raw/materials_project/materials_project-part-06.jsonl

{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.68524602\n_cell_length_b   2.68524550\n_cell_length_c   2.68524680\n_cell_angle_alpha   59.99999627\n_cell_angle_beta   60.00000269\n_cell_angle_gamma   60.00000960\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be1 O1'\n_cell_volume   13.69106765\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  Be  Be0  1  -0.00000000  0.00000000  -0.00000000  1.0\n  O  O1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Be": 1.0, "O": 1.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-1778"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.847700000000001, "density": 3.033562477590866, "energy_above_hull": 0.006973667500000502, "formation_energy_per_atom": -3.095882134999999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 13.691067645153574}, "record_id": "mp-1778", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.6852460180604645, "alpha": 59.999996271537825, "b": 2.6852454973423017, "beta": 60.000002686302096, "c": 2.6852468, "gamma": 60.00000960094307, "matrix": [[2.32549133, -0.0, 1.3426229], [0.77516311, 2.19249385, 1.3426229], [-0.0, -0.0, 2.6852468]], "pbc": [true, true, true], "volume": 13.691067645153574}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7751636100000001, 0.5481234625, 1.34262315]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.58040518\n_cell_length_b   2.58040518\n_cell_length_c   2.58040518\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   BeO\n_chemical_formula_sum   'Be1 O1'\n_cell_volume   12.14922896\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  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Be": 1.0, "O": 1.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-1794"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 8.1681, "density": 3.4185469080869417, "energy_above_hull": 0.4814747275000002, "formation_energy_per_atom": -2.6213810749999995, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 12.149228956971779}, "record_id": "mp-1794", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.5804051786043214, "alpha": 59.99999999999999, "b": 2.5804051786043214, "beta": 59.99999999999999, "c": 2.5804051786043214, "gamma": 59.99999999999999, "matrix": [[0.0, 1.824622, 1.824622], [1.824622, 0.0, 1.824622], [1.824622, 1.824622, 0.0]], "pbc": [true, true, true], "volume": 12.149228956971779}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.824622, 1.824622, 1.824622]}], "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_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.69427722\n_cell_length_b   2.69427620\n_cell_length_c   4.37601889\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998793\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be2 O2'\n_cell_volume   27.51023289\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  Be  Be0  1  0.33333300  0.66666700  0.00016017  1.0\n  Be  Be1  1  0.66666700  0.33333300  0.50016017  1.0\n  O  O2  1  0.33333300  0.66666700  0.37733983  1.0\n  O  O3  1  0.66666700  0.33333300  0.87733983  1.0\n", "composition": {"Be": 2.0, "O": 2.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-2542"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.463099999999999, "density": 3.0194371131212456, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.1028558024999997, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 27.51023288811809}, "record_id": "mp-2542", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.69427722, "alpha": 90.0, "b": 2.6942762026731035, "beta": 90.0, "c": 4.37601889, "gamma": 119.99998793495539, "matrix": [[2.69427722, 0.0, 0.0], [-1.34713761, 2.33331192, 0.0], [0.0, 0.0, 4.37601889]], "pbc": [true, true, true], "volume": 27.51023288811809}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.00016017], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [-6.804716100594632e-07, 1.55554205777064, 0.0007009069456113]}, {"abc": [0.666667, 0.333333, 0.50016017], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.3471402904716099, 0.77776986222936, 2.1887103519456113]}, {"abc": [0.333333, 0.666667, 0.37733983], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.804716100594632e-07, 1.55554205777064, 1.6512462240293886]}, {"abc": [0.666667, 0.333333, 0.87733983], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3471402904716099, 0.77776986222936, 3.839255669029389]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.68522923\n_cell_length_b   4.60864522\n_cell_length_c   4.60864522\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   BeO\n_chemical_formula_sum   'Be4 O4'\n_cell_volume   57.03322366\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  Be  Be0  1  -0.00000000  0.32641998  0.67358002  1.0\n  Be  Be1  1  0.50000000  0.82641998  0.82641998  1.0\n  Be  Be2  1  0.50000000  0.17358002  0.17358002  1.0\n  Be  Be3  1  -0.00000000  0.67358002  0.32641998  1.0\n  O  O4  1  0.00000000  0.31135549  0.31135549  1.0\n  O  O5  1  0.50000000  0.18864451  0.81135549  1.0\n  O  O6  1  0.50000000  0.81135549  0.18864451  1.0\n  O  O7  1  0.00000000  0.68864451  0.68864451  1.0\n", "composition": {"Be": 4.0, "O": 4.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-7599"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.0842, "density": 2.9128782434870244, "energy_above_hull": 0.015346631250000797, "formation_energy_per_atom": -3.087509171249999, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 57.033223656855846}, "record_id": "mp-7599", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.68522923, "alpha": 90.0, "b": 4.60864522, "beta": 90.0, "c": 4.60864522, "gamma": 90.0, "matrix": [[2.68522923, 0.0, 0.0], [0.0, 4.60864522, 0.0], [0.0, 0.0, 4.60864522]], "pbc": [true, true, true], "volume": 57.033223656855846}, "properties": {}, "sites": [{"abc": [-0.0, 0.32641998, 0.67358002], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.0, 1.5043538805394954, 3.104291339460504]}, {"abc": [0.5, 0.82641998, 0.82641998], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.342614615, 3.8086764905394954, 3.8086764905394954]}, {"abc": [0.5, 0.17358002, 0.17358002], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.342614615, 0.7999687294605043, 0.7999687294605043]}, {"abc": [-0.0, 0.67358002, 0.32641998], "label": "Be", "properties": {}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.0, 3.104291339460504, 1.5043538805394954]}, {"abc": [0.0, 0.31135549, 0.31135549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.4349269907092577, 1.4349269907092577]}, {"abc": [0.5, 0.18864451, 0.81135549], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.342614615, 0.869395619290742, 3.7392496007092575]}, {"abc": [0.5, 0.81135549, 0.18864451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.342614615, 3.7392496007092575, 0.869395619290742]}, {"abc": [0.0, 0.68864451, 0.68864451], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.173718229290742, 3.173718229290742]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.89395177\n_cell_length_b   9.89509126\n_cell_length_c   9.13312234\n_cell_angle_alpha   89.10999290\n_cell_angle_beta   92.04449111\n_cell_angle_gamma   89.15324441\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be50 O50'\n_cell_volume   803.07068356\n_cell_formula_units_Z   50\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  Be  Be0  1  0.66313400  0.10862300  0.51273600  1.0\n  Be  Be1  1  0.30279000  0.98740100  0.84041700  1.0\n  Be  Be2  1  0.50323500  0.63533500  0.16985700  1.0\n  Be  Be3  1  0.75928900  0.44899400  0.93570700  1.0\n  Be  Be4  1  0.12051200  0.88133200  0.67556000  1.0\n  Be  Be5  1  0.44329700  0.79330100  0.79149400  1.0\n  Be  Be6  1  0.61669800  0.42408300  0.39851700  1.0\n  Be  Be7  1  0.45688600  0.29345800  0.59132000  1.0\n  Be  Be8  1  0.96477100  0.86079800  0.93502000  1.0\n  Be  Be9  1  0.12959900  0.89712900  0.40074700  1.0\n  Be  Be10  1  0.89685400  0.00046800  0.38243700  1.0\n  Be  Be11  1  0.77420900  0.19089800  0.93992300  1.0\n  Be  Be12  1  0.10891700  0.61036000  0.28484200  1.0\n  Be  Be13  1  0.91948200  0.01976200  0.64996600  1.0\n  Be  Be14  1  0.49907100  0.56349100  0.88761700  1.0\n  Be  Be15  1  0.01994800  0.88762000  0.16616700  1.0\n  Be  Be16  1  0.42256800  0.88602900  0.28735600  1.0\n  Be  Be17  1  0.85870500  0.45511000  0.19790800  1.0\n  Be  Be18  1  0.66332100  0.96607400  0.77920700  1.0\n  Be  Be19  1  0.02366400  0.32766500  0.01361700  1.0\n  Be  Be20  1  0.72757900  0.36480300  0.68667300  1.0\n  Be  Be21  1  0.34036700  0.50719100  0.37415800  1.0\n  Be  Be22  1  0.90895700  0.71809300  0.32432000  1.0\n  Be  Be23  1  0.05284000  0.11100600  0.83821400  1.0\n  Be  Be24  1  0.55113400  0.37358100  0.11542600  1.0\n  Be  Be25  1  0.99240000  0.45617600  0.76336900  1.0\n  Be  Be26  1  0.71328800  0.72271700  0.92387900  1.0\n  Be  Be27  1  0.39312600  0.98016100  0.51910800  1.0\n  Be  Be28  1  0.26383600  0.49545600  0.05839400  1.0\n  Be  Be29  1  0.40833400  0.24276300  0.35456800  1.0\n  Be  Be30  1  0.95313500  0.23111600  0.51582800  1.0\n  Be  Be31  1  0.98793000  0.61271300  0.00135400  1.0\n  Be  Be32  1  0.29789700  0.21528800  0.03078000  1.0\n  Be  Be33  1  0.09526300  0.65547200  0.54411800  1.0\n  Be  Be34  1  0.71498500  0.87201200  0.17168800  1.0\n  Be  Be35  1  0.21907400  0.62924700  0.79471800  1.0\n  Be  Be36  1  0.90383200  0.47172300  0.47412500  1.0\n  Be  Be37  1  0.19234500  0.42518400  0.53903400  1.0\n  Be  Be38  1  0.24765200  0.77288600  0.03371100  1.0\n  Be  Be39  1  0.26063400  0.34490100  0.81228600  1.0\n  Be  Be40  1  0.54044000  0.68800000  0.46427300  1.0\n  Be  Be41  1  0.58858700  0.10101600  0.07530100  1.0\n  Be  Be42  1  0.48712900  0.84313000  0.06481700  1.0\n  Be  Be43  1  0.73851000  0.25711500  0.27904700  1.0\n  Be  Be44  1  0.74246600  0.60491800  0.69050200  1.0\n  Be  Be45  1  0.53722400  0.23516600  0.86382100  1.0\n  Be  Be46  1  0.12899600  0.34570300  0.27471500  1.0\n  Be  Be47  1  0.90114600  0.08526100  0.11055800  1.0\n  Be  Be48  1  0.69125700  0.84583500  0.50193400  1.0\n  Be  Be49  1  0.18784600  0.08348600  0.27486100  1.0\n  O  O50  1  0.96784000  0.17531400  0.67147400  1.0\n  O  O51  1  0.94524800  0.60341800  0.18301000  1.0\n  O  O52  1  0.31077700  0.93741000  0.67298500  1.0\n  O  O53  1  0.80875100  0.15063300  0.41920100  1.0\n  O  O54  1  0.88897800  0.72049800  0.90873100  1.0\n  O  O55  1  0.50999500  0.56996200  0.35208800  1.0\n  O  O56  