.77848045, 0.02848045], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.3462616304126893, 6.253455856203548, -4.732327648484914]}, {"abc": [0.75, 0.27848045, 0.52848045], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [5.665160430412689, 2.2370057012035485, 1.8265084115150865]}, {"abc": [0.97151955, 0.25, 0.22151955], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [7.851972659970965, 2.0082250822151955, -1.826506881515086]}, {"abc": [0.22151955, 0.97151955, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-2.4509853548721154, 7.804119706581256, -1.452909676585032]}, {"abc": [0.52848045, 0.75, 0.27848045], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.423622525029035, 6.024675242784804, -1.452909618484914]}, {"abc": [0.27848045, 0.52848045, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.1320865698721157, 4.2452307834187435, 4.732329236585033]}, {"abc": [0.25, 0.22151955, 0.97151955], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.291535969587311, 1.7794444737964514, 8.011747208484916]}, {"abc": [-0.0, 0.5, -0.0], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-2.318898795, 4.01645016, -1.63970876]}, {"abc": [0.5, -0.0, -0.0], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.63779759, 0.0, -1.63970876]}, {"abc": [-0.0, -0.0, 0.5], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [5e-09, 5e-09, 4.9191273]}, {"abc": [0.5, 0.5, 0.5], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.3188988, 4.016450165, 1.6397097800000004]}, {"abc": [0.0261494, 0.48877679, 0.75841684], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0242965625258758, 3.926295240383741, 5.772839995854616]}, {"abc": [0.23036095, 0.26773157, 0.74158316], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8950500947831367, 2.1506610217429336, 5.662430598483587]}, {"abc": [0.26963905, 0.01122321, 0.03737161], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.449011696603431, 0.0901549275741433, -0.5533932021588892]}, {"abc": [0.23226843, 0.46262839, 0.4738506], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.008851102305093641, 3.716247746810591, 2.383006039062474]}, {"abc": [0.46262839, 0.4738506, 0.23226843], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.09353049603779, 3.806394638694876, -0.7859896570356262]}, {"abc": [0.75841684, 0.0261494, 0.48877679], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.913491966122653, 0.2100555285155759, 2.23579022953421]}, {"abc": [0.26773157, 0.74158316, 0.23036095], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9559429297031425, 5.957063605574221, -1.0436147327581993]}, {"abc": [0.03737161, 0.26963905, 0.01122321], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9038874105628174, 2.1659836111417277, -0.8963993398214971]}, {"abc": [0.48877679, 0.75841684, 0.0261494], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0163118449139508, 6.092286876990882, -3.8328041862171576]}, {"abc": [0.74158316, 0.23036095, 0.26773157], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.810257728402374, 1.8504665516478196, -0.5533991926770851]}, {"abc": [0.01122321, 0.03737161, 0.26963905], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0692200075159016, 0.3002024206243057, 2.493414919912884]}, {"abc": [0.4738506, 0.23226843, 0.46262839], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3180323811393087, 1.8657891502991812, 2.2357967678206885]}, {"abc": [0.9738506, 0.51122321, 0.24158316], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.662094162525876, 4.106605089616259, -2.493420435854615]}, {"abc": [0.76963905, 0.73226843, 0.25841684], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7427475052168635, 5.882239308257065, -2.383011038483585]}, {"abc": [0.73036095, 0.98877679, 0.96262839], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1887859033965693, 7.942745402425856, 3.832812762158891]}, {"abc": [0.76773157, 0.53737161, 0.5261494], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.628946497694907, 4.316652583189409, 0.8964135209375268]}, {"abc": [0.5261494, 0.76773157, 0.53737161], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3197652188606912, 6.167111179700818, 1.0436227921793115]}, {"abc": [0.98877679, 0.96262839, 0.73036095], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7070176075159, 7.732697909375694, 0.7860046400871168]}, {"abc": [0.25841684, 0.76963905, 0.73226843], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1724601284023741, 6.1824337783521806, 