raw/materials_project/materials_project-part-07.jsonl

{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.96560846\n_cell_length_b   2.96560841\n_cell_length_c   2.96560719\n_cell_angle_alpha   59.99999152\n_cell_angle_beta   59.99999220\n_cell_angle_gamma   59.99998781\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg1 O1'\n_cell_volume   18.44277009\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  Mg  Mg0  1  0.00000000  0.00000000  -0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Mg": 1.0, "O": 1.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1265"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.4292, "density": 3.6289033870223943, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.03830917, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 18.4427700910204}, "record_id": "mp-1265", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.965608463297897, "alpha": 59.99999152264117, "b": 2.9656084142286705, "beta": 59.99999219878217, "c": 2.96560719, "gamma": 59.99998781182175, "matrix": [[2.56829206, -0.0, 1.48280459], [0.85609768, 2.4214088, 1.48280459], [-1e-08, -0.0, 2.96560719]], "pbc": [true, true, true], "volume": 18.4427700910204}, "properties": {}, "sites": [{"abc": [0.0, 0.0, -0.0], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.712194865, 1.2107044, 2.965608185]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.30778678\n_cell_length_b   3.30778719\n_cell_length_c   4.98288167\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000587\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg2 O2'\n_cell_volume   47.21567997\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  Mg  Mg0  1  0.33333300  0.66666700  0.00215974  1.0\n  Mg  Mg1  1  0.66666700  0.33333300  0.50215974  1.0\n  O  O2  1  0.33333300  0.66666700  0.40244026  1.0\n  O  O3  1  0.66666700  0.33333300  0.90244026  1.0\n", "composition": {"Mg": 2.0, "O": 2.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-549706"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3701, "density": 2.8349493596520814, "energy_above_hull": 0.11804199249999936, "formation_energy_per_atom": -2.9202671775000004, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 47.2156799708005}, "record_id": "mp-549706", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.30778678, "alpha": 90.0, "b": 3.3077871930013028, "beta": 90.0, "c": 4.98288167, "gamma": 120.00000587031752, "matrix": [[3.30778678, 0.0, 0.0], [-1.65389389, 2.86462757, -0.0], [0.0, 0.0, 4.98288167]], "pbc": [true, true, true], "volume": 47.2156799708005}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.00215974], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.9872268901544032e-06, 1.90975266820919, 0.010761728857965799]}, {"abc": [0.666667, 0.333333, 0.50215974], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.6538948772268898, 0.95487490179081, 2.5022025638579657]}, {"abc": [0.333333, 0.666667, 0.40244026], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.9872268901544032e-06, 1.90975266820919, 2.0053121948240342]}, {"abc": [0.666667, 0.333333, 0.90244026], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6538948772268898, 0.95487490179081, 4.496753029824035]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.25921014\n_cell_length_b   3.25916582\n_cell_length_c   15.46054298\n_cell_angle_alpha   90.01737923\n_cell_angle_beta   89.98568035\n_cell_angle_gamma   120.02951487\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg6 O6'\n_cell_volume   142.18210235\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.33307216  0.66694627  0.35199978  1.0\n  Mg  Mg1  1  0.33339127  0.66658014  0.02079814  1.0\n  Mg  Mg2  1  -0.00006051  0.99995700  0.18622464  1.0\n  Mg  Mg3  1  0.99905471  0.00144787  0.51789529  1.0\n  Mg  Mg4  1  0.00102909  0.99872205  0.85256789  1.0\n  Mg  Mg5  1  0.66673608  0.33323184  0.68610545  1.0\n  O  O6  1  0.33324822  0.66668358  0.14839227  1.0\n  O  O7  1  0.33245309  0.66787157  0.47958076  1.0\n  O  O8  1  0.00023667  0.99970232  0.98158602  1.0\n  O  O9  1  0.99987796  0.00010372  0.31400082  1.0\n  O  O10  1  0.99993277  -0.00000027  0.64689181  1.0\n  O  O11  1  0.66762850  0.33215393  0.81392813  1.0\n", "composition": {"Mg": 6.0, "O": 6.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-775808"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4114000000000004, "density": 2.824280823400726, "energy_above_hull": 0.13208062666666454, "formation_energy_per_atom": -2.906228543333335, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 142.18210234942322}, "record_id": "mp-775808", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.259210144792321, "alpha": 90.01737923104251, "b": 3.25916582384723, "beta": 89.98568035438858, "c": 15.46054298409965, "gamma": 120.02951487175152, "matrix": [[3.25921001, -0.00082606, 0.00044301], [-1.63032139, 2.82209386, -0.00052725], [0.00176211, -0.00150941, 15.46054281]], "pbc": [true, true, true], "volume": 142.18210234942322}, "properties": {}, "sites": [{"abc": [0.33307216, 0.66694627, 0.35199978], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-0.0011643897050578416, 1.8813785239404828, 5.441903574677325]}, {"abc": [0.33339127, 0.66658014, 0.02079814], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-0.00011104735010655056, 1.8808449261789468, 0.3213467751260811]}, {"abc": [-6.051e-05, 0.999957, 0.18622464], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.6301203526775447, 2.8216914706150478, 2.8786067648620532]}, {"abc": [0.99905471, 0.00144787, 0.51789529], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.25468120640817, 0.0024790295736567, 8.007384129979984]}, {"abc": [0.00102909, 0.99872205, 0.85256789], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.6233815819458108, 2.817199640562683, 13.18063624147267]}, {"abc": [0.66673608, 0.33323184, 0.68610545], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.6309669026576026, 0.9388251511869731, 10.607682356162474]}, {"abc": [0.33324822, 0.66668358, 0.14839227], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.0005210828942042534, 1.880944369879945, 2.2940211663844656]}, {"abc": [0.33245309, 0.66787157, 0.47958076], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.004465793507447804, 1.8837977467710831, 7.414374015590454]}, {"abc": [0.00023667, 0.99970232, 0.98158602], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6273350561538558, 2.819771967841686, 15.175325695706471]}, {"abc": [0.99987796, 0.00010372, 0.31400082], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.259196463060739, -0.0010072075901946, 4.855066021233794]}, {"abc": [0.99993277, -2.7e-07, 0.64689181], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2601312280251222, -0.0018031913962605, 10.00174150230218]}, {"abc": [0.6676285, 0.33215393, 0.81392813], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6358580642068763, 0.9355895139704565, 12.583891336070437]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.25059722\n_cell_length_b   3.25059116\n_cell_length_c   10.38633773\n_cell_angle_alpha   90.00300929\n_cell_angle_beta   89.99786739\n_cell_angle_gamma   119.99760949\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg4 O4'\n_cell_volume   95.04494899\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  Mg  Mg0  1  0.33333976  0.66668424  0.96966238  1.0\n  Mg  Mg1  1  0.00000178  0.00001704  0.22100231  1.0\n  Mg  Mg2  1  0.00001686  0.00000150  0.72100300  1.0\n  Mg  Mg3  1  0.66664783  0.33338233  0.46966197  1.0\n  O  O4  1  0.33335999  0.66666159  0.77984015  1.0\n  O  O5  1  0.99999296  0.00003988  0.52949334  1.0\n  O  O6  1  0.99998901  0.00004022  0.02949352  1.0\n  O  O7  1  0.66665180  0.33337321  0.27983933  1.0\n", "composition": {"Mg": 4.0, "O": 4.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-776911"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4257, "density": 2.816647557081739, "energy_above_hull": 0.1383558612499991, "formation_energy_per_atom": -2.8999533087500007, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 95.04494899421599}, "record_id": "mp-776911", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2505972214923498, "alpha": 90.00300929356479, "b": 3.2505911580687523, "beta": 89.9978673894214, "c": 10.386337732507034, "gamma": 119.99760948666744, "matrix": [[3.25059722, 7.042e-05, 6.887e-05], [-1.62523911, 2.81512712, -0.00010238], [0.00016654, -0.00015602, 10.38633773]], "pbc": [true, true, true], "volume": 95.044948994216}, "properties": {}, "sites": [{"abc": [0.33333976, 0.66668424, 0.96966238], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.00019348387560576453, 1.8766730715619606, 10.071195664732377]}, {"abc": [1.78e-06, 1.704e-05, 0.22100231], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.4897713324599993e-05, 1.3489111066200005e-05, 2.2954046291481895]}, {"abc": [1.686e-05, 1.5e-06, 0.721003], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0001724430500842, -0.00010826701009879998, 7.488580663350767]}, {"abc": [0.66664783, 0.33338233, 0.46966197], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.6252557991225902, 0.9384873071914187, 4.878079619710234]}, {"abc": [0.33335999, 0.66666159, 0.77984015], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.00026444212902372127, 1.8766389264216137, 8.099637879002785]}, {"abc": [0.99999296, 3.988e-05, 0.52949334], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.250597703080708, 0.00010007522288200001, 5.499565520457959]}, {"abc": [0.99998901, 4.022e-05, 0.02949352], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2505010406703687, 0.0001790420598602, 0.30639852469190465]}, {"abc": [0.6666518, 0.33337321, 0.27983933], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6252519131117713, 0.9384912496399447, 2.9065175730771466]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.66137000\n_cell_length_b   2.66137000\n_cell_length_c   2.66137000\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   MgO\n_chemical_formula_sum   'Mg1 O1'\n_cell_volume   18.85019170\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Mg": 1.0, "O": 1.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1009127"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2579000000000002, "density": 3.550469508633836, "energy_above_hull": 0.7484379050000003, "formation_energy_per_atom": -2.2898712649999995, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0019019, "volume": 18.85019169623335}, "record_id": "mp-1009127", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.66137, "alpha": 90.0, "b": 2.66137, "beta": 90.0, "c": 2.66137, "gamma": 90.0, "matrix": [[2.66137, 0.0, 0.0], [0.0, 2.66137, 0.0], [0.0, 0.0, 2.66137]], "pbc": [true, true, true], "volume": 18.85019169623335}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "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": [1.330685, 1.330685, 1.330685]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.93802090\n_cell_length_b   2.93802090\n_cell_length_c   2.67968000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00002034\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg1 O1'\n_cell_volume   20.03195059\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.33333300  0.66666700  0.50000000  1.0\n", "composition": {"Mg": 1.0, "O": 1.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1009129"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0483000000000002, "density": 3.341014173865643, "energy_above_hull": 0.3374968550000004, "formation_energy_per_atom": -2.7008123149999994, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 7.81e-05, "volume": 20.031950589405273}, "record_id": "mp-1009129", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.938020903414576, "alpha": 90.0, "b": 2.938020903414576, "beta": 90.0, "c": 2.67968, "gamma": 120.00002034343053, "matrix": [[1.46901, -2.544401, 0.0], [1.46901, 2.544401, 0.0], [0.0, 0.0, 2.67968]], "pbc": [true, true, true], "volume": 20.031950589405273}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.46901, 0.8481353629340002, 1.33984]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.48637805\n_cell_length_b   3.48637805\n_cell_length_c   4.17804122\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000693\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg2 O2'\n_cell_volume   43.97970154\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  Mg  Mg0  1  0.33333300  0.66666700  0.25000000  1.0\n  Mg  Mg1  1  0.66666700  0.33333300  0.75000000  1.0\n  O  O2  1  0.33333300  0.66666700  0.75000000  1.0\n  O  O3  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"Mg": 2.0, "O": 2.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1065577"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.2582999999999998, "density": 3.0435418386745217, "energy_above_hull": 0.06344360499999979, "formation_energy_per_atom": -2.974865565, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 43.97970154307214}, "record_id": "mp-1065577", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.486378045404656, "alpha": 90.0, "b": 3.486378045404656, "beta": 90.0, "c": 4.17804122, "gamma": 120.0000069341238, "matrix": [[1.74318884, -3.01929206, 0.0], [1.74318884, 3.01929206, 0.0], [-0.0, 0.0, 4.17804122]], "pbc": [true, true, true], "volume": 43.97970154307214}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.74318884, 1.00643269952804, 1.044510305]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.74318884, -1.00643269952804, 3.1335309149999997]}, {"abc": [0.333333, 0.666667, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.74318884, 1.00643269952804, 3.1335309149999997]}, {"abc": [0.666667, 0.333333, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.74318884, -1.00643269952804, 1.044510305]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.64057800\n_cell_length_b   5.64057800\n_cell_length_c   5.64057800\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   MgO\n_chemical_formula_sum   'Mg6 O6'\n_cell_volume   179.46130750\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.25000000  0.00000000  0.50000000  1.0\n  Mg  Mg1  1  0.00000000  0.50000000  0.25000000  1.0\n  Mg  Mg2  1  0.50000000  0.75000000  0.00000000  1.0\n  Mg  Mg3  1  0.75000000  0.00000000  0.50000000  1.0\n  Mg  Mg4  1  0.00000000  0.50000000  0.75000000  1.0\n  Mg  Mg5  1  0.50000000  0.25000000  0.00000000  1.0\n  O  O6  1  0.25000000  0.50000000  0.00000000  1.0\n  O  O7  1  0.50000000  0.00000000  0.25000000  1.0\n  O  O8  1  0.00000000  0.75000000  0.50000000  1.0\n  O  O9  1  0.75000000  0.50000000  0.00000000  1.0\n  O  O10  1  0.50000000  0.00000000  0.75000000  1.0\n  O  O11  1  0.00000000  0.25000000  0.50000000  1.0\n", "composition": {"Mg": 6.0, "O": 6.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1101930"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8821, "density": 2.237597567363396, "energy_above_hull": 0.13565795999999963, "formation_energy_per_atom": -2.90265121, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0009241, "volume": 179.46130749929435}, "record_id": "mp-1101930", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.640578, "alpha": 90.0, "b": 5.640578, "beta": 90.0, "c": 5.640578, "gamma": 90.0, "matrix": [[5.640578, 0.0, 0.0], [0.0, 5.640578, 0.0], [0.0, 0.0, 5.640578]], "pbc": [true, true, true], "volume": 179.46130749929435}, "properties": {}, "sites": [{"abc": [0.25, 0.0, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.4101445, 0.0, 2.820289]}, {"abc": [0.0, 0.5, 0.25], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 2.820289, 1.4101445]}, {"abc": [0.5, 0.75, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.820289, 4.2304335, 0.0]}, {"abc": [0.75, 0.0, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.2304335, 0.0, 2.820289]}, {"abc": [0.0, 0.5, 0.75], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 2.820289, 4.2304335]}, {"abc": [0.5, 0.25, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.820289, 1.4101445, 0.0]}, {"abc": [0.25, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4101445, 2.820289, 0.0]}, {"abc": [0.5, 0.0, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.820289, 0.0, 1.4101445]}, {"abc": [0.0, 0.75, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.2304335, 2.820289]}, {"abc": [0.75, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2304335, 2.820289, 0.0]}, {"abc": [0.5, 0.0, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.820289, 0.0, 4.2304335]}, {"abc": [0.0, 0.25, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.4101445, 2.820289]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4n 2 3", "number": 223, "point_group": "m-3m", "symbol": "Pm-3n", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.09245403\n_cell_length_b   8.09245403\n_cell_length_c   8.09245403\n_cell_angle_alpha   150.25046149\n_cell_angle_beta   135.49444166\n_cell_angle_gamma   54.45196640\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg8 O8'\n_cell_volume   183.24431062\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.73705356  0.07077674  0.66627582  1.0\n  Mg  Mg1  1  0.26294644  0.92922326  0.33372418  1.0\n  Mg  Mg2  1  0.59549908  0.42922326  0.16627582  1.0\n  Mg  Mg3  1  0.40450092  0.57077674  0.83372418  1.0\n  Mg  Mg4  1  0.02636676  0.69007738  0.33628837  1.0\n  Mg  Mg5  1  0.97363324  0.30992262  0.66371163  1.0\n  Mg  Mg6  1  0.64621099  0.80992262  0.83628837  1.0\n  Mg  Mg7  1  0.35378901  0.19007738  0.16371163  1.0\n  O  O8  1  0.02565802  0.19016232  0.83549670  1.0\n  O  O9  1  0.97434198  0.80983768  0.16450330  1.0\n  O  O10  1  0.64533437  0.30983768  0.33549670  1.0\n  O  O11  1  0.35466563  0.69016232  0.66450330  1.0\n  O  O12  1  0.74084357  0.57076606  0.17007751  1.0\n  O  O13  1  0.25915643  0.42923394  0.82992249  1.0\n  O  O14  1  0.59931145  0.92923394  0.67007751  1.0\n  O  O15  1  0.40068855  0.07076606  0.32992249  1.0\n", "composition": {"Mg": 8.0, "O": 8.