1  0.98752900  0.33749800  0.17684400  1.0\n  O  O57  1  0.95261000  0.17341200  0.96255400  1.0\n  O  O58  1  0.79199500  0.86006600  0.34584800  1.0\n  O  O59  1  0.73099000  0.98552300  0.61622000  1.0\n  O  O60  1  0.94860400  0.62236800  0.45746900  1.0\n  O  O61  1  0.34200900  0.35757000  0.46911500  1.0\n  O  O62  1  0.15905700  0.44686800  0.71471600  1.0\n  O  O63  1  0.78831600  0.41764200  0.35707400  1.0\n  O  O64  1  0.50623000  0.84837700  0.44460400  1.0\n  O  O65  1  0.22363200  0.48940400  0.23148100  1.0\n  O  O66  1  0.61576600  0.82558400  0.81415300  1.0\n  O  O67  1  0.02109700  0.94869000  0.51955500  1.0\n  O  O68  1  0.48539200  0.12573200  0.49598700  1.0\n  O  O69  1  0.00505300  0.95471500  0.79150300  1.0\n  O  O70  1  0.27917700  0.97087500  0.36497900  1.0\n  O  O71  1  0.37476500  0.76107300  0.17810000  1.0\n  O  O72  1  0.85414800  0.47116200  0.65285300  1.0\n  O  O73  1  0.85479800  0.92642300  0.07857800  1.0\n  O  O74  1  0.47876400  0.23342200  0.03051800  1.0\n  O  O75  1  0.26215500  0.21465200  0.23692100  1.0\n  O  O76  1  0.44837600  0.51415800  0.04933100  1.0\n  O  O77  1  0.22325700  0.58296900  0.46954800  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4.874246428148999, 2.115252579634]}, {"abc": [0.615766, 0.825584, 0.814153], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.4035745742320005, 8.269306989533, 7.398894430252]}, {"abc": [0.021097, 0.94869, 0.519555], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.17262902169500005, 9.426201820859001, 4.812879005180999]}, {"abc": [0.485392, 0.125732, 0.495987], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.244693556342001, 1.312663896071, 4.461263834822]}, {"abc": [0.005053, 0.954715, 0.791503], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.013885256563999998, 9.504612962855, 7.299151927592999]}, {"abc": [0.279177, 0.970875, 0.364979], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.494349870568, 9.651631555370999, 3.361959147493]}, {"abc": [0.374765, 0.761073, 0.1781], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.359378038432, 7.5684626752240005, 1.624349700835]}, {"abc": [0.854148, 0.471162, 0.652853], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.523584104084001, 4.766583310161, 5.8611360800379995]}, {"abc": [0.854798, 0.926423, 0.078578], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.656309615532999, 9.229266860194, 0.651655640718]}, {"abc": [0.478764, 0.233422, 0.030518], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.269466323254, 2.3437596749579996, 0.22011778625599998]}, {"abc": [0.262155, 0.214652, 0.236921], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3083272610749996, 2.158671655329, 2.137942495863]}, {"abc": [0.448376, 0.514158, 0.049331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.016792572023999, 5.120857597159, 0.41804936548599997]}, {"abc": [0.223257, 0.582969, 0.469548], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9515881628120002, 5.817394439519999, 4.296291794535]}, {"abc": [0.178528, 0.623648, 0.971736], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.475046465744, 6.253597217527999, 8.892172167632]}, {"abc": [0.11373, 0.868248, 0.036732], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0690735531259998, 8.6011724109, 0.383179587126]}, {"abc": [0.019352, 0.041263, 0.253041], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.133902630189, 0.428053936621, 2.3106613413940003]}, {"abc": [0.637356, 0.083911, 0.885449], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.529502194257, 0.937450991157, 7.99020778667]}, {"abc": [0.552998, 0.309481, 0.284834], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.893741485606999, 3.1198569407859997, 2.5363194171259997]}, {"abc": [0.703758, 0.314218, 0.844596], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.143526883244, 3.217674099228, 7.624061657002]}, {"abc": [0.369765, 0.862651, 0.930874], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1997781347420005, 8.628187979429999, 8.506717867047]}, {"abc": [0.120461, 0.725114, 0.688018], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.012352996957, 7.232956340157999, 6.318385003207]}, {"abc": [0.393753, 0.640897, 0.780115], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.421359597278, 6.424623227787, 7.109432541189]}, {"abc": [0.614389, 0.35636, 0.563427], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.397717381848999, 3.608148861899, 5.074035184673]}, {"abc": [0.410386, 0.291088, 0.75419], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5478077721219994, 2.962643671646, 6.843508472618]}, {"abc": [0.633511, 0.736888, 0.09037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.672730761257, 7.340010864086, 0.780201289533]}, {"abc": [0.544101, 0.966394, 0.165231], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.882328546722999, 9.610370296166998, 1.495443038041]}, {"abc": [0.745628, 0.164466, 0.131538], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.620980492689999, 1.686650110138, 1.0948265759279998]}, {"abc": [0.680822, 0.693392, 0.565348], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.012886218794001, 6.947492307244, 5.10656797237]}, {"abc": [0.211076, 0.352042, 0.978901], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.74336703002, 3.568878161521, 8.931804228966]}, {"abc": [0.229494, 0.113784, 0.901326], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9022883787980003, 1.2069889560779998, 8.20242463143]}, {"abc": [0.668415, 0.570426, 0.845001], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.847989223500999, 5.750403820161, 7.652830962003]}, {"abc": [0.944144, 0.45756, 0.923415], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.27879158957, 4.657765319323, 8.316371761902]}, {"abc": [0.051467, 0.351143, 0.456639], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.40906845965, 3.511185531535, 4.188189510683]}, {"abc": [0.7139, 0.432656, 0.094323], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.364594711670001, 4.335428903286999, 0.780406776074]}, {"abc": [0.077632, 0.783029, 0.300587], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.698853471015, 7.774838580766999, 2.7918232147019997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.41109968\n_cell_length_b   9.84070876\n_cell_length_c   8.98206648\n_cell_angle_alpha   90.96041302\n_cell_angle_beta   91.76899099\n_cell_angle_gamma   96.06589201\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be50 O50'\n_cell_volume   826.62665174\n_cell_formula_units_Z   50\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  Be  Be0  1  0.05925100  0.04046700  0.42245600  1.0\n  Be  Be1  1  0.21017500  0.34099100  0.92932300  1.0\n  Be  Be2  1  0.83891500  0.11913600  0.28694900  1.0\n  Be  Be3  1  0.89132600  0.39068100  0.82711900  1.0\n  Be  Be4  1  0.09165600  0.22454600  0.18149700  1.0\n  Be  Be5  1  0.97973800  0.95001000  0.73602400  1.0\n  Be  Be6  1  0.75007200  0.36002700  0.36374800  1.0\n  Be  Be7  1  0.47883000  0.44035800  0.84541600  1.0\n  Be  Be8  1  0.08525900  0.79095300  0.64177400  1.0\n  Be  Be9  1  0.21056100  0.98180900  0.15452000  1.0\n  Be  Be10  1  0.30114300  0.21106600  0.40459000  1.0\n  Be  Be11  1  0.98499300  0.07184700  0.02340200  1.0\n  Be  Be12  1  0.01606700  0.30107800  0.44189300  1.0\n  Be  Be13  1  0.73710000  0.22783100  0.55797900  1.0\n  Be  Be14  1  0.54925400  0.65472300  0.62079800  1.0\n  Be  Be15  1  0.82285100  0.85796200  0.94696800  1.0\n  Be  Be16  1  0.42633200  0.60062600  0.30341300  1.0\n  Be  Be17  1  0.72650700  0.46167600  0.08455000  1.0\n  Be  Be18  1  0.87801700  0.82193900  0.41343000  1.0\n  Be  Be19  1  0.49282200  0.35204500  0.56373600  1.0\n  Be  Be20  1  0.64601600  0.23154800  0.78273500  1.0\n  Be  Be21  1  0.19300400  0.49576600  0.24478300  1.0\n  Be  Be22  1  0.90861200  0.69089900  0.14495200  1.0\n  Be  Be23  1  0.10997700  0.19327800  0.68803500  1.0\n  Be  Be24  1  0.32969400  0.60292500  0.83854300  1.0\n  Be  Be25  1  0.64961000  0.60803700  0.83638400  1.0\n  Be  Be26  1  0.46997400  0.51561800  0.07870800  1.0\n  Be  Be27  1  0.61170100  0.95314000  0.73125900  1.0\n  Be  Be28  1  0.94491900  0.66423400  0.84629500  1.0\n  Be  Be29  1  0.50274700  0.07636300  0.52385600  1.0\n  Be  Be30  1  0.80698500  0.48816600  0.61278000  1.0\n  Be  Be31  1  0.13505900  0.75955400  0.96960400  1.0\n  Be  Be32  1  0.51935800  0.31247400  0.27143600  1.0\n  Be  Be33  1  0.13203300  0.79313400  0.27239300  1.0\n  Be  Be34  1  0.29797900  0.94043200  0.48274500  1.0\n  Be  Be35  1  0.08058300  0.46766400  0.71566400  1.0\n  Be  Be36  1  0.67619400  0.70310700  0.19713500  1.0\n  Be  Be37  1  0.20980200  0.42866800  0.53582200  1.0\n  Be  Be38  1  0.48270200  0.02394500  0.25321300  1.0\n  Be  Be39  1  0.35503600  0.20193700  0.71268300  1.0\n  Be  Be40  1  0.30184500  0.67561700  0.56334500  1.0\n  Be  Be41  1  0.62392300  0.04875600  0.01574000  1.0\n  Be  Be42  1  0.35608800  0.74547500  0.13126300  1.0\n  Be  Be43  1  0.57015800  0.82183900  0.45647800  1.0\n  Be  Be44  1  0.77191800  0.74371200  0.66408600  1.0\n  Be  Be45  1  0.41531800  0.87702800  0.96274500  1.0\n  Be  Be46  1  0.01832800  0.45829400  0.02164600  1.0\n  Be  Be47  1  0.75580900  0.91549100  0.24171500  1.0\n  Be  Be48  1  0.97249100  0.56345400  0.38596000  1.0\n  Be  Be49  1  0.77776400  0.25719700  0.06664300  1.0\n  O  O50  1  0.06709200  0.39314700  0.86777300  1.0\n  O  O51  1  0.60544500  0.49345100  0.96153500  1.0\n  O  O52  1  0.55400800  0.93805500  0.89319800  1.0\n  O  O53  1  0.07694900  0.32921900  0.60641000  1.0\n  O  O54  1  0.91645000  0.80867000  0.58870600  1.0\n  O  O55  1  0.84119700  0.48420200  0.44461000  1.0\n  O  O56  1  0.84676300  0.23048200  0.41844100  1.0\n  O  O57  1  0.14223800  0.10575200  0.08150400  1.0\n  O  O58  1  0.65483900  0.03099800  0.19448800  1.0\n  O  O59  1  0.62773600  0.82422800  0.63119000  1.0\n  O  O60  1  0.77431800  0.58986500  0.17573400  1.0\n  O  O61  1  0.13152900  0.38318500  0.12818500  1.0\n  O  O62  1  0.22844400  0.55791400  0.66726100  1.0\n  O  O63  1  0.68215600  0.33154800  0.19768100  1.0\n  O  O64  1  0.44926800  0.66435100  0.47482300  1.0\n  O  O65  1  0.25989500  0.65509200  0.24585900  1.0\n  O  O66  1  0.78679700  0.72709700  0.84676000  1.0\n  O  O67  1  0.34849900  0.10099000  0.57054900  1.0\n  O  O68  1  0.63156400  0.09660500  0.64578100  1.0\n  O  O69  1  0.04983700  0.05239100  0.61918500  1.0\n  O  O70  1  0.47522500  0.94395700  0.42059900  