3.8328187526770856]}, {"abc": [0.51122321, 0.24158316, 0.9738506], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6214857550860504, 1.940613453009117, 7.112223746217159]}, {"abc": [0.96262839, 0.73036095, 0.98877679], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.541685010562818, 5.866916718858271, 4.175818899821497]}, {"abc": [0.73226843, 0.25841684, 0.76963905], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.593740529703141, 2.075836724425779, 4.323034292758201]}, {"abc": [0.24158316, 0.9738506, 0.51122321], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.2756943661226536, 7.822844801484424, 1.0436293304657918]}, {"abc": [0.53737161, 0.5261494, 0.76773157], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.54426710396221, 4.226505691305124, 4.0654092170356275]}], "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_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.57239900\n_cell_length_b   4.57239900\n_cell_length_c   4.57239900\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   La2O3\n_chemical_formula_sum   'La2 O3'\n_cell_volume   95.59438054\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  La  La0  1  0.00000000  0.00000000  0.00000000  1.0\n  La  La1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.00000000  0.50000000  0.50000000  1.0\n  O  O3  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O4  1  0.50000000  0.00000000  0.50000000  1.0\n", "composition": {"La": 2.0, "O": 3.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-33032"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.3994, "density": 5.659525203349813, "energy_above_hull": 0.8924609145, "formation_energy_per_atom": -2.983468005000001, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0009174, "volume": 95.59438054291242}, "record_id": "mp-33032", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.572399, "alpha": 90.0, "b": 4.572399, "beta": 90.0, "c": 4.572399, "gamma": 90.0, "matrix": [[4.572399, 0.0, 0.0], [0.0, 4.572399, 0.0], [0.0, 0.0, 4.572399]], "pbc": [true, true, true], "volume": 95.59438054291242}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.2861995, 2.2861995, 2.2861995]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.2861995, 2.2861995]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2861995, 2.2861995, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2861995, 0.0, 2.2861995]}], "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_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.26678028\n_cell_length_b   6.26678028\n_cell_length_c   3.29976600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000293\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   La2O3\n_chemical_formula_sum   'La2 O3'\n_cell_volume   112.22838107\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  La  La0  1  0.33333300  0.66666700  0.50000000  1.0\n  La  La1  1  0.66666700  0.33333300  0.50000000  1.0\n  O  O2  1  0.49198500  0.49198500  0.00000000  1.0\n  O  O3  1  0.00000000  0.50801500  0.00000000  1.0\n  O  O4  1  0.50801500  0.00000000  0.00000000  1.0\n", "composition": {"La": 2.0, "O": 3.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-553347"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5342000000000002, "density": 4.8206950934375055, "energy_above_hull": 0.24219737049999956, "formation_energy_per_atom": -3.6337315490000015, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.003032, "volume": 112.22838107262248}, "record_id": "mp-553347", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.266780277190273, "alpha": 90.0, "b": 6.266780277190273, "beta": 90.0, "c": 3.299766, "gamma": 120.00000292634492, "matrix": [[3.13339, -5.427191, 0.0], [3.13339, 5.427191, 0.0], [0.0, 0.0, 3.299766]], "pbc": [true, true, true], "volume": 112.22838107262248}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.5], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.1333899999999995, 1.809067284794, 1.649883]}, {"abc": [0.666667, 0.333333, 0.5], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.1333899999999995, -1.809067284794, 1.649883]}, {"abc": [0.491985, 0.491985, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0831617582999997, 0.0, 0.0]}, {"abc": [0.0, 0.508015, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59180912085, 2.7570944358649996, 0.0]}, {"abc": [0.508015, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59180912085, -2.7570944358649996, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 -2", "number": 189, "point_group": "-6m2", "symbol": "P-62m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.62222405\n_cell_length_b   7.62222405\n_cell_length_c   9.22427377\n_cell_angle_alpha   80.02384399\n_cell_angle_beta   80.02384399\n_cell_angle_gamma   28.85398649\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   La2O3\n_chemical_formula_sum   'La6 O9'\n_cell_volume   254.44993665\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  La  La0  1  0.69043200  0.69043200  0.86166300  1.0\n  La  La1  1  0.36551400  0.36551400  0.49252600  1.0\n  La  La2  1  0.30956800  0.30956800  0.13833700  1.0\n  La  La3  1  0.96704800  0.96704800  0.81201100  1.0\n  La  La4  1  0.63448600  0.63448600  0.50747400  1.0\n  La  La5  1  0.03295200  0.03295200  0.18798900  1.0\n  O  O6  1  0.79970100  0.79970100  0.62729900  1.0\n  O  O7  1  0.87187900  0.87187900  0.28634700  1.0\n  O  O8  1  0.47415900  0.47415900  0.65665000  1.0\n  O  O9  1  0.82407200  0.82407200  0.97485100  1.0\n  O  O10  1  0.17592800  0.17592800  0.02514900  1.0\n  O  O11  1  0.20029900  0.20029900  0.37270100  1.0\n  O  O12  1  0.52584100  0.52584100  0.34335000  1.0\n  O  O13  1  0.12812100  0.12812100  0.71365300  1.0\n  O  O14  1  0.50000000  0.50000000  0.00000000  1.0\n", "composition": {"La": 6.0, "O": 9.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-557691"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4110000000000005, "density": 6.378686665381184, "energy_above_hull": 0.03138961316666666, "formation_energy_per_atom": -3.8445393063333353, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000439, "volume": 254.44993665426975}, "record_id": "mp-557691", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.6222240468776565, "alpha": 80.02384398959265, "b": 7.6222240468776565, "beta": 80.02384398959265, "c": 9.224273773415227, "gamma": 28.853986490877496, "matrix": [[1.899048, 7.381864, 0.0], [-1.899048, 7.381864, 0.0], [0.0, 1.65003, 9.075496]], "pbc": [true, true, true], "volume": 254.44993665426975}, "properties": {}, "sites": [{"abc": [0.690432, 0.690432, 0.861663], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 11.615120050386002, 7.820019109847999]}, {"abc": [0.365514, 0.365514, 0.492526], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 6.209031951972001, 4.4699177428959995]}, {"abc": [0.309568, 0.309568, 0.138337], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 4.798637949614, 1.2554768901519997]}, {"abc": [0.967048, 0.967048, 0.812011], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 15.617076145274, 7.369402582456]}, {"abc": [0.634486, 0.634486, 0.507474], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 10.204726048028, 4.605578257104]}, {"abc": [0.032952, 0.032952, 0.187989], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.796681854726, 1.7060934175439997]}, {"abc": [0.799701, 0.799701, 0.627299], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.841630214298, 5.693049565304]}, {"abc": [0.871879, 0.871879, 0.286347], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 13.344665545322, 2.598741053112]}, {"abc": [0.474159, 0.474159, 0.65665], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.083846704252, 5.959424448399999]}, {"abc": [0.824072, 0.824072, 0.974851], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 13.774908255946, 8.847256351096]}, {"abc": [0.175928, 0.175928, 0.025149], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.6388497440539997, 0.228239648904]}, {"abc": [0.200299, 0.200299, 0.372701], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.572127785702, 3.382446434696]}, {"abc": [0.525841, 0.525841, 0.34335], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.329911295748001, 3.1160715515999997]}, {"abc": [0.128121, 0.128121, 0.713653], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.0690924546780005, 6.476754946888]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.381864, 0.0]}], "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_La2O3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.37018331\n_cell_length_b   6.37036212\n_cell_length_c   3.28989421\n_cell_angle_alpha   90.00124685\n_cell_angle_beta   89.99847488\n_cell_angle_gamma   120.01047558\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   La2O3\n_chemical_formula_sum   'La2 O3'\n_cell_volume   115.60663531\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  La  La0  1  0.33331600  0.66667400  