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1180312"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7478999999999996, "density": 2.9218710527466407, "energy_above_hull": 0.10610030374999901, "formation_energy_per_atom": -2.9322088662500008, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 183.24431062477163}, "record_id": "mp-1180312", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.092454034330462, "alpha": 150.2504614889992, "b": 8.092454034330462, "beta": 135.494441656723, "c": 8.092454034330462, "gamma": 54.45196639693913, "matrix": [[-2.07739134, 3.06455983, 7.19588289], [2.07739134, -3.06455983, 7.19588289], [2.07739134, 3.06455983, -7.19588289]], "pbc": [true, true, true], "volume": 183.24431062477163}, "properties": {}, "sites": [{"abc": [0.73705356, 0.07077674, 0.66627582], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.077391340060686e-06, 4.083687291904451, 1.0186094606348473]}, {"abc": [0.26294644, 0.92922326, 0.33372418], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.07739341739134, -1.0191274619044512, 6.177273429365153]}, {"abc": [0.59549908, 0.42922326, 0.16627582], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-5.551115123125783e-17, 1.019124397344621, 6.177280625248043]}, {"abc": [0.40450092, 0.57077674, 0.83372418], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.07739134, 2.0454354326553785, 1.0186022647519568]}, {"abc": [0.02636676, 0.69007738, 0.33628837], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.0773892418347466, -1.0034050747982173, 2.735556400877775]}, {"abc": [0.97363324, 0.30992262, 0.66371163], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.0981652535390083e-06, 4.067964904798217, 4.460326489122226]}, {"abc": [0.64621099, 0.80992262, 0.83628837], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.07739134, 2.0611516599963537, 4.460333756963944]}, {"abc": [0.35378901, 0.19007738, 0.16371163], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-5.551115123125783e-17, 1.0034081700036457, 2.735549133036056]}, {"abc": [0.02565802, 0.19016232, 0.8354967], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.07739341739134, 2.056296355275292, -4.45911851626148]}, {"abc": [0.97434198, 0.80983768, 0.1645033], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0773913402827304e-06, 1.008263474724708, 11.655001406261482]}, {"abc": [0.64533437, 0.30983768, 0.3354967], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0773913256277865e-08, 2.0562993891895234, 4.459111248419762]}, {"abc": [0.35466563, 0.69016232, 0.6645033], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.077391319226087, 1.0082604408104765, 2.736771641580238]}, {"abc": [0.74084357, 0.57076606, 0.17007751], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6653345369377348e-16, 1.0424254102648467, 8.214331450693427]}, {"abc": [0.25915643, 0.42923394, 0.82992249], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.07739134, 2.022134419735153, -1.018448560693427]}, {"abc": [0.59931145, 0.92923394, 0.67007751], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.07739134, 1.0424254102648465, 6.177434329306573]}, {"abc": [0.40068855, 0.07076606, 0.32992249], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.022134419735153, 1.0184485606934266]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2c", "number": 72, "point_group": "mmm", "symbol": "Ibam", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   20.05688641\n_cell_length_b   20.05688641\n_cell_length_c   20.05688677\n_cell_angle_alpha   8.56341659\n_cell_angle_beta   8.56341659\n_cell_angle_gamma   8.56341897\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg8 O8'\n_cell_volume   155.21783803\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.37560600  0.37560600  0.37560600  1.0\n  Mg  Mg1  1  0.62439400  0.62439400  0.62439400  1.0\n  Mg  Mg2  1  0.79227100  0.79227100  0.79227100  1.0\n  Mg  Mg3  1  0.20772900  0.20772900  0.20772900  1.0\n  Mg  Mg4  1  0.91544000  0.91544000  0.91544000  1.0\n  Mg  Mg5  1  0.08456000  0.08456000  0.08456000  1.0\n  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0\n  Mg  Mg7  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O8  1  0.14613500  0.14613500  0.14613500  1.0\n  O  O9  1  0.85386500  0.85386500  0.85386500  1.0\n  O  O10  1  0.43841700  0.43841700  0.43841700  1.0\n  O  O11  1  0.56158300  0.56158300  0.56158300  1.0\n  O  O12  1  0.31287500  0.31287500  0.31287500  1.0\n  O  O13  1  0.68712500  0.68712500  0.68712500  1.0\n  O  O14  1  0.26923600  0.26923600  0.26923600  1.0\n  O  O15  1  0.73076400  0.73076400  0.73076400  1.0\n", "composition": {"Mg": 8.0, "O": 8.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1180973"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8943000000000003, "density": 3.4494504857284185, "energy_above_hull": 0.05972853000000011, "formation_energy_per_atom": -2.9785806399999997, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 6.61e-05, "volume": 155.2178380325324}, "record_id": "mp-1180973", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 20.056886405957655, "alpha": 8.563416591322463, "b": 20.056886405957655, "beta": 8.563416591322463, "c": 20.05688676831661, "gamma": 8.563418974611238, "matrix": [[20.000908, -1.497455, 0.0], [20.000908, 1.497455, 0.0], [19.888795, 0.0, 2.591243]], "pbc": [true, true, true], "volume": 155.2178380325324}, "properties": {}, "sites": [{"abc": [0.375606, 0.375606, 0.375606], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [22.495272835266, 0.0, 0.973286418258]}, {"abc": [0.624394, 0.624394, 0.624394], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [37.395338164734, 0.0, 1.617956581742]}, {"abc": [0.792271, 0.792271, 0.792271], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [47.44959426758099, 0.0, 2.052966682853]}, {"abc": [0.207729, 0.207729, 0.207729], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [12.441016732418998, 0.0, 0.538276317147]}, {"abc": [0.91544, 0.91544, 0.91544], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [54.826260933840004, 0.0, 2.37212749192]}, {"abc": [0.08456, 0.08456, 0.08456], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.064350066159999, 0.0, 0.21911550808]}, {"abc": [0.5, 0.5, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [29.945305499999996, 0.0, 1.2956215]}, {"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.146135, 0.146135, 0.146135], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.752114438484998, 0.0, 0.378671295805]}, {"abc": [0.853865, 0.853865, 0.853865], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [51.138496561515, 0.0, 2.2125717041949997]}, {"abc": [0.438417, 0.438417, 0.438417], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.257062002787002, 0.0, 1.136044982331]}, {"abc": [0.561583, 0.561583, 0.561583], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.633548997213, 0.0, 1.455198017669]}, {"abc": [0.312875, 0.312875, 0.312875], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.738274916625002, 0.0, 0.810735153625]}, {"abc": [0.687125, 0.687125, 0.687125], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [41.152336083375, 0.0, 1.780507846375]}, {"abc": [0.269236, 0.269236, 0.269236], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.124708543195997, 0.0, 0.697655900348]}, {"abc": [0.730764, 0.730764, 0.730764], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.765902456804, 0.0, 1.893587099652]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.66811954\n_cell_length_b   9.66811954\n_cell_length_c   4.18840900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999688\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg12 O12'\n_cell_volume   339.05000327\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  Mg  Mg0  1  0.12243100  0.66839800  0.00000000  1.0\n  Mg  Mg1  1  0.33160200  0.45403300  0.00000000  1.0\n  Mg  Mg2  1  0.54596700  0.87756900  0.00000000  1.0\n  Mg  Mg3  1  0.66839800  0.12243100  0.50000000  1.0\n  Mg  Mg4  1  0.45403300  0.33160200  0.50000000  1.0\n  Mg  Mg5  1  0.87756900  0.54596700  0.50000000  1.0\n  Mg  Mg6  1  0.87756900  0.33160200  0.00000000  1.0\n  Mg  Mg7  1  0.66839800  0.54596700  0.00000000  1.0\n  Mg  Mg8  1  0.45403300  0.12243100  0.00000000  1.0\n  Mg  Mg9  1  0.33160200  0.87756900  0.50000000  1.0\n  Mg  Mg10  1  0.54596700  0.66839800  0.50000000  1.0\n  Mg  Mg11  1  0.12243100  0.45403300  0.50000000  1.0\n  O  O12  1  0.12248800  0.67114900  0.50000000  1.0\n  O  O13  1  0.32885100  0.45133800  0.50000000  1.0\n  O  O14  1  0.54866200  0.87751200  0.50000000  1.0\n  O  O15  1  0.67114900  0.12248800  0.00000000  1.0\n  O  O16  1  0.45133800  0.32885100  0.00000000  1.0\n  O  O17  1  0.87751200  0.54866200  0.00000000  1.0\n  O  O18  1  0.87751200  0.32885100  0.50000000  1.0\n  O  O19  1  0.67114900  0.54866200  0.50000000  1.0\n  O  O20  1  0.45133800  0.12248800  0.50000000  1.0\n  O  O21  1  0.32885100  0.87751200  0.00000000  1.0\n  O  O22  1  0.54866200  0.67114900  0.00000000  1.0\n  O  O23  1  0.12248800  0.45133800  0.00000000  1.0\n", "composition": {"Mg": 12.0, "O": 12.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1190533"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0171, "density": 2.36874904130844, "energy_above_hull": 0.11309212958333337, "formation_energy_per_atom": -2.925217040416666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001766, "volume": 339.050003266249}, "record_id": "mp-1190533", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.668119543746291, "alpha": 90.0, "b": 9.668119543746291, "beta": 90.0, "c": 4.188409, "gamma": 119.99999687783105, "matrix": [[4.83406, -8.372837, 0.0], [4.83406, 8.372837, 0.0], [0.0, 0.0, 4.188409]], "pbc": [true, true, true], "volume": 339.050003266249}, "properties": {}, "sites": [{"abc": [0.122431, 0.668398, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.8229148357400002, 4.5712926983790005, 0.0]}, {"abc": [0.331602, 0.454033, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.7978067281000003, 1.025094806747, 0.0]}, {"abc": [0.545967, 0.877569, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.881458436160001, 2.776449494874, 0.0]}, {"abc": [0.668398, 0.122431, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.8229148357400002, -4.5712926983790005, 2.0942045]}, {"abc": [0.454033, 0.331602, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.7978067281000003, -1.025094806747, 2.0942045]}, {"abc": [0.877569, 0.545967, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.881458436160001, -2.776449494874, 2.0942045]}, {"abc": [0.877569, 0.331602, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.84520516426, -4.5712926983790005, 0.0]}, {"abc": [0.668398, 0.545967, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.870313271900001, -1.025094806747, 0.0]}, {"abc": [0.454033, 0.122431, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.78666156384, -2.7764494948740004, 0.0]}, {"abc": [0.331602, 0.877569, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.84520516426, 4.5712926983790005, 2.0942045]}, {"abc": [0.545967, 0.668398, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.870313271900001, 1.025094806747, 2.0942045]}, {"abc": [0.122431, 0.454033, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.78666156384, 2.7764494948740004, 2.0942045]}, {"abc": [0.122488, 0.671149, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.83648887622, 4.593849121257, 2.0942045]}, {"abc": [0.328851, 0.451338, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.77148043734, 1.0255636856190002, 2.0942045]}, {"abc": [0.548662, 0.877512, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.894210686439999, 2.75340744745, 2.0942045]}, {"abc": [0.671149, 0.122488, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.83648887622, -4.593849121257, 0.0]}, {"abc": [0.451338, 0.328851, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.77148043734, -1.0255636856190002, 0.0]}, {"abc": [0.877512, 0.548662, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.894210686439999, -2.75340744745, 0.0]}, {"abc": [0.877512, 0.328851, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.831631123779999, -4.593849121257, 2.0942045]}, {"abc": [0.671149, 0.548662, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.89663956266, -1.0255636856189998, 2.0942045]}, {"abc": [0.451338, 0.122488, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.77390931356, -2.7534074474500003, 2.0942045]}, {"abc": [0.328851, 0.877512, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.831631123779999, 4.593849121257, 0.0]}, {"abc": [0.548662, 0.671149, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.89663956266, 1.0255636856189998, 0.0]}, {"abc": [0.122488, 0.451338, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.77390931356, 2.7534074474500003, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2c", "number": 192, "point_group": "6/mmm", "symbol": "P6/mcc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.89243070\n_cell_length_b   12.89243070\n_cell_length_c   7.57707132\n_cell_angle_alpha   85.64998805\n_cell_angle_beta   85.64998805\n_cell_angle_gamma   15.48542107\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg12 O12'\n_cell_volume   335.27026394\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  Mg  Mg0  1  0.96807400  0.96807400  0.15515200  1.0\n  Mg  Mg1  1  0.68681200  0.68681200  0.07318700  1.0\n  Mg  Mg2  1  0.85154800  0.85154800  0.53691600  1.0\n  Mg  Mg3  1  0.71416400  0.71416400  0.62731400  1.0\n  Mg  Mg4  1  0.55122000  0.55122000  0.44263000  1.0\n  Mg  Mg5  1  0.01176300  0.01176300  0.73969500  1.0\n  Mg  Mg6  1  0.12763100  0.12763100  0.75153700  1.0\n  Mg  Mg7  1  0.42188100  0.42188100  0.82014000  1.0\n  Mg  Mg8  1  0.25654800  0.25654800  0.35836000  1.0\n  Mg  Mg9  1  0.43658000  0.43658000  0.44418400  1.0\n  Mg  Mg10  1  0.14133600  0.14133600  0.34924600  1.0\n  Mg  Mg11  1  0.56746200  0.56746200  0.05548500  1.0\n  O  O12  1  0.50304800  0.50304800  0.23359200  1.0\n  O  O13  1  0.77962100  0.77962100  0.45681800  1.0\n  O  O14  1  0.61863400  0.61863400  0.24380500  1.0\n  O  O15  1  0.91338400  0.91338400  0.35461400  1.0\n  O  O16  1  0.94347900  0.94347900  0.91697600  1.0\n  O  O17  1  0.66165700  0.66165700  0.83509300  1.0\n  O  O18  1  0.21148800  0.21148800  0.16063300  1.0\n  O  O19  1  0.07858800  0.07858800  0.54229300  1.0\n  O  O20  1  0.37102600  0.37102600  0.64045000  1.0\n  O  O21  1  0.06286000  0.06286000  0.92956800  1.0\n  O  O22  1  0.19098500  0.19098500  0.54148700  1.0\n  O  O23  1  0.48840000  0.48840000  0.63336500  1.0\n", "composition": {"Mg": 12.0, "O": 12.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1190649"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7412, "density": 2.3954536282194114, "energy_above_hull": 0.15360879541666606, "formation_energy_per_atom": -2.8847003745833337, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0029714, "volume": 335.2702639414185}, "record_id": "mp-1190649", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.892430700245862, "alpha": 85.64998805187082, "b": 12.892430700245862, "beta": 85.64998805187082, "c": 7.577071317178162, "gamma": 15.48542107121607, "matrix": [[1.736931, 12.774891, 0.0], [-1.736931, 12.774891, 0.0], [0.0, 0.580002, 7.55484]], "pbc": [true, true, true], "volume": 335.2702639414185}, "properties": {}, "sites": [{"abc": [0.968074, 0.968074, 0.155152], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 24.824068130172, 1.17214853568]}, {"abc": [0.686812, 0.686812, 0.073187], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 17.590345481358, 0.5529160750800001]}, {"abc": [0.851548, 0.851548, 0.536916], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 22.068278116368, 4.05631447344]}, {"abc": [0.714164, 0.714164, 0.627314], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 18.610577886876, 4.739256899760001]}, {"abc": [0.55122, 0.55122, 0.44263], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 14.340277119300001, 3.3439988292000002]}, {"abc": [0.011763, 0.011763, 0.739695], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.729566665056, 5.5882773738000004]}, {"abc": [0.127631, 0.127631, 0.751537], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.696837189516, 5.677741789080001]}, {"abc": [0.421881, 0.421881, 0.82014], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 11.254650420222, 6.1960264776]}, {"abc": [0.256548, 0.256548, 0.35836], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 6.762594989256, 2.7073524624000003]}, {"abc": [0.43658, 0.43658, 0.444184], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 11.412151433928, 3.3557390505600004]}, {"abc": [0.141336, 0.141336, 0.349246], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.813667367244, 2.63849765064]}, {"abc": [0.567462, 0.567462, 0.055485], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 14.530711804254002, 0.4191802974]}, {"abc": [0.503048, 0.503048, 0.233592], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.988250562720001, 1.76475018528]}, {"abc": [0.779621, 0.779621, 0.456818], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 20.184101946258, 3.45118689912]}, {"abc": [0.618634, 0.618634, 0.243805], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 15.947371225398001, 1.8419077662]}, {"abc": [0.913384, 0.913384, 0.354614], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 23.542438911516, 2.67905203176]}, {"abc": [0.943479, 0.943479, 0.916976], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 24.63753068553, 6.927606963840001]}, {"abc": [0.661657, 0.661657, 0.835093], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 17.389547718960003, 6.30899400012]}, {"abc": [0.211488, 0.211488, 0.160633], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.496639756882, 1.21355661372]}, {"abc": [0.078588, 0.078588, 0.542293], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.3224372924020003, 4.09693684812]}, {"abc": [0.371026, 0.371026, 0.64045], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.851095697232001, 4.838497278]}, {"abc": [0.06286, 0.06286, 0.929568], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.145210595656, 7.02273750912]}, {"abc": [0.190985, 0.190985, 0.541487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.193688658244, 4.09084764708]}, {"abc": [0.4884, 0.4884, 0.633365], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.84586649553, 4.7849712366]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.73449926\n_cell_length_b   8.73449926\n_cell_length_c   5.67962149\n_cell_angle_alpha   89.77091730\n_cell_angle_beta   89.77091730\n_cell_angle_gamma   59.92815176\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg12 O12'\n_cell_volume   374.97865243\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  Mg  Mg0  1  0.17654200  0.38061100  0.42324500  1.0\n  Mg  Mg1  1  0.61938900  0.82345800  0.07675500  1.0\n  Mg  Mg2  1  0.82345800  0.61938900  0.57675500  1.0\n  Mg  Mg3  1  0.38061100  0.17654200  0.92324500  1.0\n  Mg  Mg4  1  0.03778200  0.82960300  0.42462700  1.0\n  Mg  Mg5  1  0.17039700  0.96221800  0.07537300  1.0\n  Mg  Mg6  1  0.96221800  0.17039700  0.57537300  1.0\n  Mg  Mg7  1  0.82960300  0.03778200  0.92462700  1.0\n  Mg  Mg8  1  0.05872800  0.61598600  0.92283600  1.0\n  Mg  Mg9  1  0.38401400  0.94127200  0.57716400  1.0\n  Mg  Mg10  1  0.94127200  0.38401400  0.07716400  1.0\n  Mg  Mg11  1  0.61598600  0.05872800  0.42283600  1.0\n  O  O12  1  0.04050600  0.82499900  0.07069300  1.0\n  O  O13  1  0.17500100  0.95949400  0.42930700  1.0\n  O  O14  1  0.95949400  0.17500100  0.92930700  1.0\n  O  O15  1  0.82499900  0.04050600  0.57069300  1.0\n  O  O16  1  0.18151300  0.37938100  0.07340000  1.0\n  O  O17  1  0.62061900  0.81848700  0.42660000  1.0\n  O  O18  1  0.81848700  0.62061900  0.92660000  1.0\n  O  O19  1  0.37938100  0.18151300  0.57340000  1.0\n  O  O20  1  0.06363500  0.61673100  0.57292600  1.0\n  O  O21  1  0.38326900  0.93636500  0.92707400  1.0\n  O  O22  1  0.93636500  0.38326900  0.42707400  1.0\n  O  O23  1  0.61673100  0.06363500  0.07292600  1.0\n", "composition": {"Mg": 12.0, "O": 12.