1.0\n  O  O71  1  0.18361700  0.94821900  0.35046000  1.0\n  O  O72  1  0.68910900  0.58394900  0.64477400  1.0\n  O  O73  1  0.80272200  0.82670200  0.10872000  1.0\n  O  O74  1  0.42010500  0.17056600  0.28843500  1.0\n  O  O75  1  0.12039600  0.19816800  0.36217800  1.0\n  O  O76  1  0.34221500  0.46328200  0.94088200  1.0\n  O  O77  1  0.10618000  0.47425400  0.39245100  1.0\n  O  O78  1  0.06409100  0.79868500  0.81028300  1.0\n  O  O79  1  0.11686100  0.84589800  0.10908900  1.0\n  O  O80  1  0.89886300  0.98122100  0.34854100  1.0\n  O  O81  1  0.90416700  0.99050500  0.88524400  1.0\n  O  O82  1  0.61019800  0.30881700  0.46654500  1.0\n  O  O83  1  0.78080900  0.32100600  0.70439400  1.0\n  O  O84  1  0.38279900  0.92727100  0.12650000  1.0\n  O  O85  1  0.23585600  0.80890000  0.57372600  1.0\n  O  O86  1  0.48307200  0.61185500  0.77245800  1.0\n  O  O87  1  0.66819600  0.18325200  0.94479400  1.0\n  O  O88  1  0.49671900  0.31063500  0.73841700  1.0\n  O  O89  1  0.34111900  0.35443800  0.50015700  1.0\n  O  O90  1  0.50625800  0.67869400  0.15408600  1.0\n  O  O91  1  0.90577000  0.17062800  0.13368200  1.0\n  O  O92  1  0.70098600  0.79376900  0.35499100  1.0\n  O  O93  1  0.43882200  0.44874600  0.23735900  1.0\n  O  O94  1  0.23220500  0.21694300  0.81114400  1.0\n  O  O95  1  0.30795600  0.73798000  0.94423500  1.0\n  O  O96  1  0.01011500 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[0.9751577990940001, 1.861045458762, 3.216803261484]}, {"abc": [0.342215, 0.463282, 0.940882], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8362861263639996, 4.313354636937, 8.357803440224]}, {"abc": [0.10618, 0.474254, 0.392451], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6960510247409999, 4.579278945697, 3.463565005324]}, {"abc": [0.064091, 0.798685, 0.810283], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.07154501107499998, 7.759984434335999, 7.189855755827]}, {"abc": [0.116861, 0.845898, 0.109089], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6497027554329999, 8.245573698736, 0.8809862786220001]}, {"abc": [0.898863, 0.981221, 0.348541], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.892239786680999, 9.160686830658, 2.912019075871]}, {"abc": [0.904167, 0.990505, 0.885244], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.855888157402, 9.212101091699, 7.730261166053]}, {"abc": [0.610198, 0.308817, 0.466545], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.505180887555, 2.691798575441, 4.076771011857]}, {"abc": [0.780809, 0.321006, 0.704394], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.065981164776, 2.708266313419, 6.188432424648]}, {"abc": [0.382799, 0.927271, 0.1265], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1043651416499998, 8.908622449243, 0.993289633511]}, {"abc": [0.235856, 0.8089, 0.573726], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.716192663042, 7.789276585777999, 5.041142242255999]}, {"abc": [0.483072, 0.611855, 0.772458], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.109543946238, 5.71331105489, 6.811605683244999]}, {"abc": [0.668196, 0.183252, 0.944794], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.04166756907, 1.395270077434, 8.376119770608]}, {"abc": [0.496719, 0.310635, 0.738417], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.396706242965001, 2.748636747894, 6.533543708432999]}, {"abc": [0.341119, 0.354438, 0.500157], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.948434421009, 3.2747866858699997, 4.41067148739]}, {"abc": [0.506258, 0.678694, 0.154086], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3871327541900005, 6.401098550924, 1.248613478258]}, {"abc": [0.90577, 0.170628, 0.133682], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.403532539842, 1.2063554117439999, 1.060910742348]}, {"abc": [0.700986, 0.793769, 0.354991], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.127630751149, 7.418900501750998, 3.015151208917]}, {"abc": [0.438822, 0.448746, 0.237359], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8582257265249997, 4.169980507630999, 2.0281160918519996]}, {"abc": [0.232205, 0.216943, 0.811144], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.94803331361, 1.957570492557, 7.231739334179]}, {"abc": [0.307956, 0.73798, 0.944235], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.373642490733, 7.030014613489, 8.365665429038001]}, {"abc": [0.010115, 0.625658, 0.010929], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.22599552767500006, 6.1424179269420005, 0.035510398474000004]}, {"abc": [0.937688, 0.540926, 0.727613], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.424282532979, 4.787936184251, 6.354127491712]}, {"abc": [0.851558, 0.396617, 0.996984], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.6477616325560005, 3.3950371672019997, 8.799037500738999]}, {"abc": [0.984152, 0.714865, 0.324646], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.83323766749, 6.5014432048619994, 2.711937556259]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.09972370\n_cell_length_b   8.96623788\n_cell_length_c   9.26153822\n_cell_angle_alpha   91.16284506\n_cell_angle_beta   97.22118706\n_cell_angle_gamma   86.12424310\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be50 O50'\n_cell_volume   830.07857656\n_cell_formula_units_Z   50\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  Be  Be0  1  0.43071000  0.50806000  0.69333100  1.0\n  Be  Be1  1  0.15212800  0.38555800  0.02493300  1.0\n  Be  Be2  1  0.61236000  0.84930000  0.01568200  1.0\n  Be  Be3  1  0.11172300  0.12050300  0.90233100  1.0\n  Be  Be4  1  0.72097700  0.52525800  0.07156200  1.0\n  Be  Be5  1  0.83763500  0.78799900  0.83052900  1.0\n  Be  Be6  1  0.04937200  0.25921300  0.39628200  1.0\n  Be  Be7  1  0.25487700  0.02078700  0.32609900  1.0\n  Be  Be8  1  0.75594000  0.58689200  0.55591600  1.0\n  Be  Be9  1  0.16357800  0.20872400  0.22142400  1.0\n  Be  Be10  1  0.36453600  0.16797000  0.49280100  1.0\n  Be  Be11  1  0.80008400  0.29040000  0.42271500  1.0\n  Be  Be12  1  0.32168500  0.66627600  0.18694500  1.0\n  Be  Be13  1  0.92865700  0.08228200  0.60712500  1.0\n  Be  Be14  1  0.17009900  0.47493200  0.32184700  1.0\n  Be  Be15  1  0.52323700  0.86411000  0.24000500  1.0\n  Be  Be16  1  0.94245000  0.59149700  0.09595000  1.0\n  Be  Be17  1  0.84247500  0.14050600  0.16727900  1.0\n  Be  Be18  1  0.78099000  0.95997800  0.33939100  1.0\n  Be  Be19  1  0.61204000  0.79625800  0.74477700  1.0\n  Be  Be20  1  0.59142300  0.27545400  0.22175500  1.0\n  Be  Be21  1  0.52435800  0.61273900  0.97660800  1.0\n  Be  Be22  1  0.99379300  0.00076600  0.31807100  1.0\n  Be  Be23  1  0.17209000  0.92812900  0.09600500  1.0\n  Be  Be24  1  0.39876400  0.94493700  0.58409900  1.0\n  Be  Be25  1  0.56416600  0.39247500  0.47208600  1.0\n  Be  Be26  1  0.18666900  0.71391300  0.62226900  1.0\n  Be  Be27  1  0.20648600  0.15383100  0.71580000  1.0\n  Be  Be28  1  0.82549300  0.52877100  0.77714500  1.0\n  Be  Be29  1  0.55034900  0.00628900  0.45441000  1.0\n  Be  Be30  1  0.06053000  0.40563100  0.80950400  1.0\n  Be  Be31  1  0.72400900  0.06462700  0.87198100  1.0\n  Be  Be32  1  0.51928300  0.57114600  0.22804800  1.0\n  Be  Be33  1  0.92347500  0.81449000  0.12420300  1.0\n  Be  Be34  1  0.34736900  0.73665200  0.74898500  1.0\n  Be  Be35  1  0.25676300  0.44145500  0.77681400  1.0\n  Be  Be36  1  0.92562500  0.80436700  0.55173900  1.0\n  Be  Be37  1  0.88553300  0.31412400  0.97181000  1.0\n  Be  Be38  1  0.66900800  0.29782500  0.90627200  1.0\n  Be  Be39  1  0.78199000  0.29762900  0.67250300  1.0\n  Be  Be40  1  0.12681400  0.74666700  0.34626200  1.0\n  Be  Be41  1  0.39027000  0.66017900  0.45519500  1.0\n  Be  Be42  1  0.38618900  0.09372800  0.06214200  1.0\n  Be  Be43  1  0.18809500  0.68575200  0.93205100  1.0\n  Be  Be44  1  0.61188800  0.11503800  0.65574700  1.0\n  Be  Be45  1  0.06203700  0.90883300  0.80163200  1.0\n  Be  Be46  1  0.96655600  0.61419100  0.40188600  1.0\n  Be  Be47  1  0.41477100  0.19337800  0.80573700  1.0\n  Be  Be48  1  0.02552200  0.39488200  0.58368000  1.0\n  Be  Be49  1  0.45785000  0.38612400  0.00924900  1.0\n  O  O50  1  0.40679800  0.37837100  0.82060100  1.0\n  O  O51  1  0.49362800  0.69812100  0.82301500  1.0\n  O  O52  1  0.70005000  0.89118200  0.88601500  1.0\n  O  O53  1  0.07322200  0.06850300  0.71936400  1.0\n  O  O54  1  0.95277700  0.49216300  0.70359900  1.0\n  O  O55  1  0.94249200  0.24756200  0.51616200  1.0\n  O  O56  1  0.33442600  0.79239600  0.58091400  1.0\n  O  O57  1  0.06516000  0.97714500  0.96849400  1.0\n  O  O58  1  0.58367300  0.16803300  0.81902600  1.0\n  O  O59  1  0.83414900  0.67152000  0.46222000  1.0\n  O  O60  1  0.98970900  0.67920800  0.23770700  1.0\n  O  O61  1  0.21237000  0.19827500  0.40113300  1.0\n  O  O62  1  0.15443100  0.33047000  0.69396700  1.0\n  O  O63  1  0.56742400  0.42678400  0.30333400  1.0\n  O  O64  1  0.13300900  0.91366500  0.30408600  1.0\n  O  O65  1  0.17624500  0.37747900  0.18354900  1.0\n  O  O66  1  0.64649400  0.68367400  0.08661000  1.0\n  O  O67  1  0.39417100  0.99820200  0.41466600  1.0\n  O  O68  1  0.86488000  0.45296800  0.08538300  1.0\n  O  O69  1  0.28085200  0.57121000  0.68098400  1.0\n  O  O70  1  0.48100800  0.52353500  0.54437500  1.0\n  O  O71  1  0.92839200  0.84267700  0.72187900  1.0\n  O  O72  1  0.72924100  0.40232200  0.53492100  1.0\n  O  O73  1  0.78071400  0.37630900  0.82250700  1.0\n  O  O74  1  0.61006900  0.43307500  0.99168600  1.0\n  O  O75  1  0.28433000  0.14562600  0.89937000  1.0\n  O  O76  1  0.16938300  0.50833600  0.91327800  1.0\n  O  O77  1  0.06904000  0.72678800  0.50178600  1.0\n  O  O78  1  0.73167800  0.66309900  0.71655500  1.0\n  O  O79  1  0.25706400  0.07140500  0.15942000  1.0\n  O  O80  1  0.90744000  0.97046100  0.46182200  1.0\n  O  O81  1  0.00028100  0.17101500  0.24896100  1.0\n  O  O82  1  0.74200700  0.21128100  0.28088000  1.0\n  O  O83  1  0.79375100  0.17613500  0.99745900  1.0\n  O  O84  1  0.22274500  0.76038500  0.08039500  1.0\n  O  O85  1  0.56431600  0.93644400  0.62594400  1.0\n  O  O86  1  0.53106900  0.20725300  0.51028100  1.0\n  O  O87  1  0.41576400  0.55446400  0.07927900  1.0\n  O  O88  1  0.63591700  0.93504200  0.34526300  1.0\n  O  O89  1  0.25117200  0.61785000  0.33735300  1.0\n  O  O90  1  0.85893700  0.95283900  0.19574700  1.0\n  O  O91  1  0.05151200  0.44712300  0.41773700  1.0\n  O  O92  1  0.47552200  0.23648400  0.10091700  1.0\n  O  O93  1  0.34463700  0.11061500  0.65283700  1.0\n  O  O94  1  0.19358900  0.78624600  0.79364100  1.0\n  O  O95  1  0.49398700  0.93341900  0.08143900  1.0\n  O  O96  1  0.91184600  0.71542200  0.98040300  1.0\n  O  O97  1  0.03899400  0.28855000  0.93605000  1.0\n  O  O98  1  0.45912300  0.71900700  0.29944700  1.0\n  O  O99  1  0.77893100  0.12475800  0.67917100  1.0\n", "composition": {"Be": 50.0, "O": 50.