0.50190400  1.0\n  La  La1  1  0.66666300  0.33330400  0.49811000  1.0\n  O  O2  1  0.49541000  0.49540700  0.99999400  1.0\n  O  O3  1  0.00000800  0.50460700  0.00001800  1.0\n  O  O4  1  0.50460300  0.00000600  0.99997500  1.0\n", "composition": {"La": 2.0, "O": 3.0}, "description": "", "elements": ["La", "O"], "formula": "La2O3", "identifiers": {"materials_project_id": "mp-1180635"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.679824860664666, "energy_above_hull": 0.23565604849999922, "formation_energy_per_atom": -3.6402728710000014, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3e-07, "volume": 115.60663530993467}, "record_id": "mp-1180635", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.370183309654598, "alpha": 90.00124685014465, "b": 6.370362119323281, "beta": 89.99847487833826, "c": 3.289894210761951, "gamma": 120.01047557870739, "matrix": [[6.370183, -0.000632, -0.001883], [-3.185642, 5.516629, 0.001748], [0.00106, -0.000513, 3.289894]], "pbc": [true, true, true], "volume": 115.60663530993466}, "properties": {}, "sites": [{"abc": [0.333316, 0.666674, 0.501904], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.124035999986388e-05, 3.677324989482, 1.6517486703]}, {"abc": [0.666663, 0.333304, 0.49811], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.1855060847609993, 1.83803765077, 1.638056389303]}, {"abc": [0.49541, 0.495407, 0.999994], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.578723007376, 2.7321505269609996, 3.2898073750420003]}, {"abc": [8e-06, 0.504607, 1.8e-05], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.60744627215, 2.7837295955130004, 0.0009412560640000001]}, {"abc": [0.504603, 6e-06, 0.999975], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.215454311997, -0.0007987964969999999, 3.2888615956889997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.63602583\n_cell_length_b   3.63602583\n_cell_length_c   3.63602583\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   LaO\n_chemical_formula_sum   'La1 O1'\n_cell_volume   33.99115179\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  La  La0  1  0.00000000  0.00000000  -0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"La": 1.0, "O": 1.0}, "description": "", "elements": ["La", "O"], "formula": "LaO", "identifiers": {"materials_project_id": "mp-1206710"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.5674278462756925, "energy_above_hull": 0.02561112124999987, "formation_energy_per_atom": -3.2043296450000014, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 3.97e-05, "volume": 33.99115179242404}, "record_id": "mp-1206710", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.636025828638897, "alpha": 59.99999999999999, "b": 3.636025828638897, "beta": 59.99999999999999, "c": 3.636025828638897, "gamma": 59.99999999999999, "matrix": [[-0.0, 2.57105852, 2.57105852], [2.57105852, -0.0, 2.57105852], [2.57105852, 2.57105852, -0.0]], "pbc": [true, true, true], "volume": 33.99115179242404}, "properties": {}, "sites": [{"abc": [0.0, 0.0, -0.0], "label": "La", "properties": {}, "species": [{"element": "La", "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": [2.57105852, 2.57105852, 2.57105852]}], "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_LaO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.93410100\n_cell_length_b   4.30710600\n_cell_length_c   6.36385425\n_cell_angle_alpha   80.05682933\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaO2\n_chemical_formula_sum   'La2 O4'\n_cell_volume   106.21319752\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  La  La0  1  0.25000000  0.19530100  0.19946000  1.0\n  La  La1  1  0.75000000  0.80469900  0.80054000  1.0\n  O  O2  1  0.25000000  0.82691200  0.54550900  1.0\n  O  O3  1  0.75000000  0.17308800  0.45449100  1.0\n  O  O4  1  0.25000000  0.74458000  0.03085800  1.0\n  O  O5  1  0.75000000  0.25542000  0.96914200  1.0\n", "composition": {"La": 2.0, "O": 4.0}, "description": "", "elements": ["La", "O"], "formula": "LaO2", "identifiers": {"materials_project_id": "mp-1206559"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.343840954130625, "energy_above_hull": 0.14003346124999894, "formation_energy_per_atom": -3.0899073050000005, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.9903724, "volume": 106.21319751699899}, "record_id": "mp-1206559", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.934101, "alpha": 80.05682933020034, "b": 4.307106, "beta": 