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1191789"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3040000000000003, "density": 2.1417869123452475, "energy_above_hull": 0.16565519333333256, "formation_energy_per_atom": -2.872653976666667, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.00032, "volume": 374.97865243425775}, "record_id": "mp-1191789", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.734499258186528, "alpha": 89.77091730386037, "b": 8.734499258186528, "beta": 89.77091730386037, "c": 5.679621485773942, "gamma": 59.92815175945693, "matrix": [[4.362506, 7.567035, 0.0], [-4.362506, 7.567035, 0.0], [0.0, 0.026212, 5.679561]], "pbc": [true, true, true], "volume": 374.97865243425775}, "properties": {}, "sites": [{"abc": [0.176542, 0.380611, 0.423245], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-0.8902522369139998, 4.227090349295, 2.4038457954449997]}, {"abc": [0.619389, 0.823458, 0.076755], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-0.8902522369140002, 10.920085650705, 0.435934704555]}, {"abc": [0.823458, 0.619389, 0.576755], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.8902522369140002, 10.933191650705, 3.275715204555]}, {"abc": [0.380611, 0.176542, 0.923245], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.8902522369139998, 4.240196349294999, 5.243626295445]}, {"abc": [0.037782, 0.829603, 0.424627], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-3.454323863426, 6.574662976399, 2.411694948747]}, {"abc": [0.170397, 0.962218, 0.075373], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-3.4543238634259996, 8.572513023601001, 0.42808555125299996]}, {"abc": [0.962218, 0.170397, 0.575373], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.4543238634259996, 8.585619023601, 3.267866051253]}, {"abc": [0.829603, 0.037782, 0.924627], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.454323863426, 6.5877689763989995, 5.251475448747]}, {"abc": [0.058728, 0.615986, 0.922836], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.4310413685479997, 5.129773830222, 5.241303354996]}, {"abc": [0.384014, 0.941272, 0.577164], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.4310413685479997, 10.043614169778, 3.278038145004]}, {"abc": [0.941272, 0.384014, 0.077164], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.4310413685479997, 10.030508169777999, 0.43825764500399994]}, {"abc": [0.615986, 0.058728, 0.422836], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.4310413685479997, 5.116667830221999, 2.4015228549959997]}, {"abc": [0.040506, 0.824999, 0.070693], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.4223554194580004, 6.551159632591, 0.40150520577300003]}, {"abc": [0.175001, 0.959494, 0.429307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.4223554194579995, 8.596016367409, 2.4382752942269996]}, {"abc": [0.959494, 0.175001, 0.929307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4223554194579995, 8.609122367409, 5.278055794227]}, {"abc": [0.824999, 0.040506, 0.570693], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4223554194580004, 6.564265632591001, 3.241285705773]}, {"abc": [0.181513, 0.379381, 0.0734], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8632003372079999, 4.24622849009, 0.41687977740000004]}, {"abc": [0.620619, 0.818487, 0.4266], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8632003372079997, 10.900947509909999, 2.4229007225999997]}, {"abc": [0.818487, 0.620619, 0.9266], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8632003372079997, 10.91405350991, 5.2626812225999995]}, {"abc": [0.379381, 0.181513, 0.5734], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8632003372079999, 4.25933449009, 3.2566602774]}, {"abc": [0.063635, 0.616731, 0.572926], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.4128846185760002, 5.163370871122, 3.253968165486]}, {"abc": [0.383269, 0.936365, 0.927074], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.4128846185759993, 10.010017128878001, 5.265373334513999]}, {"abc": [0.936365, 0.383269, 0.427074], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4128846185759993, 9.996911128878, 2.425592834514]}, {"abc": [0.616731, 0.063635, 0.072926], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4128846185760002, 5.150264871121999, 0.414187665486]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.30418178\n_cell_length_b   11.30418178\n_cell_length_c   11.30418178\n_cell_angle_alpha   158.77332520\n_cell_angle_beta   148.77993003\n_cell_angle_gamma   38.06255685\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg12 O12'\n_cell_volume   270.70964618\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  Mg  Mg0  1  0.88028907  0.54750093  0.33279013  1.0\n  Mg  Mg1  1  0.11971093  0.45249907  0.66720987  1.0\n  Mg  Mg2  1  0.78528920  0.95249907  0.83279013  1.0\n  Mg  Mg3  1  0.21471080  0.04750093  0.16720987  1.0\n  Mg  Mg4  1  0.04388280  0.70947095  0.33441286  1.0\n  Mg  Mg5  1  0.95611720  0.29052905  0.66558714  1.0\n  Mg  Mg6  1  0.62494191  0.79052905  0.83441286  1.0\n  Mg  Mg7  1  0.37505809  0.20947095  0.16558714  1.0\n  Mg  Mg8  1  0.79323136  0.12829069  0.66494067  1.0\n  Mg  Mg9  1  0.20676864  0.87170931  0.33505933  1.0\n  Mg  Mg10  1  0.53665098  0.37170931  0.16494067  1.0\n  Mg  Mg11  1  0.46334902  0.62829069  0.83505933  1.0\n  O  O12  1  0.79385343  0.62834842  0.16550400  1.0\n  O  O13  1  0.20614657  0.37165158  0.83449600  1.0\n  O  O14  1  0.53715458  0.87165158  0.66550400  1.0\n  O  O15  1  0.46284542  0.12834842  0.33449600  1.0\n  O  O16  1  0.87629354  0.04755475  0.82873879  1.0\n  O  O17  1  0.12370646  0.95244525  0.17126121  1.0\n  O  O18  1  0.78118404  0.45244525  0.32873879  1.0\n  O  O19  1  0.21881596  0.54755475  0.67126121  1.0\n  O  O20  1  0.04369537  0.20941163  0.83428174  1.0\n  O  O21  1  0.95630463  0.79058837  0.16571826  1.0\n  O  O22  1  0.62487011  0.29058837  0.33428174  1.0\n  O  O23  1  0.37512989  0.70941163  0.66571826  1.0\n", "composition": {"Mg": 12.0, "O": 12.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1192043"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8379000000000003, "density": 2.9667371721917433, "energy_above_hull": 0.09201163208333352, "formation_energy_per_atom": -2.9462975379166667, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 270.7096461798214}, "record_id": "mp-1192043", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.30418177554028, "alpha": 158.7733251968838, "b": 11.30418177554028, "beta": 148.77993003189812, "c": 11.30418177554028, "gamma": 38.0625568534323, "matrix": [[-2.08200595, 3.04182541, 10.68630315], [2.08200595, -3.04182541, 10.68630315], [2.08200595, 3.04182541, -10.68630315]], "pbc": [true, true, true], "volume": 270.7096461798214}, "properties": {}, "sites": [{"abc": [0.88028907, 0.54750093, 0.33279013], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.143191840499938e-06, 2.024572894029841, 11.701500560030592]}, {"abc": [0.11971093, 0.45249907, 0.66720987], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.08200180680816, 1.0172525159701593, -1.0151974100305905]}, {"abc": [0.7852892, 0.95249907, 0.83279013], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.08200595, 2.0245789472624067, 9.671084474226141]}, {"abc": [0.2147108, 0.04750093, 0.16720987], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.0172464627375934, 1.0152186757738588]}, {"abc": [0.0438828, 0.70947095, 0.33441286], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.0820080528260094, -1.0073774122861192, 4.476929352470804]}, {"abc": [0.9561172, 0.29052905, 0.66558714], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.102826009542369e-06, 4.049202822286119, 6.209373797529198]}, {"abc": [0.62494191, 0.79052905, 0.83441286], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.08200595, 2.0344510699575458, 6.209363004363013]}, {"abc": [0.37505809, 0.20947095, 0.16558714], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.0073743400424546, 4.476940145636985]}, {"abc": [0.79323136, 0.12829069, 0.66494067], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 4.04526685229685, 2.741906409325349]}, {"abc": [0.20676864, 0.87170931, 0.33505933], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.08200595, -1.0034414422968492, 7.944396740674652]}, {"abc": [0.53665098, 0.37170931, 0.16494067], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-2.082005949977095e-06, 1.0034444841222594, 7.944407426977804]}, {"abc": [0.46334902, 0.62829069, 0.83505933], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.08200803200595, 2.0383809258777403, 2.7418957230221963]}, {"abc": [0.79385343, 0.62834842, 0.165504], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1028260093758355e-06, 1.006871617556944, 13.42945419305323]}, {"abc": [0.20614657, 0.37165158, 0.834496], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0820080528260094, 2.034953792443056, -2.7431510430532278]}, {"abc": [0.53715458, 0.87165158, 0.665504], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.08200803200595, 1.0068655034878704, 7.943152213809805]}, {"abc": [0.46284542, 0.12834842, 0.334496], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.082005949977095e-06, 2.03495990651213, 2.7431509361901965]}, {"abc": [0.87629354, 0.04755475, 0.82873879], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 5.041757419349308, 1.0163689494449262]}, {"abc": [0.12370646, 0.95244525, 0.17126121], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.08200595, -1.9999320093493078, 9.669934200555076]}, {"abc": [0.78118404, 0.45244525, 0.32873879], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.220446049250313e-16, 1.9999320093493076, 9.669934200555074]}, {"abc": [0.21881596, 0.54755475, 0.67126121], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.08200595, 1.0418934006506926, 1.0163689494449235]}, {"abc": [0.04369537, 0.20941163, 0.83428174], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0820017859881, 2.033659465312847, -6.210609454762432]}, {"abc": [0.95630463, 0.79058837, 0.16571826], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1640119002317455e-06, 1.008165944687153, 16.89691260476243]}, {"abc": [0.62487011, 0.29058837, 0.33428174], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 2.033653381662027, 6.210630827368732]}, {"abc": [0.37512989, 0.70941163, 0.66571826], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.08200595, 1.0081720283379734, 4.475672322631269]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2c", "number": 72, "point_group": "mmm", "symbol": "Ibam", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.96053752\n_cell_length_b   2.96053752\n_cell_length_c   29.41562071\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99985067\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg12 O12'\n_cell_volume   223.28031716\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  Mg  Mg0  1  0.66666778  0.33333222  0.16500111  1.0\n  Mg  Mg1  1  0.33333222  0.66666778  0.83499889  1.0\n  Mg  Mg2  1  0.33333222  0.66666778  0.66500111  1.0\n  Mg  Mg3  1  0.66666778  0.33333222  0.33499889  1.0\n  Mg  Mg4  1  0.66666844  0.33333156  0.58256071  1.0\n  Mg  Mg5  1  0.33333156  0.66666844  0.41743929  1.0\n  Mg  Mg6  1  0.33333156  0.66666844  0.08256071  1.0\n  Mg  Mg7  1  0.66666844  0.33333156  0.91743929  1.0\n  Mg  Mg8  1  0.00001432  0.99998568  0.75000000  1.0\n  Mg  Mg9  1  0.99998568  0.00001432  0.25000000  1.0\n  Mg  Mg10  1  -0.00000000  0.00000000  0.00000000  1.0\n  Mg  Mg11  1  -0.00000000  0.00000000  0.50000000  1.0\n  O  O12  1  0.66666868  0.33333132  0.04125484  1.0\n  O  O13  1  0.33333132  0.66666868  0.95874516  1.0\n  O  O14  1  0.33333132  0.66666868  0.54125484  1.0\n  O  O15  1  0.66666868  0.33333132  0.45874516  1.0\n  O  O16  1  0.66667228  0.33332772  0.79392053  1.0\n  O  O17  1  0.33332772  0.66667228  0.20607947  1.0\n  O  O18  1  0.33332772  0.66667228  0.29392053  1.0\n  O  O19  1  0.66667228  0.33332772  0.70607947  1.0\n  O  O20  1  0.00000074  -0.00000074  0.87623952  1.0\n  O  O21  1  -0.00000074  0.00000074  0.12376048  1.0\n  O  O22  1  -0.00000074  0.00000074  0.37623952  1.0\n  O  O23  1  0.00000074  -0.00000074  0.62376048  1.0\n", "composition": {"Mg": 12.0, "O": 12.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1192189"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.1964, "density": 3.596933130494756, "energy_above_hull": 0.04323758541666578, "formation_energy_per_atom": -2.995071584583334, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 223.28031716343904}, "record_id": "mp-1192189", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9605375175541897, "alpha": 90.0, "b": 2.9605375175541897, "beta": 90.0, "c": 29.41562071, "gamma": 119.9998506665699, "matrix": [[-1.4802721, -2.56389877, -0.0], [-1.4802721, 2.56389877, 0.0], [0.0, 0.0, -29.41562071]], "pbc": [true, true, true], "volume": 223.28031716343904}, "properties": {}, "sites": [{"abc": [0.66666778, 0.33333222, 0.16500111], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, -0.8546386322812614, -4.8536100684889885]}, {"abc": [0.33333222, 0.66666778, 0.83499889], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, 0.8546386322812614, -24.562010641511012]}, {"abc": [0.33333222, 0.66666778, 0.66500111], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, 0.8546386322812614, -19.561420423488986]}, {"abc": [0.66666778, 0.33333222, 0.33499889], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, -0.8546386322812614, -9.854200286511011]}, {"abc": [0.66666844, 0.33333156, 0.58256071], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, -0.8546420166276376, -17.136384885908303]}, {"abc": [0.33333156, 0.66666844, 0.41743929], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, 0.8546420166276376, -12.279235824091696]}, {"abc": [0.33333156, 0.66666844, 0.08256071], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, 0.8546420166276376, -2.4285745309083038]}, {"abc": [0.66666844, 0.33333156, 0.91743929], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802721, -0.8546420166276376, -26.987046179091696]}, {"abc": [1.432e-05, 0.99998568, 0.75], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802720999999999, 2.563825339939227, -22.0617155325]}, {"abc": [0.99998568, 1.432e-05, 0.25], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4802720999999999, -2.563825339939227, -7.3539051775]}, {"abc": [-0.0, 0.0, 0.0], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.0, 0.5], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, -14.707810355]}, {"abc": [0.66666868, 0.33333132, 0.04125484], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, -0.8546432472990473, -1.2135367258917364]}, {"abc": [0.33333132, 0.66666868, 0.95874516], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, 0.8546432472990473, -28.202083984108263]}, {"abc": [0.33333132, 0.66666868, 0.54125484], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, 0.8546432472990473, -15.921347080891737]}, {"abc": [0.66666868, 0.33333132, 0.45874516], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, -0.8546432472990473, -13.494273629108262]}, {"abc": [0.66667228, 0.33332772, 0.79392053], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, -0.8546617073701913, -23.353665184362175]}, {"abc": [0.33332772, 0.66667228, 0.20607947], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, 0.8546617073701913, -6.061955525637823]}, {"abc": [0.33332772, 0.66667228, 0.29392053], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, 0.8546617073701913, -8.645854829362177]}, {"abc": [0.66667228, 0.33332772, 0.70607947], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4802721, -0.8546617073701913, -20.769765880637824]}, {"abc": [7.4e-07, -7.4e-07, 0.87623952], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, -3.7945701796000004e-06, -25.77512937143246]}, {"abc": [-7.4e-07, 7.4e-07, 0.12376048], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.7945701796000004e-06, -3.640491338567541]}, {"abc": [-7.4e-07, 7.4e-07, 0.37623952], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.7945701796000004e-06, -11.067319016432458]}, {"abc": [7.4e-07, -7.4e-07, 0.62376048], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, -3.7945701796000004e-06, -18.34830169356754]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.36242297\n_cell_length_b   9.00632613\n_cell_length_c   10.17451277\n_cell_angle_alpha   96.13607717\n_cell_angle_beta   88.32727291\n_cell_angle_gamma   90.70177381\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   943.67811452\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.25049000  0.59038900  0.74896100  1.0\n  Mg  Mg1  1  0.99265200  0.58000800  0.92130100  1.0\n  Mg  Mg2  1  0.92582100  0.31926300  0.06729500  1.0\n  Mg  Mg3  1  0.44083700  0.64504200  0.28443600  1.0\n  Mg  Mg4  1  0.58938200  0.63834800  0.06483500  1.0\n  Mg  Mg5  1  0.43415300  0.77813100  0.89439200  1.0\n  Mg  Mg6  1  0.39497800  0.08120100  0.05483600  1.0\n  Mg  Mg7  1  0.69632900  0.62475900  0.81799100  1.0\n  Mg  Mg8  1  0.51991900  0.12020900  0.77504800  1.0\n  Mg  Mg9  1  0.90839700  0.98462500  0.85350800  1.0\n  Mg  Mg10  1  0.11609100  0.25537100  0.84940200  1.0\n  Mg  Mg11  1  0.48372700  0.41966800  0.80007200  1.0\n  Mg  Mg12  1  0.85957400  0.69458900  0.58142300  1.0\n  Mg  Mg13  1  0.47684000  0.29423800  0.30362600  1.0\n  Mg  Mg14  1  0.77474300  0.28779700  0.79024300  1.0\n  Mg  Mg15  1  0.01279900  0.58845600  0.27778200  1.0\n  Mg  Mg16  1  0.73530700  0.97197500  0.61141800  1.0\n  Mg  Mg17  1  0.67105600  0.99741200  0.97593600  1.0\n  Mg  Mg18  1  0.74519300  0.10609600  0.23331500  1.0\n  Mg  Mg19  1  0.21441900  0.97799300  0.31818200  1.0\n  Mg  Mg20  1  0.50722400  0.51419200  0.56418800  1.0\n  Mg  Mg21  1  0.98847400  0.99409200  0.15467900  1.0\n  Mg  Mg22  1  0.44703600  0.80808600  0.62292400  1.0\n  Mg  Mg23  1  0.22636300  0.74341000  0.10203500  1.0\n  Mg  Mg24  1  0.95635000  0.31761500  0.38696900  1.0\n  Mg  Mg25  1  0.84285100  0.75026500  0.09002500  1.0\n  Mg  Mg26  1  0.22503600  0.44803600  0.51197600  1.0\n  Mg  Mg27  1  0.47354700  0.01733600  0.41661900  1.0\n  Mg  Mg28  1  0.28906500  0.16082500  0.58161400  1.0\n  Mg  Mg29  1  0.01832000  0.08999800  0.54912700  1.0\n  Mg  Mg30  1  0.54803300  0.32853000  0.04897500  1.0\n  Mg  Mg31  1  0.73557400  0.48999000  0.31371000  1.0\n  Mg  Mg32  1  0.98234900  0.42599100  0.66356800  1.0\n  Mg  Mg33  1  0.28855300  0.42918000  0.03137700  1.0\n  Mg  Mg34  1  0.22479600  0.74423600  0.43700000  1.0\n  Mg  Mg35  1  0.16831600  0.92600400  0.92007500  1.0\n  Mg  Mg36  1  0.70785100  0.82172800  0.36159300  1.0\n  Mg  Mg37  1  0.11203200  0.85393700  0.66914800  1.0\n  Mg  Mg38  1  0.18437300  0.25839000  0.24166700  1.0\n  Mg  Mg39  1  0.69113800  0.25762700  0.51493900  1.0\n  O  O40  1  0.83103000  0.90355600  0.23695200  1.0\n  O  O41  1  0.40761800  0.27195600  0.91941500  1.0\n  O  O42  1  0.63901000  0.45947300  0.93888600  1.0\n  O  O43  1  0.66454600  0.05114400  0.42314100  1.0\n  O  O44  1  0.61324900  0.30197500  0.69194000  1.0\n  O  O45  1  0.66281700  0.77356400  0.55052400  1.0\n  O  O46  1  0.44207400  0.02922400  0.61171700  1.0\n  O  O47  1  0.13155000  0.75573200  0.27062700  1.0\n  O  O48  1  0.51488300  0.63798400  0.74962100  1.0\n  O  O49  1  0.86688700  0.59125800  0.74436500  1.0\n  O  O50  1  0.18517000  0.55766900  0.92722700  1.0\n  O  O51  1  0.82802200  0.30433500  0.24845800  1.0\n  O  O52  1  0.35517900  0.40923700  0.65309700  1.0\n  O  O53  1  0.13730700  0.28636400  0.05686300  1.0\n  O  O54  1  0.00088000  0.82348300  0.97752900  1.0\n  O  O55  1  0.37492100  0.62607400  0.47912500  1.0\n  O  O56  1  0.12800200  0.27896200  0.62620100  1.0\n  O  O57  1  0.41157700  0.42494900  0.18247100  1.0\n  O  O58  1  0.11963300  0.62287100  0.61109100  1.0\n  O  O59  1  0.40450800  0.67647100  0.05608300  1.0\n  O  O60  1  0.28252600  0.80929700  0.78010800  1.0\n  O  O61  1  0.72683200  0.06773700  0.79708300  1.0\n  O  O62  1  0.37974100  0.85322400  0.32698800  1.0\n  O  O63  1  0.92018200  0.55373400  0.10500200  1.0\n  O  O64  1  0.49371700  0.97936900  0.91046900  1.0\n  O  O65  1  0.33515600  0.17712200  0.37277900  1.0\n  O  O66  1  0.87525300  0.25620700  0.56229000  1.0\n  O  O67  1  0.91895300  0.90694700  0.62750400  1.0\n  O  O68  1  0.56567600  0.15085100  0.14974000  1.0\n  O  O69  1  0.17970000  0.95654000  0.51875500  1.0\n  O  O70  1  0.63418800  0.65022700  0.24787000  1.0\n  O  O71  1  0.05614200  0.11775000  0.31833300  1.0\n  O  O72  1  0.23302300  0.97403500  0.09900300  1.0\n  O  O73  1  0.85162500  0.09254000  0.03655300  1.0\n  O  O74  1  0.59898100  0.39657200  0.42048400  1.0\n  O  O75  1  0.12224000  0.43353200  0.35078000  1.0\n  O  O76  1  0.69678200  0.77765900  0.97287200  1.0\n  O  O77  1  0.94605400  0.35186100  0.85955900  1.0\n  O  O78  1  0.08749400  0.04293100  0.80155200  