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-1244963"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.7618, "density": 2.5017335863863943, "energy_above_hull": 0.28911783939999935, "formation_energy_per_atom": -2.8137379631000012, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0019306, "volume": 830.0785765619382}, "record_id": "mp-1244963", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.099723698293632, "alpha": 91.16284506148148, "b": 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[0.531069, 0.207253, 0.510281], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.106075086793, 1.9888451280700001, 4.375812372174001]}, {"abc": [0.415764, 0.554464, 0.079279], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.311355620724, 5.099752732691, 0.436479782375]}, {"abc": [0.635917, 0.935042, 0.345263], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.485562938716999, 8.559780258294001, 2.7310408666690003]}, {"abc": [0.251172, 0.61785, 0.337353], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.51641055118, 5.590165215873, 2.9169880222110005]}, {"abc": [0.858937, 0.952839, 0.195747], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.828504701388999, 8.806685533784002, 1.2118861041780002]}, {"abc": [0.051512, 0.447123, 0.417737], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.403703607988, 3.9867849090710004, 3.7947456291440007]}, {"abc": [0.475522, 0.236484, 0.100917], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.802816931234, 2.268423269939, 0.6243742854330001]}, {"abc": [0.344637, 0.110615, 0.652837], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1118020694250004, 1.048265535782, 5.814372433572]}, {"abc": [0.193589, 0.786246, 0.793641], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7120696083409999, 7.039656742624, 7.155928888491001]}, {"abc": [0.493987, 0.933419, 0.081439], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.214485110359, 8.521285119106, 0.379657352346]}, {"abc": [0.911846, 0.715422, 0.980403], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.814447468462, 6.627615371569, 8.449111397577001]}, {"abc": [0.038994, 0.28855, 0.93605], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.08439081591000008, 2.51594365582, 8.604465272808001]}, {"abc": [0.459123, 0.719007, 0.299447], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.665632145847, 6.569162331058, 2.432062606742]}, {"abc": [0.778931, 0.124758, 0.679171], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.476076245443001, 1.31722831206, 5.791701132013]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.18743018\n_cell_length_b   10.71667164\n_cell_length_c   9.24655691\n_cell_angle_alpha   91.77530125\n_cell_angle_beta   91.79989255\n_cell_angle_gamma   90.00095416\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be50 O50'\n_cell_volume   909.51732605\n_cell_formula_units_Z   50\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  Be  Be0  1  0.15721100  0.16223100  0.81027600  1.0\n  Be  Be1  1  0.05263800  0.58789000  0.08567400  1.0\n  Be  Be2  1  0.25022100  0.07742100  0.05870000  1.0\n  Be  Be3  1  0.95311900  0.26029200  0.45421200  1.0\n  Be  Be4  1  0.82416200  0.55738900  0.87328100  1.0\n  Be  Be5  1  0.99639500  0.01735400  0.94658100  1.0\n  Be  Be6  1  0.93798100  0.09307700  0.20134400  1.0\n  Be  Be7  1  0.37907100  0.88450400  0.03738800  1.0\n  Be  Be8  1  0.01086200  0.69107100  0.67637800  1.0\n  Be  Be9  1  0.20035900  0.89221800  0.76969600  1.0\n  Be  Be10  1  0.44451200  0.04268700  0.28511100  1.0\n  Be  Be11  1  0.75478400  0.34997300  0.14968500  1.0\n  Be  Be12  1  0.21599400  0.44971300  0.25426100  1.0\n  Be  Be13  1  0.95484000  0.05844900  0.67412700  1.0\n  Be  Be14  1  0.66359700  0.48653800  0.39586700  1.0\n  Be  Be15  1  0.54376200  0.60256100  0.88149100  1.0\n  Be  Be16  1  0.06830900  0.66885000  0.37290200  1.0\n  Be  Be17  1  0.88879300  0.28913500  0.88737800  1.0\n  Be  Be18  1  0.99447200  0.85310800  0.32446100  1.0\n  Be  Be19  1  0.45964500  0.16679100  0.51790300  1.0\n  Be  Be20  1  0.15966700  0.25696200  0.00725300  1.0\n  Be  Be21  1  0.30016100  0.50983300  0.01713600  1.0\n  Be  Be22  1  0.80421600  0.72309900  0.48942400  1.0\n  Be  Be23  1  0.64057800  0.02538400  0.79332400  1.0\n  Be  Be24  1  0.24082900  0.73816300  0.61736100  1.0\n  Be  Be25  1  0.63365300  0.36911500  0.81702700  1.0\n  Be  Be26  1  0.44546400  0.63294600  0.16728500  1.0\n  Be  Be27  1  0.37285500  0.33344300  0.44158700  1.0\n  Be  Be28  1  0.86350000  0.49751800  0.59454600  1.0\n  Be  Be29  1  0.61756900  0.01421500  0.44873600  1.0\n  Be  Be30  1  0.08091100  0.43853200  0.81081500  1.0\n  Be  Be31  1  0.23241400  0.59699800  0.82858400  1.0\n  Be  Be32  1  0.50419300  0.85609800  0.55710700  1.0\n  Be  Be33  1  0.96527000  0.75918900  0.01238100  1.0\n  Be  Be34  1  0.26180900  0.90086400  0.45821600  1.0\n  Be  Be35  1  0.35177900  0.35636000  0.71516600  1.0\n  Be  Be36  1  0.76600800  0.59150700  0.15487300  1.0\n  Be  Be37  1  0.00210600  0.30198300  0.16361300  1.0\n  Be  Be38  1  0.80911300  0.93572800  0.05201500  1.0\n  Be  Be39  1  0.76371700  0.17121100  0.64660700  1.0\n  Be  Be40  1  0.16566100  0.48524000  0.54037000  1.0\n  Be  Be41  1  0.45601000  0.19827700  0.89833600  1.0\n  Be  Be42  1  0.22885400  0.77943900  0.18690800  1.0\n  Be  Be43  1  0.73672300  0.92473700  0.28434300  1.0\n  Be  Be44  1  0.75548200  0.88351900  0.64955200  1.0\n  Be  Be45  1  0.47230400  0.81504800  0.78819100  1.0\n  Be  Be46  1  0.61137500  0.75588400  0.06429900  1.0\n  Be  Be47  1  0.65935500  0.12932500  0.07835800  1.0\n  Be  Be48  1  0.93264400  0.47918000  0.34112800  1.0\n  Be  Be49  1  0.53942800  0.27824200  0.28861100  1.0\n  O  O50  1  0.28811900  0.17319600  0.93092800  1.0\n  O  O51  1  0.38471900  0.56866800  0.89830500  1.0\n  O  O52  1  0.57338500  0.09826200  0.92453300  1.0\n  O  O53  1  0.35544700  0.25824600  0.59288500  1.0\n  O  O54  1  0.95616100  0.41084100  0.48886100  1.0\n  O  O55  1  0.77988200  0.47048200  0.25744300  1.0\n  O  O56  1  0.18966900  0.88564000  0.60039500  1.0\n  O  O57  1  0.80277000  0.02454900  0.72915000  1.0\n  O  O58  1  0.62116900  0.03746200  0.28132600  1.0\n  O  O59  1  0.87132400  0.77152300  0.64449500  1.0\n  O  O60  1  0.91160400  0.72991600  0.35617200  1.0\n  O  O61  1  0.16366700  0.33214000  0.14531700  1.0\n  O  O62  1  0.21654600  0.45524200  0.70494900  1.0\n  O  O63  1  0.62366500  0.26442700  0.14833700  1.0\n  O  O64  1  0.41348800  0.74561200  0.62338700  1.0\n  O  O65  1  0.05926300  0.54133500  0.25646100  1.0\n  O  O66  1  0.57541000  0.74318400  0.90129000  1.0\n  O  O67  1  0.41851800  0.96017800  0.44663900  1.0\n  O  O68  1  0.76275800  0.28113800  0.77347600  1.0\n  O  O69  1  0.15362000  0.72007200  0.77439600  1.0\n  O  O70  1  0.58307100  0.90751800  0.70952600  1.0\n  O  O71  1  0.16844400  0.81934500  0.33638100  1.0\n  O  O72  1  0.66911900  0.50706600  0.85554600  1.0\n  O  O73  1  0.81932500  0.08089400  0.06181300  1.0\n  O  O74  1  0.41836900  0.19110700  0.34559800  1.0\n  O  O75  1  0.08419900  0.09902200  0.07111900  1.0\n  O  O76  1  0.13715400  0.51592500  0.95494500  1.0\n  O  O77  1  0.11766200  0.63264500  0.53107900  1.0\n  O  O78  1  0.93590200  0.52656000  0.74938900  1.0\n  O  O79  1  0.10583400  0.73016300  0.09024100  1.0\n  O  O80  1  0.94346000  0.22883000  0.28916800  1.0\n  O  O81  1  0.88123600  0.33989900  0.04452800  1.0\n  O  O82  1  0.61802300  0.13055900  0.55937000  1.0\n  O  O83  1  0.92841300  0.16675300  0.57280900  1.0\n  O  O84  1  0.35341400  0.00029100  0.14246200  1.0\n  O  O85  1  0.33898600  0.89221400  0.87469300  1.0\n  O  O86  1  0.74619500  0.57504300  0.50894700  1.0\n  O  O87  1  0.34020000  0.52323700  0.17579500  1.0\n  O  O88  1  0.47409500  0.32587000  0.83161400  1.0\n  O  O89  1  0.24555100  0.42153000  0.41618500  1.0\n  O  O90  1  0.71107900  0.85318300  0.13370400  1.0\n  O  O91  1  0.87683100  0.62313600  0.02523400  1.0\n  O  O92  1  0.68915900  0.87220800  0.46864600  1.0\n  O  O93  1  0.54260100  0.39081100  0.39933400  1.0\n  O  O94  1  0.08235800  0.03428900  0.79117100  1.0\n  O  O95  1  0.38939100  0.76854800  0.14016200  1.0\n  O  O96  1  0.92980100  0.88536400  0.95720200  1.0\n  O  O97  1  0.06218200  0.28290700  0.85115500  1.0\n  O  O98  1  0.60965700  0.62990700  0.15011400  1.0\n  O  O99  1  0.91309700  0.96954900  0.28774000  1.0\n", "composition": {"Be": 50.0, "O": 50.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-1245060"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.2425, "density": 2.283228031888253, "energy_above_hull": 0.32693400630000014, "formation_energy_per_atom": -2.7759217962000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0041111, "volume": 909.5173260497385}, "record_id": "mp-1245060", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.187430184047985, "alpha": 91.77530125475066, "b": 10.716671643614962, "beta": 91.79989254959777, "c": 9.246556911830316, "gamma": 90.00095416179315, "matrix": [[9.186254, -0.019464, -0.145712], [0.019985, 10.715456, -0.16017], [-0.144143, -0.148042, 9.244248]], "pbc": [true, true, true], "volume": 909.5173260497385}, "properties": {}, "sites": [{"abc": [0.157211, 0.162231, 0.810276], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.3306267506610001, 1.6153643078399997, 7.441500223946001]}, {"abc": [0.052638, 0.58789, 0.085674], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.48294571231999994, 6.2858015315, 0.6901593735960001]}, {"abc": [0.250221, 0.077421, 0.0587], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.2916797267190003, 0.816040952032, 0.49377663367800007]}, {"abc": [0.953119, 0.260292, 0.454212], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [8.69532368153, 2.7033535120320002, 4.018276527208]}, {"abc": [0.824162, 0.557389, 0.873281], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [7.4562235451299985, 5.827353549414, 7.863458848214001]}, {"abc": [0.996395, 0.017354, 0.946581], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [9.017041348937, 