90.0, "c": 6.363854253342152, "gamma": 90.0, "matrix": [[3.934101, 0.0, 0.0], [0.0, 4.307106, 0.0], [0.0, 1.098855, 6.268266]], "pbc": [true, true, true], "volume": 106.21319751699899}, "properties": {}, "sites": [{"abc": [0.25, 0.195301, 0.19946], "label": "La", "properties": {"magmom": -0.009}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.98352525, 1.060359727206, 1.25026833636]}, {"abc": [0.75, 0.804699, 0.80054], "label": "La", "properties": {"magmom": -0.009}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.95057575, 4.345601272794, 5.01799766364]}, {"abc": [0.25, 0.826912, 0.545509], "label": "O", "properties": {"magmom": -0.736}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.98352525, 4.161032928867, 3.419395517394]}, {"abc": [0.75, 0.173088, 0.454491], "label": "O", "properties": {"magmom": -0.736}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.95057575, 1.244928071133, 2.848870482606]}, {"abc": [0.25, 0.74458, 0.030858], "label": "O", "properties": {"magmom": -0.091}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.98352525, 3.24089345307, 0.193426152228]}, {"abc": [0.75, 0.25542, 0.969142], "label": "O", "properties": {"magmom": -0.091}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.95057575, 2.1650675469299996, 6.074839847771999]}], "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_LaO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.66129334\n_cell_length_b   8.80805642\n_cell_length_c   4.88003300\n_cell_angle_alpha   59.94924072\n_cell_angle_beta   116.69353008\n_cell_angle_gamma   120.43261947\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaO3\n_chemical_formula_sum   'La2 O6'\n_cell_volume   144.30832872\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  La  La0  1  0.38042100  0.73707100  0.28111200  1.0\n  La  La1  1  0.63086300  0.26488700  0.71914000  1.0\n  O  O2  1  0.34972600  0.95824800  0.76655500  1.0\n  O  O3  1  0.29106300  0.39180100  0.80013100  1.0\n  O  O4  1  0.90414400  0.65510200  0.49745400  1.0\n  O  O5  1  0.72109900  0.61096500  0.19879800  1.0\n  O  O6  1  0.64391000  0.04414100  0.23299500  1.0\n  O  O7  1  0.10753900  0.34730100  0.50181900  1.0\n", "composition": {"La": 2.0, "O": 6.0}, "description": "", "elements": ["La", "O"], "formula": "LaO3", "identifiers": {"materials_project_id": "mp-684706"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.301357363262918, "energy_above_hull": 0.4837561821874994, "formation_energy_per_atom": -1.9386993925000011, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.0038628, "volume": 144.30832871979638}, "record_id": "mp-684706", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.661293343203793, "alpha": 59.949240723930274, "b": 8.808056420271955, "beta": 116.69353008350242, "c": 4.880033001887795, "gamma": 120.43261946550763, "matrix": [[4.385336, 0.030298, -1.579736], [-3.034499, 6.683387, 4.868882], [-0.592856, -0.554167, 4.812083]], "pbc": [true, true, true], "volume": 144.30832871979638}, "properties": {}, "sites": [{"abc": [0.380421, 0.737071, 0.281112], "label": "La", "properties": {"magmom": -0.002}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-0.7350262418449999, 4.781873741231, 4.340481252062]}, {"abc": [0.630863, 0.264887, 0.71914], "label": "La", "properties": {"magmom": -0.002}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.5364004245149998, 1.3909325630629996, 3.753667922786]}, {"abc": [0.349726, 0.958248, 0.766555], "label": "O", "properties": {"magmom": -0.358}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.828593310896, 5.990138739639, 7.801847970465001]}, {"abc": [0.291063, 0.391801, 0.800131], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.38687315466699995, 2.183970140884, 5.298126919987]}, {"abc": [0.904144, 0.655102, 0.497454], "label": "O", "properties": {"magmom": 0.171}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6821502798619998, 4.130021354567999, 4.155095446662]}, {"abc": [0.721099, 0.610965, 0.198798], "label": "O", "properties": {"magmom": 0.188}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.190430135641, 3.994996104691, 2.7922029175]}, {"abc": [0.64391, 0.044141, 0.232995], "label": "O", "properties": {"magmom": -0.357}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5516833996809996, 0.18540243058199996, 0.3189007911870001]}, {"abc": [0.107539, 0.347301, 0.501819], "label": "O", "properties": {"magmom": 0.17}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8797962941590002, 