1.0\n  O  O79  1  0.88052400  0.56728800  0.41820900  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1244962"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2024999999999997, "density": 2.8368584507580414, "energy_above_hull": 0.329301713125, "formation_energy_per_atom": -2.7090074568750007, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0061624, "volume": 943.6781145213016}, "record_id": "mp-1244962", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.362422966888198, "alpha": 96.13607716781536, "b": 9.006326132277135, "beta": 88.32727291296624, "c": 10.174512774184326, "gamma": 90.7017738077199, "matrix": [[10.361292, -0.042378, 0.147112], [-0.066136, 8.990941, -0.522031], [0.150722, -0.49833, 10.161184]], "pbc": [true, true, true], "volume": 943.6781145213015}, "properties": {}, "sites": [{"abc": [0.25049, 0.590389, 0.748961], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.669238966018, 4.924307665699, 7.338979254645]}, {"abc": [0.992652, 0.580008, 0.921301], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [10.385658146618, 4.713639173741999, 9.20475784516]}, {"abc": [0.925821, 0.319263, 0.067295], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.581729779954, 2.797705236795, 0.6533310730789998]}, {"abc": [0.440837, 0.645042, 0.284436], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.567851146484, 5.639109782255999, 2.6183270246660006]}, {"abc": [0.589382, 0.638348, 0.064835], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.074313279086, 5.682063149522, 0.41226808463599995]}, {"abc": [0.434153, 0.778131, 0.894392], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.581728084883999, 6.532029010077, 8.745742292203001]}, {"abc": [0.394978, 0.081201, 0.054836], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.095377073832001, 0.6860085985769999, 0.572915250129]}, {"abc": [0.696329, 0.624759, 0.817991], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.296838275346, 5.180032822826999, 8.088051847663]}, {"abc": [0.519919, 0.120209, 0.775048], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.495899217580001, 0.6725292294469999, 7.889138836281]}, {"abc": [0.908397, 0.984625, 0.853508], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.4756898427, 8.388880592419, 8.292283159561]}, {"abc": [0.116091, 0.255371, 0.849402], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.3139871013600002, 1.8678233910530002, 8.514696812659]}, {"abc": [0.483727, 0.419668, 0.800072], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.1048699844200005, 3.354010965022, 7.981761145964]}, {"abc": [0.859574, 0.694589, 0.581423], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.94799310891, 5.918841167686999, 5.671802744861001]}, {"abc": [0.47684, 0.294238, 0.303626], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.966981870884001, 2.473963027858, 3.001747181886]}, {"abc": [0.774743, 0.287797, 0.790243], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.12741171101, 2.1609319939330005, 7.993539564221001]}, {"abc": [0.012799, 0.588456, 0.277782], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.135563908896, 5.151803677014, 2.5172846262399995]}, {"abc": [0.735307, 0.971975, 0.611418], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.646602141840001, 8.403121106489, 5.8135022010710005]}, {"abc": [0.671056, 0.997412, 0.975936], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.034137350112, 8.452896246644, 9.494705674724]}, {"abc": [0.745193, 0.106096, 0.233315], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.74931120773, 0.8060552234319999, 2.4249980766]}, {"abc": [0.214419, 0.977993, 0.318182], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.2049343517040003, 8.625431076971, 2.754106791633]}, {"abc": [0.507224, 0.514192, 0.564188], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.306524915032, 4.320422989959999, 5.539012651728]}, {"abc": [0.988474, 0.994092, 0.154679], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [10.199436008134, 8.818851783329999, 1.198191326172]}, {"abc": [0.447036, 0.808086, 0.622924], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.672315305944, 6.936087340397999, 5.973563799382]}, {"abc": [0.226363, 0.74341, 0.102035], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.3116258965060004, 6.623515536046001, 0.682014057386]}, {"abc": [0.95635, 0.317615, 0.386969], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.946340560178001, 2.6222912636449998, 3.906948896431]}, {"abc": [0.842851, 0.750265, 0.090025], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.696974545502, 6.665007851436999, 0.647092497697]}, {"abc": [0.225036, 0.448036, 0.511976], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.3791984442880003, 3.7635956661879995, 5.0014991545]}, {"abc": [0.473547, 0.017336, 0.416619], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.968205857946001, -0.07181476786000002, 4.293956833744001]}, {"abc": [0.289065, 0.160825, 0.581614], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.0721125750880005, 1.143882385135, 5.868456165681]}, {"abc": [0.01832, 0.089998, 0.549127], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.26663228140600004, 0.5347438852479998, 5.53549383227]}, {"abc": [0.548033, 0.32853, 0.048975], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.663983888506001, 2.9061635925059996, 0.40676337266600004]}, {"abc": [0.735574, 0.48999, 0.31371], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.636374021588, 4.217967921317999, 3.0400868252380002]}, {"abc": [0.982349, 0.425991, 0.663568], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [10.250245790228002, 3.4577541201689996, 6.664771362879001]}, {"abc": [0.288553, 0.42918, 0.031377], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.9661268461900003, 3.8308676589359996, 0.137231814724]}, {"abc": [0.224796, 0.744236, 0.437], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.345821718336, 6.464085351187999, 4.0849933338360005]}, {"abc": [0.168316, 0.926004, 0.920075], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.821404567878, 7.860013459565999, 8.890409878067999]}, {"abc": [0.707851, 0.821728, 0.361593], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.3344051206300005, 7.17791801668, 3.349378892856]}, {"abc": [0.112032, 0.853937, 0.669148], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.205175612768, 7.339492969780999, 6.370035616769]}, {"abc": [0.184373, 0.25839, 0.241667], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.9296781424500002, 2.194925969886, 2.3478587444139998]}, {"abc": [0.691138, 0.257627, 0.514939], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.221656846982001, 2.0304105589729997, 5.1995753407950005]}, {"abc": [0.83103, 0.903556, 0.236952], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.586500790488, 7.970521006696, 2.058283114292]}, {"abc": [0.407618, 0.271956, 0.919415], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3440391080700005, 1.9696942380419995, 9.26034102394]}, {"abc": [0.63901, 0.459473, 0.938886], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.732092270284, 3.636139607933, 9.394340290481]}, {"abc": [0.664546, 0.051144, 0.423141], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.94594935165, 0.22080670158600002, 4.370677496632]}, {"abc": [0.613249, 0.301975, 0.69194], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.438371119788001, 2.344236682153, 6.963505632623001]}, {"abc": [0.662817, 0.773564, 0.550524], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.8994561291880006, 6.652636799978, 5.287659606436001]}, {"abc": [0.442074, 0.029224, 0.611717], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.670724250818, -0.06081988479800002, 6.265547549272]}, {"abc": [0.13155, 0.755732, 0.270627], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3538363137420002, 6.654305445001999, 2.374727794276]}, {"abc": [0.514883, 0.637984, 0.749621], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.405643775374001, 5.3406981582399995, 7.359734953656]}, {"abc": [0.866887, 0.591258, 0.744365], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.055158080446, 4.908289446041999, 7.3825042035060005]}, {"abc": [0.18517, 0.557669, 0.927227], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.02147195055, 4.544056911358999, 9.157844380069001]}, {"abc": [0.828022, 0.304335, 0.248458], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.59669831154, 2.577354037779, 2.4875671223510003]}, {"abc": [0.355179, 0.409237, 0.653097], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7514841190700006, 3.338916118345, 6.474855479549]}, {"abc": [0.137307, 0.286364, 0.056863], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4123094562260001, 2.540526493688, 0.44850402789199995]}, {"abc": [0.00088, 0.823483, 0.977529], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.10199119121, 6.9167177482929985, 9.503097838922999]}, {"abc": [0.374921, 0.626074, 0.479125], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9154746061180004, 5.374343632246, 4.596802625858]}, {"abc": [0.128002, 0.278962, 0.626201], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.402198934874, 2.1906516701559995, 6.236147400386]}, {"abc": [0.411577, 0.424949, 0.182471], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.263867444482001, 3.712318803473, 1.692832769869]}, {"abc": [0.119633, 0.622871, 0.611091], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.290463107082, 5.290601626306999, 5.901849570639]}, {"abc": [0.404508, 0.676471, 0.056083], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.154939360206, 6.037020767797, 0.27623883056700005]}, {"abc": [0.282526, 0.809297, 0.780108], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.991390155176, 6.875617472009001, 7.545905770577001]}, {"abc": [0.726832, 0.067737, 0.797083], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.646576676638001, 0.18100731263100006, 8.170871921609]}, {"abc": [0.379741, 0.853224, 0.326988], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.927462848244, 7.492246049646, 2.9330403138400003]}, {"abc": [0.920182, 0.553734, 0.105002], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.513478754764, 4.887268604238, 0.9132481429980001]}, {"abc": [0.493717, 0.979369, 0.910469], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.188002162798001, 8.330812140433, 8.812813752161]}, {"abc": [0.335156, 0.177122, 0.372779], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.517121037398, 1.392523251764, 3.7447183050260002]}, {"abc": [0.875253, 0.256207, 0.56229], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.136556874104, 1.9862445734529999, 5.708544374279]}, {"abc": [0.918953, 0.906947, 0.627504], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.556137178372001, 7.802659508572999, 6.037918169115001]}, {"abc": [0.565676, 0.150851, 0.14974], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.873726643936, 1.257700289063, 1.5260045214910003]}, {"abc": [0.1797, 0.95654, 0.518755], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8768502340700002, 8.33406819839, 4.798257499579999]}, {"abc": [0.634188, 0.650227, 0.24787], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.565363100164, 5.695755917443001, 2.272510692099]}, {"abc": [0.056142, 0.11775, 0.318333], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.62189592789, 0.8976692331839997, 3.181430197926]}, {"abc": [0.233023, 0.974035, 0.099003], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3649224971220004, 8.698280003251, 0.5317917140430001]}, {"abc": [0.851625, 0.09254, 0.036553], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.823324415326, 0.7777160593999999, 0.44839726701200006]}, {"abc": [0.598981, 0.396572, 0.420484], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.2433655471080005, 3.3306320457139993, 4.153709708196001]}, {"abc": [0.12224, 0.433532, 0.35078], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2907625248880001, 3.7178761494919996, 3.356005950908]}, {"abc": [0.696782, 0.777659, 0.972872], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.314763720304001, 6.477546655763, 9.582074288603]}, {"abc": [0.946054, 0.351861, 0.859559], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.908625514270001, 2.6951255783189993, 8.689630704213]}, {"abc": [0.087494, 0.042931, 0.801552], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.024523118176, -0.01715514082100006, 8.135177462035]}, {"abc": [0.880524, 0.567288, 0.418209], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.148881414738, 4.854732000966, 4.082892324216]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.74147727\n_cell_length_b   10.46111231\n_cell_length_c   8.98087555\n_cell_angle_alpha   87.32552168\n_cell_angle_beta   92.03941530\n_cell_angle_gamma   86.39794205\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   911.72705958\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.54955400  0.76809400  0.11645900  1.0\n  Mg  Mg1  1  0.24008400  0.61944900  0.68070700  1.0\n  Mg  Mg2  1  0.84902200  0.39036700  0.95841900  1.0\n  Mg  Mg3  1  0.54200500  0.87196800  0.55528800  1.0\n  Mg  Mg4  1  0.35778200  0.38784700  0.54270000  1.0\n  Mg  Mg5  1  0.22658400  0.76870500  0.10354300  1.0\n  Mg  Mg6  1  0.53839600  0.31889900  0.86370200  1.0\n  Mg  Mg7  1  0.54266200  0.60267300  0.70419400  1.0\n  Mg  Mg8  1  0.21765900  0.18053600  0.40845800  1.0\n  Mg  Mg9  1  0.78873400  0.87633400  0.67631400  1.0\n  Mg  Mg10  1  0.24455000  0.35247100  0.83714200  1.0\n  Mg  Mg11  1  0.23944300  0.89163100  0.55520500  1.0\n  Mg  Mg12  1  0.95038500  0.62994000  0.65930000  1.0\n  Mg  Mg13  1  0.05427100  0.94576300  0.25480400  1.0\n  Mg  Mg14  1  0.08820200  0.56632200  0.96809700  1.0\n  Mg  Mg15  1  0.89912600  0.63415300  0.19967400  1.0\n  Mg  Mg16  1  0.03859700  0.22003600  0.13595000  1.0\n  Mg  Mg17  1  0.87720700  0.89303200  0.98211100  1.0\n  Mg  Mg18  1  0.74364500  0.63988000  0.89400200  1.0\n  Mg  Mg19  1  0.36719200  0.96623500  0.26318700  1.0\n  Mg  Mg20  1  0.85163300  0.11500000  0.46303500  1.0\n  Mg  Mg21  1  0.72566500  0.89012000  0.29506400  1.0\n  Mg  Mg22  1  0.57397800  0.03245300  0.94064700  1.0\n  Mg  Mg23  1  0.39354800  0.55547300  0.97556300  1.0\n  Mg  Mg24  1  0.67497200  0.35854300  0.61369000  1.0\n  Mg  Mg25  1  0.69151000  0.24766900  0.14613100  1.0\n  Mg  Mg26  1  0.08514200  0.69370100  0.39659000  1.0\n  Mg  Mg27  1  0.39880500  0.83035800  0.83277200  1.0\n  Mg  Mg28  1  0.35582100  0.27560300  0.12585100  1.0\n  Mg  Mg29  1  0.56060400  0.13288200  0.48210100  1.0\n  Mg  Mg30  1  0.56565600  0.50229400  0.23565400  1.0\n  Mg  Mg31  1  0.24668600  0.49793800  0.25306400  1.0\n  Mg  Mg32  1  0.02994300  0.32976600  0.67805300  1.0\n  Mg  Mg33  1  0.83386600  0.38114400  0.37930500  1.0\n  Mg  Mg34  1  0.36814400  0.11427000  0.70021400  1.0\n  Mg  Mg35  1  0.07643000  0.85813200  0.80145500  1.0\n  Mg  Mg36  1  0.38321600  0.70106700  0.39161200  1.0\n  Mg  Mg37  1  0.72338100  0.63502300  0.43573900  1.0\n  Mg  Mg38  1  0.23674900  0.03975400  0.97023200  1.0\n  Mg  Mg39  1  0.85425300  0.16091600  0.81130300  1.0\n  O  O40  1  0.69571700  0.91467600  0.07440500  1.0\n  O  O41  1  0.53205300  0.37636700  0.08300100  1.0\n  O  O42  1  0.08647400  0.49582300  0.75234300  1.0\n  O  O43  1  0.02376500  0.11258300  0.35244900  1.0\n  O  O44  1  0.39534200  0.74911500  0.61413500  1.0\n  O  O45  1  0.25912400  0.56400500  0.46399600  1.0\n  O  O46  1  0.52767400  0.83543300  0.33507900  1.0\n  O  O47  1  0.69148600  0.71882600  0.62054900  1.0\n  O  O48  1  0.22571300  0.84293500  0.33275400  1.0\n  O  O49  1  0.89470500  0.75179100  0.82755000  1.0\n  O  O50  1  0.10422300  0.63306400  0.18532900  1.0\n  O  O51  1  0.89479200  0.55384800  0.00985400  1.0\n  O  O52  1  0.37490500  0.04365800  0.47297500  1.0\n  O  O53  1  0.23830800  0.42718600  0.03775400  1.0\n  O  O54  1  0.23356200  0.12491800  0.17129800  1.0\n  O  O55  1  0.91615300  0.55376700  0.44578600  1.0\n  O  O56  1  0.23786900  0.96827000  0.75798900  1.0\n  O  O57  1  0.69733100  0.45739900  0.79656000  1.0\n  O  O58  1  0.39336600  0.47456900  0.76090900  1.0\n  O  O59  1  0.37852200  0.18949400  0.91411100  1.0\n  O  O60  1  0.07735700  0.92051500  0.03511100  1.0\n  O  O61  1  0.69486800  0.18689500  0.94012800  1.0\n  O  O62  1  0.38887200  0.90487100  0.04926800  1.0\n  O  O63  1  0.91671900  0.81660000  0.29447700  1.0\n  O  O64  1  0.54090500  0.68179100  0.91129800  1.0\n  O  O65  1  0.68956100  0.21732200  0.35714100  1.0\n  O  O66  1  0.90424100  0.99173400  0.77643100  1.0\n  O  O67  1  0.71415800  0.98004700  0.49270200  1.0\n  O  O68  1  0.39927000  0.62447500  0.18858700  1.0\n  O  O69  1  0.08928000  0.76362300  0.60335000  1.0\n  O  O70  1  0.69689700  0.64203900  0.21569500  1.0\n  O  O71  1  0.21569800  0.26215300  0.62699200  1.0\n  O  O72  1  0.87053100  0.32736500  0.17475400  1.0\n  O  O73  1  0.53270600  0.96403400  0.74780100  1.0\n  O  O74  1  0.61997700  0.48061900  0.45128700  1.0\n  O  O75  1  0.32481400  0.32650100  0.33579100  1.0\n  O  O76  1  0.23514800  0.69753900  0.89598200  1.0\n  O  O77  1  0.51733600  0.25304000  0.63999200  1.0\n  O  O78  1  0.00164700  0.25859400  0.90251200  1.0\n  O  O79  1  0.85990900  0.26812100  0.59521000  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245039"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9229000000000003, "density": 2.9362748487539134, "energy_above_hull": 0.25434462224999965, "formation_energy_per_atom": -2.7839645477500006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0032762, "volume": 911.7270595806997}, "record_id": "mp-1245039", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.741477272099392, "alpha": 87.32552168253545, "b": 10.461112313296088, "beta": 92.03941530201963, "c": 8.980875553373068, "gamma": 86.39794205347245, 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8.155528281762999]}, {"abc": [0.517336, 0.25304, 0.639992], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.014410317944, 2.953631815112, 5.710246727432]}, {"abc": [0.001647, 0.258594, 0.902512], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.04764203282, 2.91584003495, 8.158000497175]}, {"abc": [0.859909, 0.268121, 0.59521], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.361868768989, 3.205418769387, 5.251762400452001]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.79490492\n_cell_length_b   9.75943183\n_cell_length_c   10.06863539\n_cell_angle_alpha   91.47733468\n_cell_angle_beta   88.38553096\n_cell_angle_gamma   88.97787389\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   961.62023390\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.48552100  0.72599600  0.14568500  1.0\n  Mg  Mg1  1  0.15838900  0.48957400  0.84926700  1.0\n  Mg  Mg2  1  0.70960400  0.51510400  0.94225600  1.0\n  Mg  Mg3  1  0.50501900  0.00771400  0.69732100  1.0\n  Mg  Mg4  1  0.22209000  0.41075700  0.48073100  1.0\n  Mg  Mg5  1  0.21708400  0.61699400  0.15217900  1.0\n  Mg  Mg6  1  0.64127800  0.26127800  0.82357800  1.0\n  Mg  Mg7  1  0.59607000  0.45759800  0.60431300  1.0\n  Mg  Mg8  1  0.03389000  0.19453800  0.33677300  1.0\n  Mg  Mg9  1  0.99550200  0.80062500  0.42032400  1.0\n  Mg  Mg10  1  0.93748400  0.35367900  0.02639100  1.0\n  Mg  Mg11  1  0.19742800  0.06630500  0.54901200  1.0\n  Mg  Mg12  1  0.04309300  0.56402500  0.61365400  1.0\n  Mg  Mg13  1  0.17441200  0.78946600  0.95664100  1.0\n  Mg  Mg14  1  0.93244200  0.67617800  0.87143300  1.0\n  Mg  Mg15  1  0.90435600  0.71349300  0.17061900  1.0\n  Mg  Mg16  1  0.82076200  0.10154100  0.98357600  1.0\n  Mg  Mg17  1  0.68928100  0.87677600  0.94928700  1.0\n  Mg  Mg18  1  0.52617100  0.69227800  