0.026428446741999984, 8.602463217668001]}, {"abc": [0.937981, 0.093077, 0.201344], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [8.589369528827001, 0.9492982674799998, 1.7096906387500002]}, {"abc": [0.379071, 0.884504, 0.037388], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.49453008399, 9.464950461584, 0.14871774499200002]}, {"abc": [0.010862, 0.691071, 0.676378], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 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[0.929801, 0.885364, 0.957202], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.421108187108, 9.327275240836, 8.571320758904001]}, {"abc": [0.062182, 0.282907, 0.851155], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.45418550745800007, 2.904260511634, 7.813914028666001]}, {"abc": [0.609657, 0.629907, 0.150114], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.591414863971, 6.715651201956, 1.197964499298]}, {"abc": [0.913097, 0.969549, 0.28774], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.365841698583, 10.328789524256, 2.3715980661260003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.45068061\n_cell_length_b   9.48171777\n_cell_length_c   9.59736709\n_cell_angle_alpha   89.28889606\n_cell_angle_beta   89.66927079\n_cell_angle_gamma   89.17409147\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO\n_chemical_formula_sum   'Be50 O50'\n_cell_volume   859.83842571\n_cell_formula_units_Z   50\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  Be  Be0  1  0.38659600  0.96264700  0.01472100  1.0\n  Be  Be1  1  0.02174400  0.20541700  0.40897800  1.0\n  Be  Be2  1  0.32110100  0.63292700  0.17216500  1.0\n  Be  Be3  1  0.73857000  0.72992700  0.11986200  1.0\n  Be  Be4  1  0.25504500  0.52919300  0.68502100  1.0\n  Be  Be5  1  0.47652200  0.47267900  0.72483000  1.0\n  Be  Be6  1  0.74925600  0.54630800  0.64545900  1.0\n  Be  Be7  1  0.34037000  0.56662600  0.43387900  1.0\n  Be  Be8  1  0.30264000  0.11358000  0.81588800  1.0\n  Be  Be9  1  0.61425900  0.99084400  0.20351100  1.0\n  Be  Be10  1  0.61804100  0.59546700  0.30882800  1.0\n  Be  Be11  1  0.86651800  0.10599900  0.24389400  1.0\n  Be  Be12  1  0.11351400  0.68897400  0.34241500  1.0\n  Be  Be13  1  0.12108000  0.72781400  0.56757700  1.0\n  Be  Be14  1  0.53655100  0.76094300  0.03856600  1.0\n  Be  Be15  1  0.08194600  0.88317600  0.81776300  1.0\n  Be  Be16  1  0.51623800  0.00639300  0.51693300  1.0\n  Be  Be17  1  0.03946700  0.65150200  0.07907700  1.0\n  Be  Be18  1  0.75165200  0.31382900  0.60614700  1.0\n  Be  Be19  1  0.98245600  0.48002800  0.73036600  1.0\n  Be  Be20  1  0.64581000  0.11421200  0.76230200  1.0\n  Be  Be21  1  0.55444100  0.20527000  0.39634000  1.0\n  Be  Be22  1  0.90775900  0.55339600  0.25763000  1.0\n  Be  Be23  1  0.78630000  0.08934300  0.52931300  1.0\n  Be  Be24  1  0.64573200  0.37016800  0.85949200  1.0\n  Be  Be25  1  0.47325700  0.95469700  0.73700000  1.0\n  Be  Be26  1  0.77504800  0.68128700  0.84249900  1.0\n  Be  Be27  1  0.23146900  0.97512800  0.58642000  1.0\n  Be  Be28  1  0.58400600  0.47817700  0.06102400  1.0\n  Be  Be29  1  0.31486900  0.12451900  0.34357800  1.0\n  Be  Be30  1  0.02355400  0.46603700  0.50176300  1.0\n  Be  Be31  1  0.02273400  0.18309400  0.87945600  1.0\n  Be  Be32  1  0.22551800  0.17097200  0.07897800  1.0\n  Be  Be33  1  0.02645200  0.32512500  0.14971800  1.0\n  Be  Be34  1  0.90267800  0.84069300  0.25511000  1.0\n  Be  Be35  1  0.24910100  0.66579600  0.91805000  1.0\n  Be  Be36  1  0.38164100  0.34946200  0.25682400  1.0\n  Be  Be37  1  0.12934300  0.24825700  0.64617900  1.0\n  Be  Be38  1  0.20619400  0.82562300  0.07478200  1.0\n  Be  Be39  1  0.23249400  0.36517100  0.83969600  1.0\n  Be  Be40  1  0.87845400  0.47015300  0.98344800  1.0\n  Be  Be41  1  0.65804200  0.82843300  0.40026800  1.0\n  Be  Be42  1  0.65947600  0.23849800  0.06820700  1.0\n  Be  Be43  1  0.79098300  0.34209600  0.33994900  1.0\n  Be  Be44  1  0.69592000  0.85789300  0.66382100  1.0\n  Be  Be45  1  0.39597300  0.25173100  0.58839600  1.0\n  Be  Be46  1  0.45844200  0.30080100  0.96630900  1.0\n  Be  Be47  1  0.04418900  0.02897900  0.05102300  1.0\n  Be  Be48  1  0.41738600  0.74142300  0.52925900  1.0\n  Be  Be49  1  0.04823500  0.96460300  0.39916400  1.0\n  O  O50  1  0.23318200  0.52791800  0.85300400  1.0\n  O  O51  1  0.89885500  0.69804300  0.15919000  1.0\n  O  O52  1  0.12716700  0.85751100  0.66314200  1.0\n  O  O53  1  0.50375000  0.13252600  0.63510800  1.0\n  O  O54  1  0.73810300  0.70295400  0.68375300  1.0\n  O  O55  1  0.59199400  0.62346000  0.14938600  1.0\n  O  O56  1  0.03195600  0.54342000  0.35995900  1.0\n  O  O57  1  0.05525900  0.20518500  0.04168700  1.0\n  O  O58  1  0.75715800  0.49734400  0.31350800  1.0\n  O  O59  1  0.36720900  0.97301800  0.85672500  1.0\n  O  O60  1  0.87174500  0.44565300  0.59457900  1.0\n  O  O61  1  0.41272300  0.28837000  0.42513100  1.0\n  O  O62  1  0.00155400  0.47760200  0.09133300  1.0\n  O  O63  1  0.70458000  0.25155800  0.44558700  1.0\n  O  O64  1  0.40764200  0.89551200  0.59045000  1.0\n  O  O65  1  0.36353900  0.71561000  0.02597400  1.0\n  O  O66  1  0.30436700  0.23614300  0.93425900  1.0\n  O  O67  1  0.68575200  0.94022200  0.51747800  1.0\n  O  O68  1  0.72478000  0.85454600  0.25582200  1.0\n  O  O69  1  0.63121500  0.94717400  0.77630700  1.0\n  O  O70  1  0.19726000  0.03329400  0.42284800  1.0\n  O  O71  1  0.25042100  0.70536700  0.44891600  1.0\n  O  O72  1  0.78393000  0.16642600  0.67782400  1.0\n  O  O73  1  0.16892100  0.70263100  0.18407800  1.0\n  O  O74  1  0.51031100  0.33209900  0.12938200  1.0\n  O  O75  1  0.26300900  0.23413600  0.22149400  1.0\n  O  O76  1  0.50376900  0.46012200  0.90228200  1.0\n  O  O77  1  0.36132900  0.51714200  0.28161200  1.0\n  O  O78  1  0.11236400  0.76395500  0.94391100  1.0\n  O  O79  1  0.02004500  0.01945600  0.88271200  1.0\n  O  O80  1  0.92268100  0.07330700  0.43357900  1.0\n  O  O81  1  0.59841100  0.20988400  0.90267600  1.0\n  O  O82  1  0.71461000  0.12722100  0.17668900  1.0\n  O  O83  1  0.89018500  0.55670200  0.84861800  1.0\n  O  O84  1  0.51595500  0.92027200  0.09573700  1.0\n  O  O85  1  0.09864600  0.56551400  0.62679400  1.0\n  O  O86  1  0.40009600  0.58965700  0.61358700  1.0\n  O  O87  1  0.64067500  0.42303700  0.69233000  1.0\n  O  O88  1  0.33340900  0.36429100  0.69302700  1.0\n  O  O89  1  0.96459700  0.98201000  0.18514700  1.0\n  O  O90  1  0.49505800  0.05491200  0.35308000  1.0\n  O  O91  1  0.93403500  0.27034400  0.27520700  1.0\n  O  O92  1  0.55649300  0.70290300  0.42195900  1.0\n  O  O93  1  0.22980800  0.99043000  0.08304300  1.0\n  O  O94  1  0.22518600  0.11957200  0.67512200  1.0\n  O  O95  1  0.69559600  0.74371000  0.96337600  1.0\n  O  O96  1  0.06470200  0.31782800  0.78584600  1.0\n  O  O97  1  0.08870100  0.30753900  0.50624900  1.0\n  O  O98  1  0.74032900  0.39105400  0.00807300  1.0\n  O  O99  1  0.00469400  0.80887300  0.39478100  1.0\n", "composition": {"Be": 50.0, "O": 50.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO", "identifiers": {"materials_project_id": "mp-1245079"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.3210999999999995, "density": 2.415146139349008, "energy_above_hull": 0.3105528526999999, "formation_energy_per_atom": -2.7923029498000007, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0009099, "volume": 859.8384257130539}, "record_id": "mp-1245079", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.450680606125148, "alpha": 89.28889606438707, "b": 9.481717774403224, "beta": 89.66927079205269, "c": 9.597367094968599, "gamma": 89.17409146905936, "matrix": [[9.450369, 0.069923, 0.03163], [0.066333, 9.481312, 0.057399], [0.022829, 0.060856, 9.597147]], "pbc": [true, true, true], "volume": 859.8384257130539}, "properties": {}, "sites": [{"abc": [0.386596, 0.962647, 0.014721], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.717666183084, 9.155084366148001, 0.20876260761999998]}, {"abc": [0.021744, 0.205417, 0.408978], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.228451308159, 1.974031837984, 3.937500478869]}, {"abc": [0.321101, 0.632927, 0.172165], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.0804372377450004, 6.033907978687001, 1.6987786147580002]}, {"abc": [0.73857, 0.729927, 0.119862], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [7.030913609619, 6.979602976206, 1.215591282687]}, {"abc": [0.255045, 0.529193, 0.685021], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.461010665283, 5.076965090727, 6.612689457444]}, {"abc": [0.476522, 0.472679, 0.72483], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.551210096795, 4.559047177134, 6.998503752791]}, {"abc": [0.749256, 0.546308, 0.645459], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [7.131719107539, 5.271386876288001, 6.249621405645]}, {"abc": [0.34037, 0.566626, 0.433879], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.2641131226790003, 5.422561725246, 4.207290212087]}, {"abc": [0.30264, 0.11358, 0.815888], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.8862196834520004, 1.147700593808, 7.846288953156]}, {"abc": [0.614259, 0.990844, 0.203511], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [5.875345819242, 9.449836804801, 2.029427450043]}, {"abc": [0.618041, 0.595467, 0.308828], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [5.887264854051999, 5.707817730315001, 3.0175955608789997]}, {"abc": [0.866518, 0.105999, 0.243894], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [8.201513932934999, 1.080441542066, 2.374178771359]}, {"abc": [0.113514, 0.688974, 0.342415], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.1262678910430002, 6.56115270055, 3.329343956451]}, {"abc": [0.12108, 0.727814, 0.567577], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.205485979915, 6.943638354720001, 5.492725459004999]}, {"abc": [0.536551, 0.760943, 0.038566], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [5.121960992552001, 7.2546022252850015, 0.43077204658900003]}, {"abc": [0.081946, 0.883176, 0.817763], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.8516723632090001, 8.429162902198, 7.901477093365]}, {"abc": [0.516238, 0.006393, 0.516933], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.890864722148, 0.12816941193800002, 4.977777549898]}, {"abc": [0.039467, 0.651502, 0.079077], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.41799904432199997, 6.184665691577001, 0.7975574978269999]}, {"abc": [0.751652, 0.313829, 0.606147], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [7.138043708508, 3.064956108276, 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{"cif": "# generated using pymatgen\ndata_BeO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.68032448\n_cell_length_b   8.01705723\n_cell_length_c   5.46167298\n_cell_angle_alpha   89.99108867\n_cell_angle_beta   90.15288158\n_cell_angle_gamma   109.26086492\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO2\n_chemical_formula_sum   'Be4 O8'\n_cell_volume   152.12804770\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  Be  Be0  1  0.76644300  0.55852400  0.11172100  1.0\n  Be  Be1  1  0.73397600  0.44146200  0.61162900  1.0\n  Be  Be2  1  0.22065700  0.92967700  0.88938800  1.0\n  Be  Be3  1  0.27904400  0.07045400  0.38948100  1.0\n  O  O4  1  0.67968900  0.51665100  0.37274200  1.0\n  O  O5  1  0.82058200  0.48357800  0.87295400  1.0\n  O  O6  1  0.22039700  0.96794800  0.62272100  1.0\n  O  O7  1  0.27847800  0.03201900  0.12273100  1.0\n  O  O8  1  0.74006100  0.75680000  0.99550100  1.0\n  O  O9  1  0.76090000  0.24309900  0.49597100  1.0\n  O  O10  1  0.39600100  0.76944900  0.00728400  1.0\n  O  O11  1  0.10377200  0.23034000  0.50787600  1.0\n", "composition": {"Be": 4.0, "O": 8.