2.046313675336, 3.9358790367550003]}], "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_LaO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.42928923\n_cell_length_b   5.42926098\n_cell_length_c   4.52900210\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99947978\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaO3\n_chemical_formula_sum   'La2 O6'\n_cell_volume   115.61631614\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  La  La0  1  0.33333265  0.66666673  0.25000000  1.0\n  La  La1  1  0.66666735  0.33333327  0.75000000  1.0\n  O  O2  1  0.83845081  0.59123797  0.25000000  1.0\n  O  O3  1  0.75278804  0.16154612  0.25000000  1.0\n  O  O4  1  0.40876094  0.24721192  0.25000000  1.0\n  O  O5  1  0.16154919  0.40876203  0.75000000  1.0\n  O  O6  1  0.24721196  0.83845388  0.75000000  1.0\n  O  O7  1  0.59123906  0.75278808  0.75000000  1.0\n", "composition": {"La": 2.0, "O": 6.0}, "description": "", "elements": ["La", "O"], "formula": "LaO3", "identifiers": {"materials_project_id": "mp-723463"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6061999999999999, "density": 5.368807042546654, "energy_above_hull": 0.3922350546875002, "formation_energy_per_atom": -2.0302205200000003, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 6.0000003, "volume": 115.61631613875753}, "record_id": "mp-723463", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.429289233790919, "alpha": 90.0, "b": 5.429260984858872, "beta": 90.0, "c": 4.5290021, "gamma": 119.99947978436235, "matrix": [[2.71467389, -4.7018855, 0.0], [2.71464391, 4.70187019, 0.0], [0.0, 0.0, 4.5290021]], "pbc": [true, true, true], "volume": 115.61631613875753}, "properties": {}, "sites": [{"abc": [0.33333265, 0.66666673, 0.25], "label": "La", "properties": {"magmom": -0.03}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.7146522202336225, 1.5672884707402035, 1.132250525]}, {"abc": [0.66666735, 0.33333327, 0.75], "label": "La", "properties": {"magmom": -0.03}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.7146655797663772, -1.567303780740204, 3.3967515749999997]}, {"abc": [0.83845081, 0.59123797, 0.25], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8811210765776134, -1.162375519663141, 1.132250525]}, {"abc": [0.75278804, 0.16154612, 0.25], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.482114227734405, -2.7799542839112577, 1.132250525]}, {"abc": [0.40876094, 0.24721192, 0.25], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7807449841772638, -0.7595887794917053, 1.132250525]}, {"abc": [0.16154919, 0.40876203, 0.75], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5481967234223863, 1.1623602096631407, 3.3967515749999997]}, {"abc": [0.24721196, 0.83845388, 0.75], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.947203572265595, 2.779938973911257, 3.3967515749999997]}, {"abc": [0.59123906, 0.75278808, 0.75], "label": "O", "properties": {"magmom": 0.874}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.648572815822736, 0.7595734694917051, 3.3967515749999997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.66129300\n_cell_length_b   4.88003251\n_cell_length_c   7.59715774\n_cell_angle_alpha   107.75589212\n_cell_angle_beta   91.50697545\n_cell_angle_gamma   116.69352999\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaO3\n_chemical_formula_sum   'La2 O6'\n_cell_volume   144.30830531\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  La  La0  1  0.11749300  0.75525500  0.26292900  1.0\n  La  La1  1  0.88250700  0.24474500  0.73707100  1.0\n  O  O2  1  0.30797300  0.68305000  0.04175200  1.0\n  O  O3  1  0.68286400  0.58373300  0.60819900  1.0\n  O  O4  1  0.55924500  0.80765800  0.34489800  1.0\n  O  O5  1  0.31713600  0.41626700  0.39180100  1.0\n  O  O6  1  0.69202700  0.31695000  0.95824800  1.0\n  O  O7  1  0.44075500  0.19234200  0.65510200  1.0\n", "composition": {"La": 2.0, "O": 6.0}, "description": "", "elements": ["La", "O"], "formula": "LaO3", "identifiers": {"materials_project_id": "mp-936202"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.301358060998443, "energy_above_hull": 1.0003579884375, "formation_energy_per_atom": -1.4220975862500005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008679, "volume": 144.30830531113193}, "record_id": "mp-936202", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.661293, "alpha": 107.75589212234566, "b": 4.880032514301724, "beta": 91.50697545222872, "c": 