0.78386500  1.0\n  Mg  Mg19  1  0.32079100  0.98245200  0.26983400  1.0\n  Mg  Mg20  1  0.81626500  0.31544000  0.46625500  1.0\n  Mg  Mg21  1  0.71342100  0.98509400  0.31216100  1.0\n  Mg  Mg22  1  0.39147000  0.97472300  0.95291100  1.0\n  Mg  Mg23  1  0.41922600  0.46380100  0.96850800  1.0\n  Mg  Mg24  1  0.75061400  0.64199700  0.43607100  1.0\n  Mg  Mg25  1  0.54901600  0.14900300  0.10151900  1.0\n  Mg  Mg26  1  0.26612400  0.71162000  0.37264500  1.0\n  Mg  Mg27  1  0.23404100  0.77066000  0.64110900  1.0\n  Mg  Mg28  1  0.29270500  0.27920200  0.21243600  1.0\n  Mg  Mg29  1  0.44925900  0.18276500  0.43600800  1.0\n  Mg  Mg30  1  0.68025800  0.40958600  0.19242200  1.0\n  Mg  Mg31  1  0.47007700  0.48099100  0.35238300  1.0\n  Mg  Mg32  1  0.97966300  0.28280400  0.73683200  1.0\n  Mg  Mg33  1  0.02454200  0.46905600  0.27141500  1.0\n  Mg  Mg34  1  0.33656800  0.30161400  0.71038700  1.0\n  Mg  Mg35  1  0.02143200  0.99663700  0.81383700  1.0\n  Mg  Mg36  1  0.52409300  0.82119100  0.49301500  1.0\n  Mg  Mg37  1  0.76397500  0.79292000  0.67406600  1.0\n  Mg  Mg38  1  0.18262300  0.16875100  0.98472700  1.0\n  Mg  Mg39  1  0.81985800  0.07358900  0.60393000  1.0\n  O  O40  1  0.70191100  0.00773100  0.10986500  1.0\n  O  O41  1  0.72694400  0.29392700  0.00612600  1.0\n  O  O42  1  0.94560900  0.46854500  0.86393800  1.0\n  O  O43  1  0.84831500  0.12511800  0.39264000  1.0\n  O  O44  1  0.55034100  0.45332000  0.80694100  1.0\n  O  O45  1  0.42734700  0.37760700  0.52665400  1.0\n  O  O46  1  0.41667500  0.82729700  0.67888000  1.0\n  O  O47  1  0.90466700  0.69596500  0.56137200  1.0\n  O  O48  1  0.47509600  0.68675100  0.34725600  1.0\n  O  O49  1  0.10491100  0.69610200  0.77414600  1.0\n  O  O50  1  0.06559000  0.66660900  0.27855900  1.0\n  O  O51  1  0.86161200  0.50761000  0.14824900  1.0\n  O  O52  1  0.37220400  0.12658100  0.61892700  1.0\n  O  O53  1  0.28709700  0.32531100  0.90653900  1.0\n  O  O54  1  0.29217100  0.80343000  0.17549300  1.0\n  O  O55  1  0.21654200  0.60836300  0.52690400  1.0\n  O  O56  1  0.20439800  0.97562900  0.88957100  1.0\n  O  O57  1  0.73457300  0.69480800  0.85229300  1.0\n  O  O58  1  0.14851100  0.38406700  0.67469800  1.0\n  O  O59  1  0.34221000  0.10428100  0.10646000  1.0\n  O  O60  1  0.97855600  0.79847500  0.01610300  1.0\n  O  O61  1  0.54018500  0.09665800  0.87613100  1.0\n  O  O62  1  0.50425700  0.99473300  0.35715800  1.0\n  O  O63  1  0.80671800  0.80109000  0.32447400  1.0\n  O  O64  1  0.50245700  0.80709500  0.96192000  1.0\n  O  O65  1  0.50778400  0.29102300  0.24716800  1.0\n  O  O66  1  0.01922600  0.09423400  0.64168000  1.0\n  O  O67  1  0.66819200  0.94717500  0.58288700  1.0\n  O  O68  1  0.56145800  0.53819900  0.08903000  1.0\n  O  O69  1  0.18099600  0.88255500  0.46524000  1.0\n  O  O70  1  0.62474100  0.65755800  0.59751400  1.0\n  O  O71  1  0.23440200  0.16738200  0.37547900  1.0\n  O  O72  1  0.07895400  0.28721400  0.16068400  1.0\n  O  O73  1  0.81980100  0.96837800  0.81732500  1.0\n  O  O74  1  0.68832100  0.45124400  0.39838700  1.0\n  O  O75  1  0.27111400  0.47195500  0.27888100  1.0\n  O  O76  1  0.26659400  0.60057700  0.97085200  1.0\n  O  O77  1  0.76239600  0.27773700  0.65734500  1.0\n  O  O78  1  0.99105000  0.18175800  0.91642500  1.0\n  O  O79  1  0.00465400  0.38121700  0.44134500  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245045"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8658, "density": 2.7839277290451925, "energy_above_hull": 0.3156935359999995, "formation_energy_per_atom": -2.7226156340000003, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0017428, "volume": 961.6202339036048}, "record_id": "mp-1245045", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.79490491967824, "alpha": 91.4773346790428, "b": 9.759431832249918, "beta": 88.38553096225297, "c": 10.068635392230716, "gamma": 88.9778738889929, "matrix": [[9.793542, 0.085003, 0.139542], [0.09115, 9.758252, -0.121323], [0.141458, -0.135779, 10.066726]], "pbc": [true, true, true], "volume": 961.6202339036048}, "properties": {}, "sites": [{"abc": [0.485521, 0.725996, 0.145685], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.841753149512, 7.10594169694, 1.446241535984]}, {"abc": [0.158389, 0.489574, 0.849267], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.715949605224, 4.675537380822, 8.512043521277999]}, {"abc": [0.709604, 0.515104, 0.942256], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.129777956216, 4.958894529596001, 9.521958572632]}, {"abc": [0.505019, 0.007714, 0.697321], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.045269552415999, 0.023521737926, 7.089274916721999]}, {"abc": [0.22209, 0.410757, 0.480731], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.2804914891280004, 3.9618754585850007, 4.820543867975]}, {"abc": [0.217084, 0.616994, 0.152179], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.2037872116100004, 6.018573013299, 1.48738106842]}, {"abc": [0.641278, 0.261278, 0.823578], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.4207002131, 2.492302522628, 8.348520249509999]}, {"abc": [0.59607, 0.457598, 0.604313], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.964831545994, 4.433971322079, 6.1111130270239995]}, {"abc": [0.03389, 0.194538, 0.336773], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.3972745121140001, 1.855504878079, 3.3713286598039995]}, {"abc": [0.995502, 0.800625, 0.420324], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.881925809226, 7.84024999161, 4.273066652432999]}, {"abc": [0.937484, 0.353679, 0.026391], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.217259987256, 3.5273944179710006, 0.35357996087699994]}, {"abc": [0.197428, 0.066305, 0.549012], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.0172252502220003, 0.5892585707960001, 5.546258551172999]}, {"abc": [0.043093, 0.564025, 0.613654], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.560250251688, 5.424239792113, 6.115070755134999]}, {"abc": [0.174412, 0.789466, 0.956641], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.9153955957820001, 7.588741958329001, 9.558800243152]}, {"abc": [0.932442, 0.676178, 0.871433], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.316814683578, 6.5592533868750005, 8.820556116427998]}, {"abc": [0.904356, 0.713493, 0.170619], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.946018778404001, 7.016150990103001, 1.7572072571069997]}, {"abc": [0.820762, 0.101541, 0.983576], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.186557274962, 0.9270809329140001, 10.003601604437]}, {"abc": [0.689281, 0.876776, 0.949287], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.964704796148, 8.485498868822, 9.546022679015998]}, {"abc": [0.526171, 0.692278, 0.783865], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.327062902552001, 6.693716885733999, 7.880387885877999]}, {"abc": [0.320791, 0.982452, 0.269834], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.269400809494, 9.577644600591, 2.64191473721]}, {"abc": [0.816265, 0.31544, 0.466255], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.08883341642, 3.0842203470300005, 4.76929445464]}, {"abc": [0.713421, 0.985094, 0.312161], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.12086751602, 9.631053512532, 3.1224768887059997]}, {"abc": [0.39147, 0.974723, 0.952911], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.057520772428, 9.415483485937, 9.529064127597]}, {"abc": [0.419226, 0.463801, 0.968508], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.284986104306, 4.430019455798001, 9.751934570577]}, {"abc": [0.750614, 0.641997, 0.436071], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.471373492856, 6.269363666777, 4.416660450303]}, {"abc": [0.549016, 0.149003, 0.101519], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.404753552824, 1.486892681503, 1.080497256497]}, {"abc": [0.266124, 0.71162, 0.372645], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.7238743506180008, 6.9161912611570004, 3.7021147122179996]}, {"abc": [0.234041, 0.77066, 0.641109], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.4530260191439996, 7.453139534532, 6.393028405176]}, {"abc": [0.292705, 0.279202, 0.212436], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.922118745098, 2.720559930375, 2.1455060214]}, {"abc": [0.449259, 0.182765, 0.436008], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.478172734792001, 1.7624545593250005, 4.429689971090999]}, {"abc": [0.680258, 0.409586, 0.192422], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.7266886890120015, 4.0285405077080005, 1.9822919099299998]}, {"abc": [0.470077, 0.480991, 0.352383], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.697408566798001, 4.685743131606, 3.5545833216989995]}, {"abc": [0.979663, 0.282804, 0.736832], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.724379102002, 2.742900680469, 7.519879356685999]}, {"abc": [0.024542, 0.469056, 0.271415], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.321501385234, 4.542400336453, 2.678777795966]}, {"abc": [0.336568, 0.301614, 0.710387], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.4241748842019994, 2.875379071959, 7.161643939495999]}, {"abc": [0.021432, 0.996637, 0.813837], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.41586240904000005, 9.616754808797001, 8.074749761055]}, {"abc": [0.524093, 0.821191, 0.493015], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.277319282926, 7.990997111726001, 4.936550548602999]}, {"abc": [0.763975, 0.79292, 0.674066], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.649647935677999, 7.7109293353510004, 6.796044894206]}, {"abc": [0.182623, 0.168751, 0.984727], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.9432051862820001, 1.528533038788, 9.917987094895]}, {"abc": [0.819858, 0.073589, 0.60393], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.121452124326002, 0.705789384532, 6.185074419968999]}, {"abc": [0.701911, 0.007731, 0.109865], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.890440822582, 0.12018822710999999, 1.2029889686389998]}, {"abc": [0.726944, 0.293927, 0.006126], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.147014613406001, 2.9291743742820002, 0.127447877703]}, {"abc": [0.945609, 0.468545, 0.863938], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.425780275432, 4.5352551474650005, 8.772134013031]}, {"abc": [0.848315, 0.125118, 0.39264], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.37495515655, 1.2397300271210001, 4.055795177255999]}, {"abc": [0.550341, 0.45332, 0.806941], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.5452560758, 4.360825790624, 8.145051486627999]}, {"abc": [0.427347, 0.377607, 0.526654], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.294159092656, 3.6496014865390007, 5.315501955816999]}, {"abc": [0.416675, 0.827297, 0.67888], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.25216524144, 8.016213582349001, 6.791872455799]}, {"abc": [0.904667, 0.695965, 0.561372], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.002742030639999, 6.792078733393001, 5.6929805888909994]}, {"abc": [0.475096, 0.686751, 0.347256], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.764592122930001, 6.694723832116, 3.4787081583149995]}, {"abc": [0.104911, 0.696102, 0.774146], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2004091269300001, 6.696543713703001, 7.723301973811999]}, {"abc": [0.06559, 0.666609, 0.278559], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.742524229152, 6.472691491777, 2.732454683907]}, {"abc": [0.861612, 0.50761, 0.148249], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.505472968246002, 5.006496801585, 1.5510283564479999]}, {"abc": [0.372204, 0.126581, 0.618927], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.744285540284, 1.1828104638910002, 6.267149426906999]}, {"abc": [0.287097, 0.325311, 0.906539], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9695858190860003, 3.0757818637820002, 9.126474104435]}, {"abc": [0.292171, 0.80343, 0.175493], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9594464929760003, 7.841079551826, 1.70993553371]}, {"abc": [0.216542, 0.608363, 0.526904], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.250700245246, 5.883423682886001, 5.260606475819]}, {"abc": [0.204398, 0.975629, 0.889571], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.216545915584, 9.417023022893002, 8.865223383095]}, {"abc": [0.734573, 0.694808, 0.852293], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.37796693996, 6.726828973088, 8.598007697299998]}, {"abc": [0.148511, 0.384067, 0.674698], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.584897852696, 3.668836631675, 6.766127260068999]}, {"abc": [0.34221, 0.104281, 0.10646], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3760128396500004, 1.032234121102, 1.106804634017]}, {"abc": [0.978556, 0.798475, 0.016103], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.658588179776, 7.872714012131001, 0.20178076770499997]}, {"abc": [0.540185, 0.096658, 0.876131], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.423070600968, 0.8701702763220001, 8.883422373842]}, {"abc": [0.504257, 0.994733, 0.357158], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.079654877608, 9.701224088405, 3.5450927632429994]}, {"abc": [0.806718, 0.80109, 0.324474], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.019545411748002, 7.841754789588, 3.2817712532099996]}, {"abc": [0.502457, 0.807095, 0.96192], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1304717213040005, 7.7879382146310006, 9.655579741928998]}, {"abc": [0.507784, 0.291023, 0.247168], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.034494568322001, 2.8494787112760003, 2.5237219434669997]}, {"abc": [0.019226, 0.094234, 0.64168], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.287650837032, 0.8340667179260001, 6.450866822589999]}, {"abc": [0.668192, 0.947175, 0.582887], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.71275544656, 9.220426848703001, 5.8460904535010005]}, {"abc": [0.561458, 0.538199, 0.08903], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.560313348826, 5.287518678152001, 0.909291670739]}, {"abc": [0.180996, 0.882555, 0.46524], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.918848736002, 8.564409474887999, 4.6016259278069995]}, {"abc": [0.624741, 0.657558, 0.597514], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.262886769734, 6.388591674433, 6.022410418551999]}, {"abc": [0.234402, 0.167382, 0.375479], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.363997209566, 1.6022984463290002, 3.7922458492519997]}, {"abc": [0.078954, 0.287214, 0.160684], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.82214890844, 2.7876004039540003, 1.5937335355299997]}, {"abc": [0.819801, 0.968378, 0.817325], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.232640339691999, 9.408386528484, 8.224696974997999]}, {"abc": [0.688321, 0.451244, 0.398387], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.838586541828, 4.407769426978, 4.051756184132]}, {"abc": [0.271114, 0.471955, 0.278881], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7376349925360004, 4.590635142703, 2.7879914069289997]}, {"abc": [0.266594, 0.600577, 0.970852], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.802976911714, 5.751421687478, 9.737638327129]}, {"abc": [0.762396, 0.277737, 0.657345], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.584859683192, 2.685779936157, 6.690002379050999]}, {"abc": [0.99105, 0.181758, 0.916425], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.85209268845, 1.733451320091, 9.341641047816]}, {"abc": [0.004654, 0.381217, 0.441345], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.14275885502799998, 3.660481773891, 4.397298224846999]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.34368740\n_cell_length_b   9.58352635\n_cell_length_c   9.59328170\n_cell_angle_alpha   91.11336285\n_cell_angle_beta   91.69410532\n_cell_angle_gamma   87.31937289\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   949.36148480\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.73843500  0.77005000  0.91942600  1.0\n  Mg  Mg1  1  0.19910700  0.42006200  0.59637100  1.0\n  Mg  Mg2  1  0.85806000  0.50907800  0.17281200  1.0\n  Mg  Mg3  1  0.61922800  0.80912700  0.60699100  1.0\n  Mg  Mg4  1  0.44092100  0.66260100  0.41342800  1.0\n  Mg  Mg5  1  0.26992900  0.70714100  0.06985200  1.0\n  Mg  Mg6  1  0.58229500  0.01750200  0.84004900  1.0\n  Mg  Mg7  1  0.58011100  0.39357200  0.99702000  1.0\n  Mg  Mg8  1  0.89601000  0.57381000  0.55556700  1.0\n  Mg  Mg9  1  0.87227700  0.92578200  0.63030800  1.0\n  Mg  Mg10  1  0.33054300  0.19980800  0.71549900  1.0\n  Mg  Mg11  1  0.96269700  0.78668200  0.37298900  1.0\n  Mg  Mg12  1  0.80001700  0.45181300  0.84661100  1.0\n  Mg  Mg13  1  0.11410800  0.99033000  0.17003000  1.0\n  Mg  Mg14  1  0.01725500  0.65545300  0.98885100  1.0\n  Mg  Mg15  1  0.74565700  0.92947300  0.19043800  1.0\n  Mg  Mg16  1  0.12410700  0.29242200  0.22413300  1.0\n  Mg  Mg17  1  0.87439900  0.16453900  0.22830600  1.0\n  Mg  Mg18  1  0.78389000  0.18690700  0.97195200  1.0\n  Mg  Mg19  1  0.74894200  0.19580600  0.67942300  1.0\n  Mg  Mg20  1  0.02780900  0.07281100  0.44485300  1.0\n  Mg  Mg21  1  0.62805500  0.30386400  0.27973800  1.0\n  Mg  Mg22  1  0.35255100  0.16996300  0.06914600  1.0\n  Mg  Mg23  1  0.27161800  0.44824900  0.89124600  1.0\n  Mg  Mg24  1  0.83576500  0.32090800  0.46592900  1.0\n  Mg  Mg25  1  0.55285700  0.66716800  0.08601300  1.0\n  Mg  Mg26  1  0.15839100  0.58753800  0.35364200  1.0\n  Mg  Mg27  1  0.44929700  0.66793400  0.77379700  1.0\n  Mg  Mg28  1  0.05260200  0.29805400  0.94909000  1.0\n  Mg  Mg29  1  0.31032500  0.19600000  0.41594900  1.0\n  Mg  Mg30  1  0.54430100  0.41744600  0.61587500  1.0\n  Mg  Mg31  1  0.37871000  0.44113100  0.19070600  1.0\n  Mg  Mg32  1  0.01301800  0.23051200  0.67787100  1.0\n  Mg  Mg33  1  0.68858800  0.66476100  0.35374600  1.0\n  Mg  Mg34  1  0.25570800  0.95280800  0.57614800  1.0\n  Mg  Mg35  1  0.12031700  0.73251300  0.71261100  1.0\n  Mg  Mg36  1  0.39783200  0.89920300  0.26286200  1.0\n  Mg  Mg37  1  0.59965200  0.06518300  0.46924300  1.0\n  Mg  Mg38  1  0.31891200  0.91050800  0.90100700  1.0\n  Mg  Mg39  1  0.96643400  0.97486900  0.93187000  1.0\n  O  O40  1  0.75425000  0.98525500  0.98954400  1.0\n  O  O41  1  0.49000500  0.27838200  0.14223100  1.0\n  O  O42  1  0.94140300  0.47089000  0.98426600  1.0\n  O  O43  1  0.69908000  0.09774900  0.29544200  1.0\n  O  O44  1  0.53378000  0.61904900  0.59000500  1.0\n  O  O45  1  0.53574100  0.54637900  0.27295900  1.0\n  O  O46  1  0.54358800  0.84169900  0.39912700  1.0\n  O  O47  1  0.80898800  0.76208300  0.51030800  1.0\n  O  O48  1  0.28653900  0.72437600  0.29812400  1.0\n  O  O49  1  0.92224600  0.78991900  0.82849100  1.0\n  O  O50  1  0.14567100  0.88963200  0.99967100  1.0\n  O  O51  1  0.02242100  0.64389700  0.21497000  1.0\n  O  O52  1  0.27541400  0.07674800  0.24640800  1.0\n  O  O53  1  0.22665600  0.33976800  0.06480400  1.0\n  O  O54  1  0.01822500  0.15592100  0.09064700  1.0\n  O  O55  1  0.81382900  0.50437400  0.37605600  1.0\n  O  O56  1  0.29956300  0.81276100  0.71696500  1.0\n  O  O57  1  0.65735400  0.28018100  0.83889300  1.0\n  O  O58  1  0.37468100  0.40548500  0.69840100  1.0\n  O  O59  1  0.41335000  0.54115000  0.00479200  1.0\n  O  O60  1  0.92299600  0.15567200  0.83511000  1.0\n  O  O61  1  0.39433300  0.09327100  0.88041600  1.0\n  O  O62  1  0.42034200  0.83409800  0.06954000  1.0\n  O  O63  1  0.95229500  0.96245400  0.27319500  1.0\n  O  O64  1  0.66443200  