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO2", "identifiers": {"materials_project_id": "mp-1182215"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.31089999999999995, "density": 1.7906057138903557, "energy_above_hull": 0.7114552158333334, "formation_energy_per_atom": -1.357115319166666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003274, "volume": 152.12804770474412}, "record_id": "mp-1182215", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6803244835389175, "alpha": 89.99108866851614, "b": 8.017057229025811, "beta": 90.15288158270904, "c": 5.461672975705338, "gamma": 109.26086491922378, "matrix": [[3.630094, -0.605944, -0.006142], [-1.362415, 7.900445, 0.000885], [-0.005655, -0.000725, 5.46167]], "pbc": [true, true, true], "volume": 152.1280477047441}, "properties": {}, "sites": [{"abc": [0.766443, 0.558524, 0.111721], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.020686877927, 3.9480856082630007, 0.6059700349039999]}, {"abc": [0.733976, 0.441462, 0.611629], "label": "Be", "properties": {"magmom": 0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.059488661019, 3.0425544662210005, 3.3363983737079996]}, {"abc": [0.220657, 0.929677, 0.889388], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [-0.4706297273369999, 7.210511414757, 4.857011246810999]}, {"abc": [0.279044, 0.070454, 0.389481], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.9147658486710002, 0.38725054076900006, 2.1255651568119998]}, {"abc": [0.679689, 0.516651, 0.372742], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.761334032591, 3.6696491003289995, 2.032076385437]}, {"abc": [0.820582, 0.483578, 0.872954], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3150193189680004, 3.322621761152, 4.763174625066]}, {"abc": [0.220397, 0.967948, 0.622721], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.5222065343569999, 7.513220224367001, 3.400599559676]}, {"abc": [0.278478, 0.032019, 0.122731], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.966584107242, 0.08413329524799996, 0.6686341457089999]}, {"abc": [0.740061, 0.7568, 0.995501], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.649785765579, 5.529899515191, 5.433222260008]}, {"abc": [0.7609, 0.243099, 0.495971], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.42813208451, 1.4591679104800002, 2.704371626385]}, {"abc": [0.396001, 0.769449, 0.007284], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.38917080373900004, 5.839029793961, 0.03803152850299999]}, {"abc": [0.103772, 0.23034, 0.507876], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.060011404688000064, 1.756540270432, 2.773417596196]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2yb", "number": 4, "point_group": "2", "symbol": "P2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.71379700\n_cell_length_b   6.30546400\n_cell_length_c   4.82056800\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   BeO2\n_chemical_formula_sum   'Be4 O8'\n_cell_volume   112.88426902\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  Be  Be0  1  0.90295500  0.60240800  0.07400300  1.0\n  Be  Be1  1  0.59704500  0.39759200  0.57400300  1.0\n  Be  Be2  1  0.40295500  0.89759200  0.92599700  1.0\n  Be  Be3  1  0.09704500  0.10240800  0.42599700  1.0\n  O  O4  1  0.92661900  0.50183000  0.38476800  1.0\n  O  O5  1  0.57338100  0.49817000  0.88476800  1.0\n  O  O6  1  0.42661900  0.99817000  0.61523200  1.0\n  O  O7  1  0.07338100  0.00183000  0.11523200  1.0\n  O  O8  1  0.77131200  0.85093400  0.09359600  1.0\n  O  O9  1  0.72868800  0.14906600  0.59359600  1.0\n  O  O10  1  0.27131200  0.64906600  0.90640400  1.0\n  O  O11  1  0.22868800  0.35093400  0.40640400  1.0\n", "composition": {"Be": 4.0, "O": 8.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO2", "identifiers": {"materials_project_id": "mp-1182269"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.237, "density": 2.4131028515221695, "energy_above_hull": 0.4878005991666674, "formation_energy_per_atom": -1.5807699358333327, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001538, "volume": 112.88426901956146}, "record_id": "mp-1182269", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.713797, "alpha": 90.0, "b": 6.305464, "beta": 90.0, "c": 4.820568, "gamma": 90.0, "matrix": [[3.713797, 0.0, 0.0], [0.0, 6.305464, 0.0], [0.0, 0.0, 4.820568]], "pbc": [true, true, true], "volume": 112.88426901956146}, "properties": {}, "sites": [{"abc": [0.902955, 0.602408, 0.074003], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.353391570135, 3.798461957312, 0.35673649370399996]}, {"abc": [0.597045, 0.397592, 0.574003], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.2173039298650004, 2.5070020426879998, 2.767020493704]}, {"abc": [0.402955, 0.897592, 0.925997], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.496493070135, 5.659734042687999, 4.463831506296]}, {"abc": [0.097045, 0.102408, 0.425997], "label": "Be", "properties": {"magmom": -0.0}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.360405429865, 0.645729957312, 2.053547506296]}, {"abc": [0.926619, 0.50183, 0.384768], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.441274862343, 3.1642709991199998, 1.8548003082239999]}, {"abc": [0.573381, 0.49817, 0.884768], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.129420637657, 3.14119300088, 4.265084308224]}, {"abc": [0.426619, 0.99817, 0.615232], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.584376362343, 6.29392500088, 2.9657676917759996]}, {"abc": [0.073381, 0.00183, 0.115232], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.272522137657, 0.011538999119999999, 0.555483691776]}, {"abc": [0.771312, 0.850934, 0.093596], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.864496191664, 5.365533703375999, 0.45118588252799996]}, {"abc": [0.728688, 0.149066, 0.593596], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.706199308336, 0.939930296624, 2.861469882528]}, {"abc": [0.271312, 0.649066, 0.906404], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.007597691664, 4.092662296624, 4.369382117472]}, {"abc": [0.228688, 0.350934, 0.406404], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.849300808336, 2.212801703376, 1.959098117472]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2ac 2ab", "number": 19, "point_group": "222", "symbol": "P2_12_12_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.20559400\n_cell_length_b   4.31471800\n_cell_length_c   8.13536400\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   BeO2\n_chemical_formula_sum   'Be4 O8'\n_cell_volume   147.62392572\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  Be  Be0  1  0.45740000  0.31869600  0.12586500  1.0\n  Be  Be1  1  0.04260000  0.68130400  0.62586500  1.0\n  Be  Be2  1  0.54260000  0.81869600  0.37413500  1.0\n  Be  Be3  1  0.95740000  0.18130400  0.87413500  1.0\n  O  O4  1  0.18574800  0.13515100  0.02974000  1.0\n  O  O5  1  0.31425200  0.86484900  0.52974000  1.0\n  O  O6  1  0.81425200  0.63515100  0.47026000  1.0\n  O  O7  1  0.68574800  0.36484900  0.97026000  1.0\n  O  O8  1  0.62759900  0.11022700  0.26085900  1.0\n  O  O9  1  0.87240100  0.88977300  0.76085900  1.0\n  O  O10  1  0.37240100  0.61022700  0.23914100  1.0\n  O  O11  1  0.12759900  0.38977300  0.73914100  1.0\n", "composition": {"Be": 4.0, "O": 8.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO2", "identifiers": {"materials_project_id": "mp-1214161"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.8452385013229478, "energy_above_hull": 0.6428070808333333, "formation_energy_per_atom": -1.4257634541666662, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.9963318, "volume": 147.62392572439862}, "record_id": "mp-1214161", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.205594, "alpha": 90.0, "b": 4.314718, "beta": 90.0, "c": 8.135364, "gamma": 90.0, "matrix": [[4.205594, 0.0, 0.0], [0.0, 4.314718, 0.0], [0.0, 0.0, 8.135364]], "pbc": [true, true, true], "volume": 147.62392572439862}, "properties": {}, "sites": [{"abc": [0.4574, 0.318696, 0.125865], "label": "Be", "properties": {"magmom": -0.03}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.9236386955999998, 1.3750833677279999, 1.02395758986]}, {"abc": [0.0426, 0.681304, 0.625865], "label": "Be", "properties": {"magmom": -0.03}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.17915830439999997, 2.939634632272, 5.09163958986]}, {"abc": [0.5426, 0.818696, 0.374135], "label": "Be", "properties": {"magmom": -0.03}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.2819553044, 3.532442367728, 3.04372441014]}, {"abc": [0.9574, 0.181304, 0.874135], "label": "Be", "properties": {"magmom": -0.03}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.0264356956, 0.782275632272, 7.111406410139999]}, {"abc": [0.185748, 0.135151, 0.02974], "label": "O", "properties": {"magmom": 0.853}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7811806743119999, 0.583138452418, 0.24194572535999997]}, {"abc": [0.314252, 0.864849, 0.52974], "label": "O", "properties": {"magmom": 0.853}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3216163256879998, 3.731579547582, 4.3096277253599995]}, {"abc": [0.814252, 0.635151, 0.47026], "label": "O", "properties": {"magmom": 