7.597157739292438, "gamma": 116.69352998534309, "matrix": [[4.661293, 0.0, 0.0], [-2.192199, 4.359929, 0.0], [-0.199795, -2.693685, 7.100771]], "pbc": [true, true, true], "volume": 144.30830531113193}, "properties": {}, "sites": [{"abc": [0.117493, 0.755255, 0.262929], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-1.1605318568510001, 2.58461027353, 1.8669986182590002]}, {"abc": [0.882507, 0.244745, 0.737071], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [3.429830856851, -0.91836627353, 5.233772381741]}, {"abc": [0.307973, 0.68305, 0.041752], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.07017097870100031, 2.8655827673300003, 0.29647139079199997]}, {"abc": [0.682864, 0.583733, 0.608199], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7818551650800003, 0.906737911642, 4.318681821429]}, {"abc": [0.559245, 0.807658, 0.344898], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.767348847933, 2.592284967152, 2.449041716358]}, {"abc": [0.317136, 0.416267, 0.391801], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.48744383491999976, 0.759506088358, 2.7820891785710002]}, {"abc": [0.692027, 0.31695, 0.958248], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3394699787009996, -1.1993387673299998, 6.804299609208]}, {"abc": [0.440755, 0.192342, 0.655102], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5019501520669998, -0.9260409671519998, 4.651729283642]}], "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_LaO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.66129300\n_cell_length_b   4.88003251\n_cell_length_c   7.59715774\n_cell_angle_alpha   107.75589212\n_cell_angle_beta   91.50697545\n_cell_angle_gamma   116.69352999\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaO3\n_chemical_formula_sum   'La2 O6'\n_cell_volume   144.30830531\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  La  La0  1  0.38042100  0.01818300  0.26292900  1.0\n  La  La1  1  0.61957900  0.98181700  0.73707100  1.0\n  O  O2  1  0.34972600  0.72480300  0.04175200  1.0\n  O  O3  1  0.29106300  0.19193200  0.60819900  1.0\n  O  O4  1  0.90414400  0.15255600  0.34489800  1.0\n  O  O5  1  0.70893700  0.80806800  0.39180100  1.0\n  O  O6  1  0.65027400  0.27519700  0.95824800  1.0\n  O  O7  1  0.09585600  0.84744400  0.65510200  1.0\n", "composition": {"La": 2.0, "O": 6.0}, "description": "", "elements": ["La", "O"], "formula": "LaO3", "identifiers": {"materials_project_id": "mp-1405076"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.301358060998443, "energy_above_hull": 0.7180414346874997, "formation_energy_per_atom": -1.7044141400000008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.004066, "volume": 144.30830531113193}, "record_id": "mp-1405076", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.661293, "alpha": 107.75589212234566, "b": 4.880032514301724, "beta": 91.50697545222872, "c": 7.597157739292438, "gamma": 116.69352998534309, "matrix": [[4.661293, 0.0, 0.0], [-2.192199, 4.359929, 0.0], [-0.199795, -2.693685, 7.100771]], "pbc": [true, true, true], "volume": 144.30830531113193}, "properties": {}, "sites": [{"abc": [0.380421, 0.018183, 0.262929], "label": "La", "properties": {"magmom": -0.002}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.680861090381, -0.628971314358, 1.8669986182590002]}, {"abc": [0.619579, 0.981817, 0.737071], "label": "La", "properties": {"magmom": -0.002}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.5884379096189996, 2.2952153143580007, 5.233772381741]}, {"abc": [0.349726, 0.724803, 0.041752], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.032921103080999936, 3.047622882867, 0.29647139079199997]}, {"abc": [0.291063, 0.191932, 0.608199], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8144616667860001, -0.801486630487, 4.318681821429]}, {"abc": [0.904144, 0.152556, 0.344898], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8111380916379995, -0.26391324060599997, 2.449041716358]}, {"abc": [0.708937, 0.808068, 0.391801], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4548373332139999, 2.467730630487, 2.7820891785710002]}, {"abc": [0.650274, 0.275197, 0.958248], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2363778969189996, -1.3813788828669997, 6.804299609208]}, {"abc": [0.095856, 0.847444, 0.655102], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5418390916379998, 1.9301572406060004, 4.651729283642]}], "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"}}}