0.57082000  0.92828200  1.0\n  O  O65  1  0.63947700  0.28330200  0.49986900  1.0\n  O  O66  1  0.06528500  0.88565000  0.54603800  1.0\n  O  O67  1  0.68132100  0.00389000  0.65670400  1.0\n  O  O68  1  0.75981600  0.32333500  0.12889700  1.0\n  O  O69  1  0.08982100  0.58753000  0.54945100  1.0\n  O  O70  1  0.73309900  0.72886000  0.15949900  1.0\n  O  O71  1  0.15308500  0.32376900  0.77821900  1.0\n  O  O72  1  0.99142100  0.26541200  0.35575500  1.0\n  O  O73  1  0.57280600  0.81542200  0.81284700  1.0\n  O  O74  1  0.86501500  0.40259700  0.66046400  1.0\n  O  O75  1  0.25907100  0.39763300  0.36465500  1.0\n  O  O76  1  0.17891100  0.62931900  0.89195900  1.0\n  O  O77  1  0.41619700  0.08232900  0.54465200  1.0\n  O  O78  1  0.88632400  0.12676200  0.55873000  1.0\n  O  O79  1  0.17496900  0.15766700  0.56032000  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245128"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9477000000000002, "density": 2.8198755446162225, "energy_above_hull": 0.34555354887499945, "formation_energy_per_atom": -2.6927556211250008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0090847, "volume": 949.3614847954266}, "record_id": "mp-1245128", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.343687404016856, "alpha": 91.11336284867859, "b": 9.583526352981611, "beta": 91.69410532415769, "c": 9.593281698025864, "gamma": 87.31937288884517, "matrix": [[10.340041, 0.23376, -0.144144], [0.230482, 9.5803, -0.093313], [-0.147975, -0.089482, 9.591723]], "pbc": [true, true, true], "volume": 949.3614847954265}, "properties": {}, "sites": [{"abc": [0.738435, 0.77005, 0.919426], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.676878777584999, 7.467654503268, 8.640582860708001]}, {"abc": [0.199107, 0.420062, 0.596371], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.067343274546, 4.0174987610979995, 5.652328112419]}, {"abc": [0.85806, 0.509078, 0.172812], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.964137040355999, 5.062236505616, 1.486377039022]}, {"abc": [0.619228, 0.809127, 0.606991], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.499512624336999, 7.842115366718001, 5.657329466909999]}, {"abc": [0.440921, 0.662601, 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"label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5423711466180001, 3.0679527077419997, 7.4121829404]}, {"abc": [0.991421, 0.265412, 0.355755], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.259863630719998, 2.7426474876499993, 3.2446296372849996]}, {"abc": [0.572806, 0.815422, 0.812847], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.990496583625, 7.873151341905999, 7.637947244231]}, {"abc": [0.865015, 0.402597, 0.660464], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.939349766968999, 4.0001063058519994, 6.172733483451001]}, {"abc": [0.259071, 0.397633, 0.364655], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7164921873919994, 3.8373738081499997, 3.423221892212]}, {"abc": [0.178911, 0.629319, 0.891959], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8630061440839996, 5.991072775821999, 8.470911064326]}, {"abc": [0.416197, 0.082329, 0.544652], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.241874516955, 0.8372901791559999, 5.156476449051]}, {"abc": [0.886324, 0.126762, 0.55873], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.111164786818, 1.3716088089799998, 5.219596562627999]}, {"abc": [0.174969, 0.157667, 0.56032], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7626126872230001, 1.5012593593, 5.334501119053001]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.10282698\n_cell_length_b   10.84726784\n_cell_length_c   9.16935472\n_cell_angle_alpha   95.00821539\n_cell_angle_beta   91.86072832\n_cell_angle_gamma   84.00621522\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   995.26659536\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.71723900  0.65722400  0.00567200  1.0\n  Mg  Mg1  1  0.18172600  0.64289300  0.72610500  1.0\n  Mg  Mg2  1  0.69867900  0.35757100  0.06303400  1.0\n  Mg  Mg3  1  0.55014200  0.91075000  0.57949400  1.0\n  Mg  Mg4  1  0.35473100  0.60303200  0.50757700  1.0\n  Mg  Mg5  1  0.27424200  0.76981900  0.10314200  1.0\n  Mg  Mg6  1  0.50583100  0.21408500  0.89544400  1.0\n  Mg  Mg7  1  0.59581400  0.62953100  0.63399700  1.0\n  Mg  Mg8  1  0.13265400  0.39428400  0.38330100  1.0\n  Mg  Mg9  1  0.81561100  0.83855700  0.74129300  1.0\n  Mg  Mg10  1  0.27963800  0.37020000  0.71084600  1.0\n  Mg  Mg11  1  0.27925600  0.87096600  0.56150800  1.0\n  Mg  Mg12  1  0.94479800  0.59790100  0.61475200  1.0\n  Mg  Mg13  1  0.13738700  0.01551600  0.24544700  1.0\n  Mg  Mg14  1  0.00639600  0.59019700  0.92856000  1.0\n  Mg  Mg15  1  0.89653000  0.77390300  0.15336700  1.0\n  Mg  Mg16  1  0.97866600  0.34101900  0.04265600  1.0\n  Mg  Mg17  1  0.87275000  0.03043500  0.07398300  1.0\n  Mg  Mg18  1  0.73304700  0.45417600  0.79994300  1.0\n  Mg  Mg19  1  0.40257100  0.96212500  0.29703300  1.0\n  Mg  Mg20  1  0.89041800  0.03632700  0.57966200  1.0\n  Mg  Mg21  1  0.73086200  0.90676400  0.35286200  1.0\n  Mg  Mg22  1  0.60720700  0.93207400  0.02076700  1.0\n  Mg  Mg23  1  0.41488400  0.60158500  0.89819500  1.0\n  Mg  Mg24  1  0.60124900  0.28858200  0.61491900  1.0\n  Mg  Mg25  1  0.63737100  0.19540600  0.24037800  1.0\n  Mg  Mg26  1  0.09489700  0.76621300  0.34972200  1.0\n  Mg  Mg27  1  0.38815000  0.86377100  0.85218700  1.0\n  Mg  Mg28  1  0.31228700  0.24816400  0.12487800  1.0\n  Mg  Mg29  1  0.35937500  0.19281500  0.46651900  1.0\n  Mg  Mg30  1  0.50578100  0.42204000  0.32160300  1.0\n  Mg  Mg31  1  0.23143400  0.52614400  0.17600200  1.0\n  Mg  Mg32  1  0.02566700  0.31281100  0.65998300  1.0\n  Mg  Mg33  1  0.81797100  0.35127400  0.44659600  1.0\n  Mg  Mg34  1  0.35711000  0.08829900  0.73157400  1.0\n  Mg  Mg35  1  0.08062700  0.87725400  0.85579800  1.0\n  Mg  Mg36  1  0.52486500  0.70986800  0.24864500  1.0\n  Mg  Mg37  1  0.74310300  0.57949100  0.38454000  1.0\n  Mg  Mg38  1  0.13779800  0.11004000  0.90223700  1.0\n  Mg  Mg39  1  0.84515100  0.18089400  0.83949100  1.0\n  O  O40  1  0.78404300  0.82249100  0.97331700  1.0\n  O  O41  1  0.51177900  0.29171900  0.10391700  1.0\n  O  O42  1  0.07913700  0.48686900  0.74868700  1.0\n  O  O43  1  0.70183800  0.02352800  0.18303200  1.0\n  O  O44  1  0.44407400  0.77507800  0.65162200  1.0\n  O  O45  1  0.53407400  0.59545000  0.41314000  1.0\n  O  O46  1  0.55242100  0.86192700  0.36622100  1.0\n  O  O47  1  0.76959600  0.68887500  0.59189100  1.0\n  O  O48  1  0.24157000  0.86162500  0.30411300  1.0\n  O  O49  1  0.99241100  0.72566200  0.78389700  1.0\n  O  O50  1  0.07814900  0.66899800  0.13928900  1.0\n  O  O51  1  0.85044000  0.49485100  0.97634000  1.0\n  O  O52  1  0.37631200  0.01758100  0.52670200  1.0\n  O  O53  1  0.14088000  0.36989300  0.15547000  1.0\n  O  O54  1  0.28873000  0.12112500  0.26093200  1.0\n  O  O55  1  0.95070300  0.47427200  0.44253300  1.0\n  O  O56  1  0.21951000  0.96785900  0.76132200  1.0\n  O  O57  1  0.67482800  0.29214600  0.84102700  1.0\n  O  O58  1  0.35117100  0.52957200  0.70565900  1.0\n  O  O59  1  0.30101400  0.19612400  0.91680300  1.0\n  O  O60  1  0.07132300  0.99239400  0.04682100  1.0\n  O  O61  1  0.84391200  0.21408800  0.06973200  1.0\n  O  O62  1  0.44985300  0.85022900  0.07504600  1.0\n  O  O63  1  0.94338800  0.89938800  0.31880200  1.0\n  O  O64  1  0.60181800  0.59706200  0.85472200  1.0\n  O  O65  1  0.53422500  0.25182300  0.41187500  1.0\n  O  O66  1  0.91501100  0.00128200  0.79370300  1.0\n  O  O67  1  0.73581200  0.95124100  0.56899300  1.0\n  O  O68  1  0.38764500  0.60337100  0.11495500  1.0\n  O  O69  1  0.17586700  0.71422700  0.53152100  1.0\n  O  O70  1  0.73985100  0.69234400  0.21928500  1.0\n  O  O71  1  0.18557800  0.28371200  0.54145900  1.0\n  O  O72  1  0.70904500  0.39840700  0.27462000  1.0\n  O  O73  1  0.52161400  0.00154500  0.83855200  1.0\n  O  O74  1  0.69569000  0.44126600  0.59437600  1.0\n  O  O75  1  0.30362200  0.46868500  0.36266600  1.0\n  O  O76  1  0.25219600  0.74383900  0.89265000  1.0\n  O  O77  1  0.43604100  0.24415600  0.68985300  1.0\n  O  O78  1  0.01533200  0.25125400  0.85083800  1.0\n  O  O79  1  0.87857300  0.21362700  0.56676700  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245143"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8772999999999995, "density": 2.6898132082981965, "energy_above_hull": 0.341307611625, "formation_energy_per_atom": -2.6970015583750007, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0032215, "volume": 995.2665953592061}, "record_id": "mp-1245143", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.102826978094892, "alpha": 95.00821539203913, "b": 10.847267836325468, "beta": 91.86072832041769, "c": 9.169354722284496, "gamma": 84.00621522209755, "matrix": [[10.087641, 0.530525, -0.158604], [0.55781, 10.822716, -0.469985], [-0.13325, -0.39765, 9.159759]], "pbc": [true, true, true], "volume": 995.2665953592062}, "properties": {}, "sites": [{"abc": [0.717239, 0.657224, 0.005672], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.6010998686389994, 7.491206450059, -0.37068824294799996]}, {"abc": [0.181726, 0.642893, 0.726105], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.095045301446, 6.7655228902880005, 6.319974271585999]}, {"abc": [0.698679, 0.357571, 0.063034], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.239080325249001, 4.215490589211, 0.29850995825500004]}, {"abc": [0.550142, 0.91075, 0.579494], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.980442877022, 9.91821689245, 4.792731821427999]}, {"abc": [0.354731, 0.603032, 0.507577], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.847141624241, 6.512799744637, 4.309605243898999]}, {"abc": [0.274242, 0.769819, 0.103142], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.182123908012, 8.436010229154, 0.539456601895]}, {"abc": [0.505831, 0.214085, 0.895444], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.102742375521, 2.229263839535, 8.021207679346999]}, {"abc": [0.595814, 0.629531, 0.633997], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.277036321633998, 6.8772205414959995, 5.416891116032001]}, {"abc": [0.132654, 0.394284, 0.383301], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.5070266290039998, 4.185180376044, 3.3045977637029997]}, {"abc": [0.815611, 0.838557, 0.741293], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.596569151571, 9.213391125137, 6.266596849697999]}, {"abc": [0.279638, 0.3702, 0.710846], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.932668786458, 3.87225650125, 6.292837893761999]}, {"abc": [0.279256, 0.870966, 0.561508], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.228046878556, 9.351086296856002, 4.689645882438]}, {"abc": [0.944798, 0.597901, 0.614752], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.782382494327999, 6.727695545266, 5.200126921290999]}, {"abc": [0.137387, 0.015516, 0.245447], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.361859901277, 0.143210500081, 2.219152952265]}, {"abc": [0.006396, 0.590197, 0.92856], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.27000772040599996, 6.021685868952, 8.226987648811]}, {"abc": [0.89653, 0.773903, 0.153367], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.455127465410001, 8.790377571248, 0.8988887129779999]}, {"abc": [0.978666, 0.341019, 0.042656], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [10.056971163296, 4.1929964088539995, 0.07522452292499998]}, {"abc": [0.87275, 0.030435, 0.073983], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.81110739535, 0.7629857152599999, 0.5249408156219999]}, {"abc": [0.733047, 0.454176, 0.799943], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.541466481937, 4.986220287741, 6.997564999989]}, {"abc": [0.402571, 0.962125, 0.297033], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.558095024011, 10.508264438824998, 2.204717006038]}, {"abc": [0.890418, 0.036327, 0.579662], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.925240726308, 0.635043219282, 5.1512672198909994]}, {"abc": [0.730862, 0.906764, 0.352862], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.831456641881999, 10.061074239274, 2.69004776507]}, {"abc": [0.607207, 0.932074, 0.020767], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.642439223877, 10.401452689109, -0.344145542765]}, {"abc": [0.414884, 0.601585, 0.898195], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.401086493743999, 6.37372269721, 7.878711546843999]}, {"abc": [0.601249, 0.288582, 0.614919], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.144220032279001, 3.197696114087, 5.401520136855]}, {"abc": [0.637371, 0.195406, 0.240378], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.506538884171, 2.357378580771, 2.008877069908]}, {"abc": [0.094897, 0.766213, 0.349722], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.338087685007, 8.203783972133, 2.8282095764049995]}, {"abc": [0.38815, 0.863771, 0.852187], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.28378403791, 9.215399340235999, 7.338305986898]}, {"abc": [0.312287, 0.248164, 0.124878], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.2720275123069995, 2.801826817399, 0.9776890595139999]}, {"abc": [0.359375, 0.192815, 0.466519], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.6706364627749997, 2.0919281270649996, 4.125583138646]}, {"abc": [0.505781, 0.42204, 0.321603], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.294701685271001, 4.708063092715, 2.667234614553]}, {"abc": [0.231434, 0.526144, 0.176002], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.6046592253339997, 5.747101414653999, 1.3281497575419998]}, {"abc": [0.025667, 0.312811, 0.659983], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.345465850707, 3.1366393599010003, 5.8941978573939995]}, {"abc": [0.817971, 0.351274, 0.446596], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.387833029351, 4.058103905559, 3.7958847469899992]}, {"abc": [0.35711, 0.088299, 0.731574], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.5541693072, 0.854180381734, 6.602903250710999]}, {"abc": [0.080627, 0.877254, 0.855798], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.1886422011470001, 9.196737466339, 7.413819446783998]}, {"abc": [0.524865, 0.709868, 0.248645], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.657489216295, 7.862280081363, 1.8606552761150001]}, {"abc": [0.743103, 0.579491, 0.38454], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.768162209732999, 6.512988905631, 3.1320825400129997]}, {"abc": [0.137798, 0.11004, 0.902237], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.3312150866680001, 0.9052624095399999, 8.190701017490998]}, {"abc": [0.845151, 0.180894, 0.839491], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.514622185181, 2.0723145262289995, 7.470473446874999]}, {"abc": [0.784043, 0.822491, 0.973317], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.238243527023, 8.930501413080998, 8.404438361996]}, {"abc": [0.511779, 0.291719, 0.103917], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.311519658479, 3.3873808477289997, 0.7335809252719999]}, {"abc": [0.079137, 0.486869, 0.748687], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9701234999570001, 5.0135136875790005, 6.61641991472]}, {"abc": [0.701838, 0.023528, 0.183032], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.068624923838, 0.554196792198, 1.554156888056]}, {"abc": [0.444074, 0.775078, 0.651622], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.825176717114, 8.364923942398002, 5.5339935325719996]}, {"abc": [0.534074, 0.59545, 0.41314], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.664643838934, 6.563440730050001, 3.4197039923139996]}, {"abc": [0.552421, 0.861927, 0.366221], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.004617280481001, 9.475836504106999, 2.86178715936]}, {"abc": [0.769596, 0.688875, 0.591891], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.068800051035998, 7.62842294625, 4.975756993409999]}, {"abc": [0.24157, 0.861625, 0.304113], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.87697142037, 9.332351063299999, 2.342336994862]}, {"abc": [0.992411, 0.725662, 0.783897], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.311413137421, 8.068415941717001, 6.681856991508999]}, {"abc": [0.078149, 0.668998, 0.139289], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1429525716389999, 7.226447085943, 0.9490399023249998]}, {"abc": [0.85044, 0.494851, 0.97634], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.72486894335, 5.418569915316, 8.575583369064999]}, {"abc": [0.376312, 0.017581, 0.526702], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.735724176102, 0.18047404349600002, 4.756515990084999]}, {"abc": [0.14088, 0.369893, 0.15547], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60676050091, 4.016164605888, 1.2278794386049998]}, {"abc": [0.28873, 0.121125, 0.260932], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9454001331799997, 1.36032034895, 2.287353569343]}, {"abc": [0.950703, 0.474272, 0.442533], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.795936703692998, 5.461309624377001, 3.679809605015]}, {"abc": [0.21951, 0.967859, 0.761322], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6527733481999998, 10.288578934494, 6.483831665243001]}, {"abc": [0.674828, 0.292146, 0.841027], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.858317713257999, 3.185391926686, 7.459269974570999]}, {"abc": [0.351171, 0.529572, 0.705659], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.743858473181, 5.637107050977001, 6.159078354477]}, {"abc": [0.301014, 0.196124, 0.916803], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0237570966639997, 1.9177230921839994, 8.257777167881]}, {"abc": [0.071323, 0.992394, 0.046821], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2668092179330002, 10.759618686029, -0.04885333104299999]}, {"abc": [0.843912, 0.214088, 0.069732], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.623209929871999, 2.737001107008, 0.40426234705999997]}, {"abc": [0.449853, 0.850229, 0.075046], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.002221925763001, 9.410603222889, 0.21645991213699994]}, {"abc": [0.943388, 0.899388, 0.318802], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.975766721488, 10.107540201208002, 2.347825509186]}, {"abc": [0.601818, 0.597062, 0.854722], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.290079379058, 6.4412317515419995, 7.452986605855999]}, {"abc": [0.534225, 0.251823, 0.411875], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.474657057104999, 2.845046435643, 3.5695924835699997]}, {"abc": [0.915011, 0.001282, 0.793703], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.125256666721, 0.18369493473700005, 7.1244012721629995]}, {"abc": [0.735812, 0.951241, 0.568993], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.877400724452, 10.459117785406, 4.648067024853999]}, {"abc": [0.387645, 0.603371, 0.114955], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2316722192050005, 6.690056483511, 0.7079027288299999]}, {"abc": [0.175867, 0.714227, 0.531521], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.101660949367, 7.611818495056999, 4.505035077176]}, {"abc": [0.739851, 0.692344, 0.219285], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.8203279618809995, 7.798353257829, 1.5658631294710001]}, {"abc": [0.185578, 0.283712, 0.541459], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.958152220468, 2.953676998892, 4.796860150949]}, {"abc": [0.709045, 0.398407, 0.27462], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.338233706515001, 