0.853}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4244133256879996, 2.740497452418, 3.8257362746399997]}, {"abc": [0.685748, 0.364849, 0.97026], "label": "O", "properties": {"magmom": 0.853}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.883977674312, 1.574220547582, 7.893418274639999]}, {"abc": [0.627599, 0.110227, 0.260859], "label": "O", "properties": {"magmom": 0.837}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.639426588806, 0.475598420986, 2.1221829176759996]}, {"abc": [0.872401, 0.889773, 0.760859], "label": "O", "properties": {"magmom": 0.837}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6689644111939996, 3.839119579014, 6.189864917675999]}, {"abc": [0.372401, 0.610227, 0.239141], "label": "O", "properties": {"magmom": 0.837}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5661674111939998, 2.632957420986, 1.9454990823239997]}, {"abc": [0.127599, 0.389773, 0.739141], "label": "O", "properties": {"magmom": 0.837}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5366295888059999, 1.681760579014, 6.0131810823239995]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2ac 2ab", "number": 19, "point_group": "222", "symbol": "P2_12_12_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.05816400\n_cell_length_b   8.37355300\n_cell_length_c   10.61351629\n_cell_angle_alpha   81.16024955\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO2\n_chemical_formula_sum   'Be12 O24'\n_cell_volume   444.19385039\n_cell_formula_units_Z   12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Be  Be0  1  0.30086400  0.51286400  0.42082500  1.0\n  Be  Be1  1  0.80086400  0.48713600  0.57917500  1.0\n  Be  Be2  1  0.52201400  0.71501500  0.17154200  1.0\n  Be  Be3  1  0.02201400  0.28498500  0.82845800  1.0\n  Be  Be4  1  0.02730200  0.90857700  0.17571700  1.0\n  Be  Be5  1  0.52730200  0.09142300  0.82428300  1.0\n  Be  Be6  1  0.29261300  0.98482000  0.57898600  1.0\n  Be  Be7  1  0.79261300  0.01518000  0.42101400  1.0\n  Be  Be8  1  0.22981600  0.41859900  0.15243800  1.0\n  Be  Be9  1  0.72981600  0.58140100  0.84756200  1.0\n  Be  Be10  1  0.23823500  0.76684600  0.84271100  1.0\n  Be  Be11  1  0.73823500  0.23315400  0.15728900  1.0\n  O  O12  1  0.31412200  0.85574600  0.14117700  1.0\n  O  O13  1  0.81412200  0.14425400  0.85882300  1.0\n  O  O14  1  0.24836000  0.83190000  0.69088300  1.0\n  O  O15  1  0.74836000  0.16810000  0.30911700  1.0\n  O  O16  1  0.52199100  0.95397700  0.48438400  1.0\n  O  O17  1  0.02199100  0.04602300  0.51561600  1.0\n  O  O18  1  0.38607400  0.92231400  0.88229700  1.0\n  O  O19  1  0.88607400  0.07768600  0.11770300  1.0\n  O  O20  1  0.94121700  0.37302600  0.10851300  1.0\n  O  O21  1  0.44121700  0.62697400  0.89148700  1.0\n  O  O22  1  0.23488600  0.41404500  0.30569000  1.0\n  O  O23  1  0.73488600  0.58595500  0.69431000  1.0\n  O  O24  1  0.53440100  0.44886700  0.51279700  1.0\n  O  O25  1  0.03440100  0.55113300  0.48720300  1.0\n  O  O26  1  0.44116000  0.28678100  0.12940700  1.0\n  O  O27  1  0.94116000  0.71321900  0.87059300  1.0\n  O  O28  1  0.81458000  0.78071100  0.15077600  1.0\n  O  O29  1  0.31458000  0.21928900  0.84922400  1.0\n  O  O30  1  0.39460100  0.57978800  0.09580300  1.0\n  O  O31  1  0.89460100  0.42021200  0.90419700  1.0\n  O  O32  1  0.94746800  0.91694000  0.32223500  1.0\n  O  O33  1  0.44746800  0.08306000  0.67776500  1.0\n  O  O34  1  0.44229600  0.64930600  0.31828300  1.0\n  O  O35  1  0.94229600  0.35069400  0.68171700  1.0\n", "composition": {"Be": 12.0, "O": 24.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO2", "identifiers": {"materials_project_id": "mp-1214291"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.8397464388106448, "energy_above_hull": 0.636844093333333, "formation_energy_per_atom": -1.4317264416666673, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 20.7850798, "volume": 444.1938503860361}, "record_id": "mp-1214291", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.058164, "alpha": 81.1602495485154, "b": 8.373553, "beta": 90.0, "c": 10.613516286115408, "gamma": 90.0, "matrix": [[5.058164, 0.0, 0.0], [0.0, 8.373553, 0.0], [0.0, 1.630994, 10.487449]], "pbc": [true, true, true], "volume": 444.1938503860361}, "properties": {}, "sites": [{"abc": [0.300864, 0.512864, 0.420825], "label": "Be", "properties": {"magmom": -0.035}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.521819453696, 4.980856935842, 4.413380725425]}, {"abc": [0.800864, 0.487136, 0.579175], "label": "Be", "properties": {"magmom": -0.035}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.0509014536959995, 5.023690064158, 6.074068274575]}, {"abc": [0.522014, 0.715015, 0.171542], "label": "Be", "properties": {"magmom": -0.026}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.6404324222959996, 6.266999971042999, 1.799037976358]}, {"abc": [0.022014, 0.284985, 0.828458], "label": "Be", "properties": {"magmom": -0.026}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.11135042229599999, 3.7375470289569996, 8.688411023642]}, {"abc": [0.027302, 0.908577, 0.175717], "label": "Be", "properties": {"magmom": -0.034}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.13809799352799998, 7.894611036779, 1.842823075933]}, {"abc": [0.527302, 0.091423, 0.824283], "label": "Be", "properties": {"magmom": -0.034}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.6671799935280003, 2.109935963221, 8.644625924067]}, {"abc": [0.292613, 0.98482, 0.578986], "label": "Be", "properties": {"magmom": -0.037}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.480084542532, 9.190765157544, 6.072086146714]}, {"abc": [0.792613, 0.01518, 0.421014], "label": "Be", "properties": {"magmom": -0.037}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.009166542532, 0.813781842456, 4.415362853286]}, {"abc": [0.229816, 0.418599, 0.152438], "label": "Be", "properties": {"magmom": -0.021}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.1624470178239998, 3.7537863756189997, 1.5986857506619998]}, {"abc": [0.729816, 0.581401, 0.847562], "label": "Be", "properties": {"magmom": -0.021}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.6915290178239997, 6.250760624381, 8.888763249338]}, {"abc": [0.238235, 0.766846, 0.842711], "label": "Be", "properties": {"magmom": -0.027}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.20503170054, 7.795682208572, 8.837888634239]}, {"abc": [0.738235, 0.233154, 0.157289], "label": "Be", "properties": {"magmom": -0.027}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.7341137005399996, 2.2088647914279997, 1.649560365761]}, {"abc": [0.314122, 0.855746, 0.141177], "label": "O", "properties": {"magmom": 0.774}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.588880592008, 7.395893325476, 1.480586587473]}, {"abc": [0.814122, 0.144254, 0.858823], "label": "O", "properties": {"magmom": 0.774}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.117962592007999, 2.608653674524, 9.006862412527]}, {"abc": [0.24836, 0.8319, 0.690883], "label": "O", "properties": {"magmom": 0.865}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.25624561104, 8.092784768402, 7.245600227467]}, {"abc": [0.74836, 0.1681, 0.309117], "label": "O", "properties": {"magmom": 0.865}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.78532761104, 1.9117622315979999, 3.241848772533]}, {"abc": [0.521991, 0.953977, 0.484384], "label": "O", "properties": {"magmom": 0.732}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6403160845239997, 8.778204367976999, 5.079952496415999]}, {"abc": [0.021991, 0.046023, 0.515616], "label": "O", "properties": {"magmom": 0.732}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.111234084524, 1.226342632023, 5.4074965035839995]}, {"abc": [0.386074, 0.922314, 0.882297], "label": "O", "properties": {"magmom": 0.92}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9528256081359998, 9.162066274859999, 9.253044790353]}, {"abc": [0.886074, 0.077686, 0.117703], "label": "O", "properties": {"magmom": 0.92}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.481907608136, 0.8424807251399999, 1.234404209647]}, {"abc": [0.941217, 0.373026, 0.108513], "label": "O", "properties": {"magmom": 0.083}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.760829945587999, 3.3005370333, 1.138024553337]}, {"abc": [0.441217, 0.626974, 0.891487], "label": "O", "properties": {"magmom": 0.083}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.231747945588, 6.7040099667, 9.349424446663]}, {"abc": [0.234886, 0.414045, 0.30569], "label": "O", "properties": {"magmom": 0.787}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1880919093039999, 3.965606307745, 3.20590828481]}, {"abc": [0.734886, 0.585955, 0.69431], "label": "O", "properties": {"magmom": 0.787}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.717173909304, 6.038940692255, 7.281540715189999]}, {"abc": [0.534401, 0.448867, 0.512797], "label": "O", "properties": {"magmom": 0.724}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7030878997639998, 4.594980444669, 5.377932384853]}, {"abc": [0.034401, 0.551133, 0.487203], "label": "O", "properties": {"magmom": 0.724}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.174005899764, 5.409566555331, 5.109516615147]}, {"abc": [0.44116, 0.286781, 0.129407], "label": "O", "properties": {"magmom": 0.808}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.23145963024, 2.612437943451, 1.3571493127429999]}, {"abc": [0.94116, 0.713219, 0.870593], "label": "O", "properties": {"magmom": 0.808}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.76054163024, 7.392109056549, 9.130299687256999]}, {"abc": [0.81458, 0.780711, 0.150776], "label": "O", "properties": {"magmom": 0.781}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.12027923112, 6.783239687527, 1.5812556104239999]}, {"abc": [0.31458, 0.219289, 0.849224], "label": "O", "properties": {"magmom": 0.781}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59119723112, 3.221307312473, 8.906193389576]}, {"abc": [0.394601, 0.579788, 0.095803], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9959565725639998, 5.011139664946, 1.004729076547]}, {"abc": [0.894601, 0.420212, 0.904197], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.525038572563999, 4.993407335054, 9.482719923453]}, {"abc": [0.947468, 0.91694, 0.322235], "label": "O", "properties": {"magmom": 0.945}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.792448528752, 8.203609039409999, 3.379423128515]}, {"abc": [0.447468, 0.08306, 0.677765], "label": "O", "properties": {"magmom": 