4.578809269037, 2.2157503295049996]}, {"abc": [0.521614, 0.001545, 0.838552], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.150979535024, -0.039999839229999945, 7.597478035286999]}, {"abc": [0.69569, 0.441266, 0.594376], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.18481295275, 4.908423919306, 5.126613297614]}, {"abc": [0.303622, 0.468685, 0.362666], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.275941671052, 5.08930957511, 3.0535025740809996]}, {"abc": [0.252196, 0.743839, 0.89265], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8400379297259994, 7.829192257124001, 7.7868664045510005]}, {"abc": [0.436041, 0.244156, 0.689853], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.442894815390999, 2.599441653771, 6.134979721003]}, {"abc": [0.015332, 0.251254, 0.850838], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.18144154205199997, 2.3890489644639996, 7.672953700323999]}, {"abc": [0.878573, 0.213627, 0.566767], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.906370590413, 2.552754394207, 4.951702451466]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.52265640\n_cell_length_b   11.01083822\n_cell_length_c   9.36602495\n_cell_angle_alpha   89.57876438\n_cell_angle_beta   90.69372860\n_cell_angle_gamma   92.52557984\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   981.00178456\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.53400800  0.79804600  0.25111300  1.0\n  Mg  Mg1  1  0.14997300  0.52689400  0.82120900  1.0\n  Mg  Mg2  1  0.73010800  0.44727600  0.09129800  1.0\n  Mg  Mg3  1  0.58540900  0.04235500  0.57844800  1.0\n  Mg  Mg4  1  0.31130400  0.34917400  0.63640000  1.0\n  Mg  Mg5  1  0.28595700  0.51224000  0.14456600  1.0\n  Mg  Mg6  1  0.62438000  0.31208800  0.72429600  1.0\n  Mg  Mg7  1  0.65142300  0.55664400  0.67183700  1.0\n  Mg  Mg8  1  0.89196200  0.19199100  0.24516900  1.0\n  Mg  Mg9  1  0.92215300  0.88163600  0.39973200  1.0\n  Mg  Mg10  1  0.00989600  0.33877800  0.03190600  1.0\n  Mg  Mg11  1  0.05870200  0.13121800  0.49229300  1.0\n  Mg  Mg12  1  0.06017700  0.63574500  0.55691000  1.0\n  Mg  Mg13  1  0.26995700  0.80077500  0.06176500  1.0\n  Mg  Mg14  1  0.85903000  0.60162500  0.90365700  1.0\n  Mg  Mg15  1  0.99601200  0.63416100  0.17019900  1.0\n  Mg  Mg16  1  0.77237100  0.12941800  0.96471300  1.0\n  Mg  Mg17  1  0.75720600  0.86789600  0.04833600  1.0\n  Mg  Mg18  1  0.41691300  0.72440700  0.86237100  1.0\n  Mg  Mg19  1  0.18915400  0.77395600  0.33704900  1.0\n  Mg  Mg20  1  0.78928000  0.35225800  0.43752800  1.0\n  Mg  Mg21  1  0.69333700  0.00532400  0.31593900  1.0\n  Mg  Mg22  1  0.42558400  0.10873100  0.81535800  1.0\n  Mg  Mg23  1  0.47999300  0.45722800  0.91373400  1.0\n  Mg  Mg24  1  0.76621600  0.65614400  0.36610600  1.0\n  Mg  Mg25  1  0.43345200  0.00351400  0.12186700  1.0\n  Mg  Mg26  1  0.37312400  0.59735200  0.52975200  1.0\n  Mg  Mg27  1  0.23516900  0.87978400  0.65130600  1.0\n  Mg  Mg28  1  0.34032200  0.26189300  0.05845600  1.0\n  Mg  Mg29  1  0.35976700  0.08272500  0.40998400  1.0\n  Mg  Mg30  1  0.59481200  0.23594000  0.20347100  1.0\n  Mg  Mg31  1  0.52244400  0.48897200  0.32134200  1.0\n  Mg  Mg32  1  0.99155700  0.34544400  0.65713300  1.0\n  Mg  Mg33  1  0.18204700  0.35245500  0.35925900  1.0\n  Mg  Mg34  1  0.10796500  0.16380100  0.85793000  1.0\n  Mg  Mg35  1  0.02763800  0.81444000  0.88962100  1.0\n  Mg  Mg36  1  0.59560900  0.78801400  0.53472400  1.0\n  Mg  Mg37  1  0.86606100  0.80767100  0.67204900  1.0\n  Mg  Mg38  1  0.12355400  0.05261000  0.14321600  1.0\n  Mg  Mg39  1  0.84721500  0.03939700  0.69730200  1.0\n  O  O40  1  0.65474000  0.03134600  0.09988100  1.0\n  O  O41  1  0.77198400  0.27540200  0.09276500  1.0\n  O  O42  1  0.99937000  0.66250500  0.76411200  1.0\n  O  O43  1  0.69886900  0.18248600  0.38106800  1.0\n  O  O44  1  0.49566200  0.43783800  0.61568900  1.0\n  O  O45  1  0.50096300  0.69477900  0.68585800  1.0\n  O  O46  1  0.38532700  0.02201300  0.63445100  1.0\n  O  O47  1  0.74551100  0.83283700  0.27020000  1.0\n  O  O48  1  0.53902000  0.66454800  0.38063200  1.0\n  O  O49  1  0.23314700  0.82518900  0.85879200  1.0\n  O  O50  1  0.98257600  0.70357700  0.36771300  1.0\n  O  O51  1  0.93497500  0.49775000  0.05073300  1.0\n  O  O52  1  0.25059600  0.21837200  0.49260600  1.0\n  O  O53  1  0.10510900  0.34671600  0.84471300  1.0\n  O  O54  1  0.24158200  0.92123900  0.21326500  1.0\n  O  O55  1  0.24298500  0.73445700  0.52838600  1.0\n  O  O56  1  0.27579900  0.09244200  0.96630300  1.0\n  O  O57  1  0.67336900  0.51903600  0.88884700  1.0\n  O  O58  1  0.15615100  0.47814300  0.60958600  1.0\n  O  O59  1  0.43753700  0.28727100  0.84461600  1.0\n  O  O60  1  0.19709300  0.66760000  0.17098200  1.0\n  O  O61  1  0.66037600  0.12931000  0.76298300  1.0\n  O  O62  1  0.50365400  0.94682300  0.38130600  1.0\n  O  O63  1  0.90087600  0.74195100  0.03674100  1.0\n  O  O64  1  0.47986700  0.81791100  0.04796800  1.0\n  O  O65  1  0.40762000  0.15778500  0.22019800  1.0\n  O  O66  1  0.99200400  0.16258100  0.68347100  1.0\n  O  O67  1  0.74315600  0.93568500  0.55196700  1.0\n  O  O68  1  0.50373000  0.40224900  0.12353700  1.0\n  O  O69  1  0.03172300  0.91100400  0.58836400  1.0\n  O  O70  1  0.76879200  0.67991500  0.57205100  1.0\n  O  O71  1  0.98265500  0.04247700  0.31298000  1.0\n  O  O72  1  0.18407200  0.34537300  0.14612300  1.0\n  O  O73  1  0.85329600  0.91793800  0.85293300  1.0\n  O  O74  1  0.73167500  0.48348700  0.30429100  1.0\n  O  O75  1  0.32406800  0.48721400  0.35775400  1.0\n  O  O76  1  0.32519600  0.56489500  0.93237600  1.0\n  O  O77  1  0.79195900  0.39560600  0.63991900  1.0\n  O  O78  1  0.98306000  0.14364000  0.02961500  1.0\n  O  O79  1  0.98191500  0.29701200  0.40286000  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245157"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0814999999999997, "density": 2.728925957220939, "energy_above_hull": 0.34831977149999993, "formation_energy_per_atom": -2.6899893985000007, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0019028, "volume": 981.001784563416}, "record_id": "mp-1245157", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.522656399439391, "alpha": 89.57876438247757, "b": 11.01083821742237, "beta": 90.69372860359863, "c": 9.366024953704212, "gamma": 92.52557983517349, 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3.353785363824]}, {"abc": [0.325196, 0.564895, 0.932376], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9164097725310003, 6.172923500324, 8.739157850043998]}, {"abc": [0.791959, 0.395606, 0.639919], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.414413873981, 4.1981239079009995, 5.963873355506]}, {"abc": [0.98306, 0.14364, 0.029615], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.324049070065001, 1.365114618145, 0.22452529399999996]}, {"abc": [0.981915, 0.297012, 0.40286], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.258046261774002, 3.06420086356, 3.72750709305]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.69096304\n_cell_length_b   10.04789576\n_cell_length_c   10.20246436\n_cell_angle_alpha   99.04009999\n_cell_angle_beta   87.40649867\n_cell_angle_gamma   89.30836098\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   979.92232561\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.42274600  0.81825100  0.33968700  1.0\n  Mg  Mg1  1  0.14129300  0.58181700  0.73196300  1.0\n  Mg  Mg2  1  0.74815900  0.39048000  0.07764700  1.0\n  Mg  Mg3  1  0.55606900  0.95802300  0.65030300  1.0\n  Mg  Mg4  1  0.31433200  0.39373800  0.79682000  1.0\n  Mg  Mg5  1  0.16475600  0.50419500  0.13264400  1.0\n  Mg  Mg6  1  0.60903000  0.33055700  0.76937000  1.0\n  Mg  Mg7  1  0.67068500  0.56175500  0.68311400  1.0\n  Mg  Mg8  1  0.89566600  0.98659700  0.07153100  1.0\n  Mg  Mg9  1  0.02231200  0.12865100  0.37780300  1.0\n  Mg  Mg10  1  0.00392600  0.26241900  0.04032400  1.0\n  Mg  Mg11  1  0.14476300  0.22995000  0.62192900  1.0\n  Mg  Mg12  1  0.01612200  0.67466100  0.51790900  1.0\n  Mg  Mg13  1  0.30470400  0.75295800  0.04336800  1.0\n  Mg  Mg14  1  0.87817100  0.57016900  0.93126500  1.0\n  Mg  Mg15  1  0.95556300  0.68765000  0.17914200  1.0\n  Mg  Mg16  1  0.69182400  0.08558600  0.93487900  1.0\n  Mg  Mg17  1  0.68065400  0.78804900  0.09081800  1.0\n  Mg  Mg18  1  0.42622900  0.74960800  0.79603400  1.0\n  Mg  Mg19  1  0.16134200  0.86789700  0.28495300  1.0\n  Mg  Mg20  1  0.82030300  0.33878000  0.44953200  1.0\n  Mg  Mg21  1  0.72182400  0.95393500  0.36232000  1.0\n  Mg  Mg22  1  0.38115300  0.10753500  0.82759400  1.0\n  Mg  Mg23  1  0.50725000  0.51937800  0.97603300  1.0\n  Mg  Mg24  1  0.80363300  0.57498900  0.34283100  1.0\n  Mg  Mg25  1  0.47142900  0.04427100  0.16789800  1.0\n  Mg  Mg26  1  0.31032200  0.61093500  0.43264000  1.0\n  Mg  Mg27  1  0.21565000  0.91606400  0.59338300  1.0\n  Mg  Mg28  1  0.36009300  0.31237800  0.12116700  1.0\n  Mg  Mg29  1  0.39595900  0.13015300  0.46785000  1.0\n  Mg  Mg30  1  0.69141300  0.19581100  0.24548600  1.0\n  Mg  Mg31  1  0.51740400  0.44509000  0.30035700  1.0\n  Mg  Mg32  1  0.93398500  0.38505000  0.69384500  1.0\n  Mg  Mg33  1  0.12478300  0.41702800  0.37020300  1.0\n  Mg  Mg34  1  0.98039200  0.03263600  0.78797700  1.0\n  Mg  Mg35  1  0.02729900  0.79829100  0.87163700  1.0\n  Mg  Mg36  1  0.64742400  0.75004600  0.49239100  1.0\n  Mg  Mg37  1  0.81342000  0.81120700  0.69707000  1.0\n  Mg  Mg38  1  0.18952700  0.07306000  0.10791300  1.0\n  Mg  Mg39  1  0.78515700  0.12983700  0.60275200  1.0\n  O  O40  1  0.67279700  0.98915200  0.15281500  1.0\n  O  O41  1  0.80764200  0.19699400  0.06614600  1.0\n  O  O42  1  0.93571400  0.61984300  0.76218400  1.0\n  O  O43  1  0.80267600  0.13825600  0.39738500  1.0\n  O  O44  1  0.48568600  0.49597100  0.76432700  1.0\n  O  O45  1  0.60378100  0.75984100  0.69500400  1.0\n  O  O46  1  0.36701000  0.92734700  0.72348900  1.0\n  O  O47  1  0.75453500  0.75080000  0.27872900  1.0\n  O  O48  1  0.50667600  0.64383400  0.39435100  1.0\n  O  O49  1  0.03445400  0.85255600  0.67337500  1.0\n  O  O50  1  0.00435500  0.57711800  0.32698800  1.0\n  O  O51  1  0.94882300  0.46745700  0.06529800  1.0\n  O  O52  1  0.34888000  0.21546400  0.67709100  1.0\n  O  O53  1  0.12144400  0.39707300  0.75915000  1.0\n  O  O54  1  0.33616900  0.91185000  0.19487100  1.0\n  O  O55  1  0.23928500  0.79040100  0.42867200  1.0\n  O  O56  1  0.38279600  0.11832200  0.02353300  1.0\n  O  O57  1  0.71495100  0.46028500  0.90220700  1.0\n  O  O58  1  0.17090200  0.55426600  0.54491700  1.0\n  O  O59  1  0.31016500  0.43474300  0.98984300  1.0\n  O  O60  1  0.15222400  0.70230000  0.14789200  1.0\n  O  O61  1  0.60373000  0.13313400  0.77746500  1.0\n  O  O62  1  0.51928900  0.95920200  0.44947400  1.0\n  O  O63  1  0.88377300  0.76151600  0.02649600  1.0\n  O  O64  1  0.50718700  0.72164700  0.00188400  1.0\n  O  O65  1  0.48502400  0.20749300  0.30878900  1.0\n  O  O66  1  0.95234300  0.18011400  0.69768400  1.0\n  O  O67  1  0.75382100  0.93095000  0.56100600  1.0\n  O  O68  1  0.54931800  0.39587600  0.10774400  1.0\n  O  O69  1  0.19010900  0.07240500  0.47652700  1.0\n  O  O70  1  0.80165300  0.63232800  0.53551600  1.0\n  O  O71  1  0.03062700  0.98971400  0.21960300  1.0\n  O  O72  1  0.13819300  0.27035000  0.18106600  1.0\n  O  O73  1  0.82475600  0.94176600  0.86826500  1.0\n  O  O74  1  0.72612400  0.39808800  0.30482200  1.0\n  O  O75  1  0.30645300  0.46270100  0.28374700  1.0\n  O  O76  1  0.22719100  0.72197800  0.86118200  1.0\n  O  O77  1  0.74057000  0.35767800  0.62727700  1.0\n  O  O78  1  0.06668300  0.05765900  0.95857000  1.0\n  O  O79  1  0.01603500  0.31390600  0.48462200  1.0\n", "composition": {"Mg": 40.0, "O": 40.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO", "identifiers": {"materials_project_id": "mp-1245195"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0749999999999997, "density": 2.731932076653751, "energy_above_hull": 0.3447370867499995, "formation_energy_per_atom": -2.6935720832500003, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.7e-06, "volume": 979.9223256144177}, "record_id": "mp-1245195", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.690963035904016, "alpha": 99.04009999092534, "b": 10.047895758272276, "beta": 87.40649866576281, "c": 10.202464360232042, "gamma": 89.30836097915733, "matrix": [[9.687748, 0.067795, 0.240223], [0.071892, 10.013119, -0.832159], [0.214946, -0.76486, 10.171483]], "pbc": [true, true, true], "volume": 979.9223256144177}, "properties": {}, "sites": [{"abc": [0.422746, 0.818251, 0.339687], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.227296778802, 7.962091701118999, 2.8757589242700003]}, {"abc": [0.141293, 0.581817, 0.731963], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.5679714849259998, 5.275532595978, 6.994926786565]}, {"abc": [0.748159, 0.39048, 0.077647], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.292738156153999, 3.901255062105, 0.644568693638]}, {"abc": [0.556069, 0.958023, 0.650303], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.595710560765999, 9.133106249011998, 5.9508990110790005]}, {"abc": [0.314332, 0.393738, 0.79682], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.2447490883519996, 3.3543998415619996, 7.852698239754]}, {"abc": [0.164756, 0.504195, 0.132644], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.660873493652, 4.958280077384999, 0.9691939646350003]}, {"abc": [0.60903, 0.330557, 0.76937], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.089266572303999, 2.762735427933, 7.696860906837]}, {"abc": [0.670685, 0.561755, 0.683114], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.684645579683999, 5.147902179379999, 6.641926921772]}, {"abc": [0.895666, 0.986597, 0.071531], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.763290234018, 9.884923641852998, 0.12173035106800001]}, {"abc": [0.022312, 0.128651, 0.377803], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.306609254706, 1.0007440119289999, 3.741118559916]}, {"abc": [0.003926, 0.262419, 0.040324], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0655674079, 2.5970566233910004, 0.192723663369]}, {"abc": [0.144763, 0.22995, 0.621929], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.5526401799579999, 1.8366423066949997, 6.169360690805999]}, {"abc": [0.016122, 0.674661, 0.517909], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.316011069782, 6.3604259909089995, 4.710350241154]}, {"abc": [0.304704, 0.752958, 0.043368], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.015349001256, 7.526945015202, -0.11226699258600004]}, {"abc": [0.878171, 0.570169, 0.931265], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.748661625346001, 5.056418302156, 9.208831723257001]}, {"abc": [0.955563, 0.68765, 0.179142], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.345195932255999, 6.8132851238150005, 1.479453881785]}, {"abc": [0.691824, 0.085586, 0.934879], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.909318022597999, 0.18883345887399994, 9.604076732135]}, {"abc": [0.680654, 0.788049, 0.090818], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.670179811727999, 7.867510297281, 0.4314804211449999]}, {"abc": [0.426229, 0.749608, 0.796034], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.354194284792, 6.925955737167, 7.575443263817001]}, {"abc": [0.161342, 0.867897, 0.284953], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.686684996478, 8.483344970053, 2.214924354942]}, {"abc": [0.820303, 0.33878, 0.449532], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.067869424676, 3.104027851185, 4.487543917505]}, {"abc": [0.721824, 0.953935, 0.36232], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.139308542092, 9.323676656145, 3.064904851647]}, {"abc": [0.381153, 0.107535, 0.827594], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.878133139588, 0.46960747246, 8.419933800956]}, {"abc": [0.50725, 0.519378, 0.976033], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.161243685393999, 4.4884541333520005, 9.617351106587002]}, {"abc": [0.803633, 0.574989, 0.342831], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.900421249798, 5.549697861265999, 3.2016685472810003]}, {"abc": [0.471429, 0.044271, 0.167898], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.606357086131999, 0.346832856024, 1.7841792303119999]}, {"abc": [0.310322, 0.610935, 0.43264], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.143236911316, 5.807494105855, 3.966741828261]}, {"abc": [0.21565, 0.916064, 0.593383], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.2825658316059996, 8.733422913985999, 5.325078284763]}, {"abc": [0.360093, 0.312378, 0.121167], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.5369920817219995, 3.0596148002969996, 1.059002537298]}, {"abc": [0.395959, 0.130153, 0.46785], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.9458704559079996, 0.972241766612, 4.7455387900799995]}, {"abc": [0.691413, 0.195811, 0.245486], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.765078386092001, 1.819790766884, 2.500104094888]}, {"abc": [0.517404, 0.44509, 0.300357], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.109038512193999, 4.262085484869999, 2.8089828112129998]}, {"abc": [0.933985, 0.38505, 0.693845], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.225032537749998, 3.388176697325, 6.961374477840001]}, {"abc": [0.124783, 0.417028, 0.370203], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.318420889698, 3.901057187237, 3.4484556642060005]}, {"abc": [0.980392, 0.032636, 0.787977], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [9.669509408769999, -0.20943826089599998, 8.223249026183]}, {"abc": [0.027299, 0.798291, 0.871637], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.5092114558259999, 7.328553239513999, 8.208093735079]}, {"abc": [0.647424, 0.750046, 0.492391], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [6.431840344069999, 7.177581783293999, 4.539715292091]}, {"abc": [0.81342, 0.811207, 0.69707], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.088359680023999, 7.644697073333001, 6.610584641557]}, {"abc": [0.189527, 0.07306, 0.107913], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.864537712414, 0.661869119925, 1.08236645296]}, {"abc": [0.785157, 0.129837, 0.602752], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.745296529431999, 0.892282155698, 6.211449463144]}, {"abc": [0.672797, 0.989152, 0.152815], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.62184687973, 9.833226876803, 0.8928447492080002]}, {"abc": [0.807642, 0.196994, 0.066146], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.852612280979999, 1.9766860241159998, 0.702886768638]}, {"abc": [0.935714, 0.619843, 0.762184], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.273351587092, 5.687034396707001, 7.461513692057]}, {"abc": [0.802676, 0.138256, 0.397385], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.871478630209999, 1.1348473087839999, 4.119765033999]}, {"abc": [0.485686, 0.495971, 0.764327], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.905148953602, 4.414540576698999, 7.47828530353]}, {"abc": [0.603781, 0.759841, 0.695004], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.053292994143999, 7.117730927534001, 6.581954927376]}, {"abc": [0.36701, 0.927347, 0.723489], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7776802905979996, 8.757149511703002, 6.675420155244001]}, {"abc": [0.754535, 0.7508, 0.278729], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.423633134413999, 7.355814782585, 2.391558969212]}, {"abc": [0.506676, 0.643834, 