0.945}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.263366528752, 1.80093796059, 7.108025871484999]}, {"abc": [0.442296, 0.649306, 0.318283], "label": "O", "properties": {"magmom": 0.889}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.237205704544, 5.956115867519999, 3.3379767300669996]}, {"abc": [0.942296, 0.350694, 0.681717], "label": "O", "properties": {"magmom": 0.889}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.766287704544, 4.04843113248, 7.149472269933]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2yb", "number": 4, "point_group": "2", "symbol": "P2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BeO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.78906918\n_cell_length_b   8.05281638\n_cell_length_c   9.71646187\n_cell_angle_alpha   84.28509097\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BeO2\n_chemical_formula_sum   'Be12 O24'\n_cell_volume   372.85768484\n_cell_formula_units_Z   12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Be  Be0  1  0.38125571  0.51733833  0.40778012  1.0\n  Be  Be1  1  0.88125571  0.48266167  0.59221988  1.0\n  Be  Be2  1  0.51593945  0.71978824  0.13580069  1.0\n  Be  Be3  1  0.01593945  0.28021176  0.86419931  1.0\n  Be  Be4  1  0.00873676  0.91768053  0.13039323  1.0\n  Be  Be5  1  0.50873676  0.08231947  0.86960677  1.0\n  Be  Be6  1  0.30390628  0.98218129  0.59336296  1.0\n  Be  Be7  1  0.80390628  0.01781871  0.40663704  1.0\n  Be  Be8  1  0.20339113  0.41698802  0.12927091  1.0\n  Be  Be9  1  0.70339113  0.58301198  0.87072909  1.0\n  Be  Be10  1  0.19673697  0.77980959  0.86834478  1.0\n  Be  Be11  1  0.69673697  0.22019041  0.13165522  1.0\n  O  O12  1  0.33982977  0.89589762  0.09940369  1.0\n  O  O13  1  0.83982977  0.10410238  0.90059631  1.0\n  O  O14  1  0.21083590  0.84193310  0.71208211  1.0\n  O  O15  1  0.71083590  0.15806690  0.28791789  1.0\n  O  O16  1  0.55156146  0.93399102  0.49495615  1.0\n  O  O17  1  0.05156146  0.06600898  0.50504385  1.0\n  O  O18  1  0.35332861  0.91991437  0.94894878  1.0\n  O  O19  1  0.85332861  0.08008563  0.05105122  1.0\n  O  O20  1  0.87361704  0.39547425  0.09670933  1.0\n  O  O21  1  0.37361704  0.60452575  0.90329067  1.0\n  O  O22  1  0.27128706  0.41868210  0.28497534  1.0\n  O  O23  1  0.77128706  0.58131790  0.71502466  1.0\n  O  O24  1  0.62612092  0.43134711  0.50029149  1.0\n  O  O25  1  0.12612092  0.56865289  0.49970851  1.0\n  O  O26  1  0.37455099  0.25644165  0.06982031  1.0\n  O  O27  1  0.87455099  0.74355835  0.93017969  1.0\n  O  O28  1  0.83898301  0.75521588  0.07344694  1.0\n  O  O29  1  0.33898301  0.24478412  0.92655306  1.0\n  O  O30  1  0.36055571  0.58021830  0.05358064  1.0\n  O  O31  1  0.86055571  0.41978170  0.94641936  1.0\n  O  O32  1  0.93010086  0.92220065  0.28508450  1.0\n  O  O33  1  0.43010086  0.07779935  0.71491550  1.0\n  O  O34  1  0.49126236  0.65512744  0.29113374  1.0\n  O  O35  1  0.99126236  0.34487256  0.70886626  1.0\n", "composition": {"Be": 12.0, "O": 24.0}, "description": "", "elements": ["Be", "O"], "formula": "BeO2", "identifiers": {"materials_project_id": "mp-2895998"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.191731825875282, "energy_above_hull": 0.6298447112500005, "formation_energy_per_atom": -1.3724866774999995, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 11.9959974, "volume": 372.8576848415032}, "record_id": "mp-2895998", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.78906918, "alpha": 84.28509096549952, "b": 8.05281638449488, "beta": 90.0, "c": 9.71646187211233, "gamma": 90.0, "matrix": [[4.78906918, 0.0, 0.0], [0.0, 8.04898326, -0.24843551], [0.0, 1.26536215, 9.63371631]], "pbc": [true, true, true], "volume": 372.8576848415032}, "properties": {}, "sites": [{"abc": [0.38125571, 0.51733833, 0.40778012], "label": "Be", "properties": {"magmom": -0.051}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.825859970460018, 4.680037087296814, 3.7999127810816593]}, {"abc": [0.88125571, 0.48266167, 0.59221988], "label": "Be", "properties": {"magmom": -0.051}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [4.220394560460018, 4.634308322703186, 5.5853680189183414]}, {"abc": [0.51593945, 0.71978824, 0.13580069], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.470869718741151, 5.965400547574745, 1.1294443636658515]}, {"abc": [0.01593945, 0.28021176, 0.86419931], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.076335128741151, 3.3489448624252542, 8.25583643633415]}, {"abc": [0.00873676, 0.91768053, 0.13039323], "label": "Be", "properties": {"magmom": -0.016}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.0418409480490568, 7.551389881856172, 1.028186956076961]}, {"abc": [0.50873676, 0.08231947, 0.86960677], "label": "Be", "properties": {"magmom": -0.016}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [2.436375538049057, 1.7629555281438276, 8.357093843923039]}, {"abc": [0.30390628, 0.98218129, 0.59336296], "label": "Be", "properties": {"magmom": -0.052}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [1.4554281991564504, 8.656379792291169, 5.47228171580827]}, {"abc": [0.80390628, 0.01781871, 0.40663704], "label": "Be", "properties": {"magmom": -0.052}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.8499627891564505, 0.6579656177088307, 3.91299908419173]}, {"abc": [0.20339113, 0.41698802, 0.12927091], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.9740541921683735, 3.519904109210602, 1.141764642662952]}, {"abc": [0.70339113, 0.58301198, 0.87072909], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.3685887821683735, 5.794441300789398, 8.24351615733705]}, {"abc": [0.19673697, 0.77980959, 0.86834478], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [0.9421869595935847, 7.375444953659541, 8.171654876594822]}, {"abc": [0.69673697, 0.22019041, 0.13165522], "label": "Be", "properties": {"magmom": -0.017}, "species": [{"element": "Be", "occu": 1.0}], "xyz": [3.3367215495935847, 1.9389004563404597, 1.2136259234051792]}, {"abc": [0.33982977, 0.89589762, 0.09940369], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6274682779534886, 7.336846612950175, 0.7350541674946978]}, {"abc": [0.83982977, 0.10410238, 0.90059631], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.022002867953489, 1.9774987970498252, 8.650226632505301]}, {"abc": [0.2108359, 0.8419331, 0.71208211], "label": "O", "properties": {"magmom": 0.755}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.009707710727562, 7.677747177626042, 6.650830958081833]}, {"abc": [0.7108359, 0.1580669, 0.28791789], "label": "O", "properties": {"magmom": 0.755}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.404242300727562, 1.6365982323739576, 2.734449841918167]}, {"abc": [0.55156146, 0.93399102, 0.49495615], "label": "O", "properties": {"magmom": 0.8}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.641465988961803, 8.143976863090048, 4.536230599600686]}, {"abc": [0.05156146, 0.06600898, 0.50504385], "label": "O", "properties": {"magmom": 0.8}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.24693139896180283, 1.1703685469099523, 4.849050200399314]}, {"abc": [0.35332861, 0.91991437, 0.94894878], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6921151565632397, 8.605139233264124, 8.913363943573325]}, {"abc": [0.85332861, 0.08008563, 0.05105122], "label": "O", "properties": {"magmom": 0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.08664974656324, 0.7092061767358768, 0.4719168564266769]}, {"abc": [0.87361704, 0.39547425, 0.09670933], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.183812441386827, 3.3055379437449144, 0.8334204027595549]}, {"abc": [0.37361704, 0.60452575, 0.90329067], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7892778513868273, 6.008807466255085, 8.551860397240445]}, {"abc": [0.27128706, 0.4186821, 0.28497534], "label": "O", "properties": {"magmom": 0.725}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2992124979788109, 3.730562223081027, 2.641356079864425]}, {"abc": [0.77128706, 0.5813179, 0.71502466], "label": "O", "properties": {"magmom": 0.725}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.693747087978811, 5.583783186918973, 6.743924720135576]}, {"abc": [0.62612092, 0.43134711, 0.50029149], "label": "O", "properties": {"magmom": 0.8}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9985364009252455, 4.104955583052482, 4.712504347707326]}, {"abc": [0.12612092, 0.56865289, 0.49970851], "label": "O", "properties": {"magmom": 0.8}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6040018109252456, 5.209389826947517, 4.672776452292675]}, {"abc": [0.37455099, 0.25644165, 0.06982031], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.793750602547488, 2.1524425255920456, 0.6089198471132646]}, {"abc": [0.87455099, 0.74355835, 0.93017969], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.188285192547489, 7.161902884407955, 8.776360952886737]}, {"abc": [0.83898301, 0.75521588, 0.07344694], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.017947675734632, 6.17165695371549, 0.5199445414896926]}, {"abc": [0.33898301, 0.24478412, 0.92655306], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6234130857346318, 3.1426884562845103, 8.86533625851031]}, {"abc": [0.36055571, 0.5802183, 0.05358064], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7267262384340178, 4.737966297674434, 0.3720338561964054]}, {"abc": [0.86055571, 0.4197817, 0.94641936], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.121260828434018, 4.576379112325566, 9.013246943803596]}, {"abc": [0.93010086, 0.92220065, 0.2850845], "label": "O", "properties": {"magmom": 0.723}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.454317362917495, 7.783512730062793, 2.5173158085731138]}, {"abc": [0.43010086, 0.07779935, 0.7149155], "label": "O", "properties": {"magmom": 0.723}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0597827729174947, 1.5308326799372063, 6.867964991426887]}, {"abc": [0.49126236, 0.65512744, 0.29113374], "label": "O", "properties": {"magmom": 0.747}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.352689427570065, 5.641499412910595, 2.6419429397579046]}, {"abc": [0.99126236, 0.34487256, 0.70886626], "label": "O", "properties": {"magmom": 0.747}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7472240175700655, 3.6728459970894045, 6.743337860242096]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2yb", "number": 4, "point_group": "2", "symbol": "P2_1", "symprec": 0.1, "version": "2.7.0"}}}