0.394351], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.039600089622, 6.179513251806, 3.5970774636750003]}, {"abc": [0.034454, 0.852556, 0.673375], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5398128882939999, 8.024042888594, 6.148036859963]}, {"abc": [0.004355, 0.577118, 0.326988], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.15396507244399998, 5.528946416587, 2.8467451166070004]}, {"abc": [0.948823, 0.467457, 0.065298], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.239600083155999, 4.6950841953880005, 0.5031080548]}, {"abc": [0.34888, 0.215464, 0.677091], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.540889662214, 1.6632391695559998, 6.791528289417]}, {"abc": [0.121444, 0.397073, 0.75915], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3682414961279998, 3.403529027667, 7.420427090855]}, {"abc": [0.336169, 0.91185, 0.194871], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.364162019578, 9.004204104445, 1.3040784052299998]}, {"abc": [0.239285, 0.790401, 0.428672], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4670976205839996, 7.602727531374, 3.759972415372]}, {"abc": [0.382796, 0.118322, 0.023533], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7219959128499998, 1.192724470758, 0.232859195749]}, {"abc": [0.714951, 0.460285, 0.902207], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.153281715389999, 3.9672965359399996, 8.965500531739]}, {"abc": [0.170902, 0.554266, 0.544917], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8126305294499998, 5.144732500124, 5.122431152762999]}, {"abc": [0.310165, 0.434743, 0.989843], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2488176956539996, 3.617069712612, 9.780904713827]}, {"abc": [0.152224, 0.7023, 0.147892], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.556986296984, 6.92941682466, 0.956423404088]}, {"abc": [0.60373, 0.133134, 0.777465], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.025468361458, 0.7793645803960001, 7.942213206079]}, {"abc": [0.519289, 0.959202, 0.449474], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.19631255976, 9.296024285152999, 3.8983537342710006]}, {"abc": [0.883773, 0.761516, 0.026496], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.622212230692, 7.6647999883789995, -0.15189617809699996]}, {"abc": [0.507187, 0.721647, 0.001884], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.965785449264001, 7.258881033418, -0.45952398920000004]}, {"abc": [0.485024, 0.207493, 0.308789], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.780080333102, 1.8743539482070002, 3.0846888170519997]}, {"abc": [0.952343, 0.180114, 0.697684], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.388972134315999, 1.334436425011, 7.175372151735]}, {"abc": [0.753821, 0.93095, 0.561006], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.490341738183998, 8.943727378585, 5.112649712931]}, {"abc": [0.549318, 0.395876, 0.107744], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.373273815079999, 3.918785435214, 0.8984433059820002]}, {"abc": [0.190109, 0.072405, 0.476527], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.949360997334, 0.3734118796299999, 4.832402361452999]}, {"abc": [0.801653, 0.632328, 0.535516], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.926778594155999, 5.976328808407, 5.113369942695]}, {"abc": [0.030627, 0.989714, 0.219603], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.415061963322, 9.744234864851, 1.4174460785440002]}, {"abc": [0.138193, 0.27035, 0.181066], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.397134374, 2.5779253753249995, 1.6499326922670001]}, {"abc": [0.824756, 0.941766, 0.868265], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.24436381945, 8.821828193274, 8.245968994789001]}, {"abc": [0.726124, 0.398088, 0.304822], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.128645940859999, 3.802183938132, 2.943650964686]}, {"abc": [0.306453, 0.462701, 0.283747], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.063094220797999, 4.436829425134, 2.5747040443610003]}, {"abc": [0.227191, 0.721978, 0.861182], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4379812244159997, 6.585970378707, 8.213274085997]}, {"abc": [0.74057, 0.357678, 0.627277], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.335000405177999, 3.1519002346119995, 6.260594322099]}, {"abc": [0.066683, 0.057659, 0.95857], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8561941079319999, -0.151304647794, 9.718115793838]}, {"abc": [0.016035, 0.313906, 0.484622], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.282077929744, 2.773597242719, 4.671956707177]}], "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_MgO\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.33079403\n_cell_length_b   10.56575273\n_cell_length_c   9.98181493\n_cell_angle_alpha   97.46439341\n_cell_angle_beta   89.44843460\n_cell_angle_gamma   89.08072484\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO\n_chemical_formula_sum   'Mg40 O40'\n_cell_volume   975.54289489\n_cell_formula_units_Z   40\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  Mg  Mg0  1  0.70409200  0.86323100  0.87681400  1.0\n  Mg  Mg1  1  0.28738600  0.54737200  0.65593700  1.0\n  Mg  Mg2  1  0.87913100  0.52922800  0.09729800  1.0\n  Mg  Mg3  1  0.61369300  0.74057800  0.59497300  1.0\n  Mg  Mg4  1  0.39859100  0.72136300  0.38859800  1.0\n  Mg  Mg5  1  0.24529800  0.75710200  0.06811800  1.0\n  Mg  Mg6  1  0.57515000  0.08568200  0.85889500  1.0\n  Mg  Mg7  1  0.58496200  0.51514000  0.84499900  1.0\n  Mg  Mg8  1  0.01910600  0.47144400  0.51562000  1.0\n  Mg  Mg9  1  0.81703900  0.94821200  0.60194400  1.0\n  Mg  Mg10  1  0.47393100  0.28291800  0.65095700  1.0\n  Mg  Mg11  1  0.06172300  0.83449000  0.46064800  1.0\n  Mg  Mg12  1  0.84155100  0.63250300  0.74360700  1.0\n  Mg  Mg13  1  0.10899200  0.00425100  0.22919300  1.0\n  Mg  Mg14  1  0.09580500  0.57175300  0.88647300  1.0\n  Mg  Mg15  1  0.90629900  0.78540200  0.08756900  1.0\n  Mg  Mg16  1  0.91381700  0.32117300  0.27854800  1.0\n  Mg  Mg17  1  0.77944000  0.07732000  0.12493400  1.0\n  Mg  Mg18  1  0.78361800  0.27821700  0.90999900  1.0\n  Mg  Mg19  1  0.46315900  0.96060000  0.58949800  1.0\n  Mg  Mg20  1  0.94914900  0.12258700  0.41770400  1.0\n  Mg  Mg21  1  0.55162100  0.14777500  0.38518400  1.0\n  Mg  Mg22  1  0.46641700  0.91655000  0.13692100  1.0\n  Mg  Mg23  1  0.35566100  0.38944300  0.96994100  1.0\n  Mg  Mg24  1  0.77346000  0.24198700  0.60706800  1.0\n  Mg  Mg25  1  0.55088400  0.28520900  0.13092000  1.0\n  Mg  Mg26  1  0.13115100  0.57121300  0.23768400  1.0\n  Mg  Mg27  1  0.41716300  0.79334600  0.79943500  1.0\n  Mg  Mg28  1  0.23097100  0.23148500  0.12838200  1.0\n  Mg  Mg29  1  0.24025500  0.22341500  0.42014200  1.0\n  Mg  Mg30  1  0.59054400  0.47987300  0.51777300  1.0\n  Mg  Mg31  1  0.35841200  0.42873000  0.32789900  1.0\n  Mg  Mg32  1  0.06704200  0.30651100  0.84740600  1.0\n  Mg  Mg33  1  0.80209500  0.63950900  0.36975900  1.0\n  Mg  Mg34  1  0.18296800  0.04638200  0.62831200  1.0\n  Mg  Mg35  1  0.09144800  0.78822100  0.76650800  1.0\n  Mg  Mg36  1  0.56108300  0.60570600  0.16147400  1.0\n  Mg  Mg37  1  0.72482600  0.91087800  0.33875400  1.0\n  Mg  Mg38  1  0.30149400  0.03567200  0.93552400  1.0\n  Mg  Mg39  1  0.96731700  0.05596300  0.84884300  1.0\n  O  O40  1  0.77524700  0.05378900  0.92969500  1.0\n  O  O41  1  0.40181500  0.24222800  0.27861000  1.0\n  O  O42  1  0.89986500  0.44825200  0.90929300  1.0\n  O  O43  1  0.61276600  0.02637100  0.22662300  1.0\n  O  O44  1  0.40326600  0.70676800  0.60406300  1.0\n  O  O45  1  0.52257000  0.54512300  0.34409900  1.0\n  O  O46  1  0.54999500  0.84972400  0.43456000  1.0\n  O  O47  1  0.85699000  0.81023500  0.44838200  1.0\n  O  O48  1  0.18900500  0.70671800  0.37171200  1.0\n  O  O49  1  0.90845600  0.78585000  0.88565800  1.0\n  O  O50  1  0.25409300  0.94976500  0.10019000  1.0\n  O  O51  1  0.06153600  0.65202100  0.08223200  1.0\n  O  O52  1  0.12039700  0.01457600  0.43547800  1.0\n  O  O53  1  0.25226000  0.42537300  0.15187400  1.0\n  O  O54  1  0.08292900  0.19350400  0.26537000  1.0\n  O  O55  1  0.94399400  0.50334400  0.29029800  1.0\n  O  O56  1  0.31455100  0.96090500  0.74116800  1.0\n  O  O57  1  0.62901300  0.24335100  0.77508400  1.0\n  O  O58  1  0.47375400  0.46730800  0.68837100  1.0\n  O  O59  1  0.41774400  0.20058200  0.98813200  1.0\n  O  O60  1  0.12238100  0.15701400  0.95000100  1.0\n  O  O61  1  0.50480900  0.92613200  0.94373000  1.0\n  O  O62  1  0.41879400  0.73945800  0.17071000  1.0\n  O  O63  1  0.90832100  0.95312300  0.20247600  1.0\n  O  O64  1  0.63979100  0.68500200  0.81138500  1.0\n  O  O65  1  0.60928000  0.29855500  0.49743800  1.0\n  O  O66  1  0.01829200  0.93191500  0.67637100  1.0\n  O  O67  1  0.76350400  0.07104000  0.48030200  1.0\n  O  O68  1  0.55188200  0.45374400  0.02103000  1.0\n  O  O69  1  0.04944400  0.60110400  0.68364300  1.0\n  O  O70  1  0.75791000  0.67820000  0.17323100  1.0\n  O  O71  1  0.22086000  0.42224800  0.83169000  1.0\n  O  O72  1  0.76854400  0.27167700  0.13171200  1.0\n  O  O73  1  0.63823000  0.92164400  0.69953800  1.0\n  O  O74  1  0.75750700  0.59083300  0.55494500  1.0\n  O  O75  1  0.22744100  0.41789300  0.48357700  1.0\n  O  O76  1  0.24553100  0.71311700  0.86995500  1.0\n  O  O77  1  0.36845800  0.13382700  0.55088000  1.0\n  O  O78  1 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{"cif": "# generated using pymatgen\ndata_MgO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.82861247\n_cell_length_b   4.82861247\n_cell_length_c   4.82861247\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   MgO2\n_chemical_formula_sum   'Mg4 O8'\n_cell_volume   112.58150625\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  Mg  Mg0  1  -0.00000000  0.50000000  0.50000000  1.0\n  Mg  Mg1  1  0.50000000  0.50000000  -0.00000000  1.0\n  Mg  Mg2  1  0.50000000  -0.00000000  0.50000000  1.0\n  Mg  Mg3  1  -0.00000000  -0.00000000  -0.00000000  1.0\n  O  O4  1  0.41057556  0.08942444  0.91057556  1.0\n  O  O5  1  0.08942444  0.91057556  0.41057556  1.0\n  O  O6  1  0.91057556  0.41057556  0.08942444  1.0\n  O  O7  1  0.58942444  0.58942444  0.58942444  1.0\n  O  O8  1  0.41057556  0.41057556  0.41057556  1.0\n  O  O9  1  0.08942444  0.58942444  0.91057556  1.0\n  O  O10  1  0.91057556  0.08942444  0.58942444  1.0\n  O  O11  1  0.58942444  0.91057556  0.08942444  1.0\n", "composition": {"Mg": 4.0, "O": 8.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO2", "identifiers": {"materials_project_id": "mp-2589"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.734, "density": 3.321847885834422, "energy_above_hull": 0.014843958333333518, "formation_energy_per_atom": -2.010695488333333, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 112.58150624819807}, "record_id": "mp-2589", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.82861247, "alpha": 90.0, "b": 4.82861247, "beta": 90.0, "c": 4.82861247, "gamma": 90.0, "matrix": [[4.82861247, -0.0, 0.0], [-0.0, 4.82861247, -0.0], [0.0, -0.0, 4.82861247]], "pbc": [true, true, true], "volume": 112.58150624819807}, "properties": {}, "sites": [{"abc": [-0.0, 0.5, 0.5], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 2.414306235, 2.414306235]}, {"abc": [0.5, 0.5, -0.0], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.414306235, 2.414306235, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.414306235, 0.0, 2.414306235]}, {"abc": [-0.0, -0.0, -0.0], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.41057556, 0.08942444, 0.91057556], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9825102688932335, 0.4317959661067668, 4.396816503893233]}, {"abc": [0.08942444, 0.91057556, 0.41057556], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4317959661067668, 4.396816503893233, 1.9825102688932335]}, {"abc": [0.91057556, 0.41057556, 0.08942444], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.396816503893233, 1.9825102688932335, 0.4317959661067668]}, {"abc": [0.58942444, 0.58942444, 0.58942444], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8461022011067674, 2.8461022011067674, 2.8461022011067674]}, {"abc": [0.41057556, 0.41057556, 0.41057556], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9825102688932335, 1.9825102688932335, 1.9825102688932335]}, {"abc": [0.08942444, 0.58942444, 0.91057556], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4317959661067668, 2.8461022011067674, 4.396816503893233]}, {"abc": [0.91057556, 0.08942444, 0.58942444], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.396816503893233, 0.4317959661067668, 2.8461022011067674]}, {"abc": [0.58942444, 0.91057556, 0.08942444], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8461022011067674, 4.396816503893233, 0.4317959661067668]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.42740665\n_cell_length_b   3.42740665\n_cell_length_c   3.93540968\n_cell_angle_alpha   85.59715402\n_cell_angle_beta   85.59715402\n_cell_angle_gamma   53.64792500\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO2\n_chemical_formula_sum   'Mg1 O2'\n_cell_volume   37.09492124\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.31311600  0.31311600  0.79505400  1.0\n  O  O2  1  0.68688400  0.68688400  0.20494600  1.0\n", "composition": {"Mg": 1.0, "O": 2.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO2", "identifiers": {"materials_project_id": "mp-1096803"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.520416717598383, "energy_above_hull": 0.5404287416666662, "formation_energy_per_atom": -1.4851107050000003, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9999212, "volume": 37.094921238955145}, "record_id": "mp-1096803", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4274066467321904, "alpha": 85.59715401619547, "b": 3.4274066467321904, "beta": 85.59715401619547, "c": 3.935409680576725, "gamma": 53.64792500323087, "matrix": [[1.54662, 3.058608, 0.0], [-1.54662, 3.058608, 0.0], [0.0, 0.338544, 3.920821]], "pbc": [true, true, true], "volume": 37.094921238955145}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.012}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.313116, 0.313116, 0.795054], "label": "O", "properties": {"magmom": 0.84}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.184558966432, 3.1172644193340004]}, {"abc": [0.686884, 0.686884, 0.204946], "label": "O", "properties": {"magmom": 0.84}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.271201033568, 0.803556580666]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.24845138\n_cell_length_b   3.24845138\n_cell_length_c   3.58570460\n_cell_angle_alpha   85.77584365\n_cell_angle_beta   85.77584365\n_cell_angle_gamma   63.56873693\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO2\n_chemical_formula_sum   'Mg1 O2'\n_cell_volume   33.75523509\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.37134800  0.37134800  0.75895500  1.0\n  O  O2  1  0.62865200  0.62865200  0.24104500  1.0\n", "composition": {"Mg": 1.0, "O": 2.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO2", "identifiers": {"materials_project_id": "mp-1180260"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.7697825056504266, "energy_above_hull": 0.5382524249999996, "formation_energy_per_atom": -1.487287021666667, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9998622, "volume": 33.75523509081539}, "record_id": "mp-1180260", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.248451377283182, "alpha": 85.77584365232248, "b": 3.248451377283182, "beta": 85.77584365232248, "c": 3.5857046008957574, "gamma": 63.56873692652655, "matrix": [[1.711037, 2.761302, 0.0], [-1.711037, 2.761302, 0.0], [0.0, 0.310714, 3.572217]], "pbc": [true, true, true], "volume": 33.75523509081539}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.007}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.371348, 0.371348, 0.758955], "label": "O", "properties": {"magmom": 0.85}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.286625894062, 2.7111519532350004]}, {"abc": [0.628652, 0.628652, 0.241045], "label": "O", "properties": {"magmom": 0.85}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.5466921059380003, 0.8610650467650001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.95494210\n_cell_length_b   3.95494210\n_cell_length_c   3.95494158\n_cell_angle_alpha   47.87764431\n_cell_angle_beta   47.87764431\n_cell_angle_gamma   47.87763997\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO2\n_chemical_formula_sum   'Mg1 O2'\n_cell_volume   31.16962892\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.57121400  0.57121400  0.57121400  1.0\n  O  O2  1  0.42878600  0.42878600  0.42878600  1.0\n", "composition": {"Mg": 1.0, "O": 2.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO2", "identifiers": {"materials_project_id": "mp-1180271"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.3793999999999995, "density": 2.999543557448329, "energy_above_hull": 0.08102299166666693, "formation_energy_per_atom": -1.9445164549999998, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 31.16962892453961}, "record_id": "mp-1180271", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.954942096585739, "alpha": 47.87764431159442, "b": 3.954942096585739, "beta": 47.87764431159442, "c": 3.9549415802929375, "gamma": 47.877639973862394, "matrix": [[3.614735, -1.604761, 0.0], [3.614735, 1.604761, 0.0], [2.902301, 0.0, 2.686673]], "pbc": [true, true, true], "volume": 31.16962892453961}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.571214, 0.571214, 0.571214], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.787409439994001, 0.0, 1.534665231022]}, {"abc": [0.428786, 0.428786, 0.428786], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.344361560006, 0.0, 1.152007768978]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.24416542\n_cell_length_b   7.18930094\n_cell_length_c   6.90608226\n_cell_angle_alpha   84.30556989\n_cell_angle_beta   75.14511304\n_cell_angle_gamma   62.08644731\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgO2\n_chemical_formula_sum   'Mg4 O8'\n_cell_volume   137.53472560\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  Mg  Mg0  1  0.14734600  0.16580700  0.26288600  1.0\n  Mg  Mg1  1  0.84975900  0.81434100  0.76534100  1.0\n  Mg  Mg2  1  0.07962500  0.62373400  0.14857400  1.0\n  Mg  Mg3  1  0.91442400  0.35615800  0.87947600  1.0\n  O  O4  1  0.46866900  0.81216400  0.56299700  1.0\n  O  O5  1  0.26283600  0.52613400  0.84036600  1.0\n  O  O6  1  0.73127500  0.45356100  0.18789100  1.0\n  O  O7  1  0.52761100  0.16824100  0.46532600  1.0\n  O  O8  1  0.42732800  0.11985000  0.65922700  1.0\n  O  O9  1  0.85924200  0.10240200  0.05524300  1.0\n  O  O10  1  0.56830400  0.86016800  0.36889500  1.0\n  O  O11  1  0.13981000  0.87700700  0.97294600  1.0\n", "composition": {"Mg": 4.0, "O": 8.0}, "description": "", "elements": ["Mg", "O"], "formula": "MgO2", "identifiers": {"materials_project_id": "mp-1245393"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4126000000000003, "density": 2.719157920977974, "energy_above_hull": 0.3725415674999999, "formation_energy_per_atom": -1.6529978791666669, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0013996, "volume": 137.53472559627068}, "record_id": "mp-1245393", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2441654163288285, "alpha": 84.30556989467097, "b": 7.189300938611557, "beta": 75.14511304403042, "c": 6.906082258464635, "gamma": 62.086447309032785, "matrix": [[3.145478, 0.425714, 0.670332], [2.464532, 6.739079, 0.443784], [0.33556, 0.154174, 6.896202]], "pbc": [true, true, true], "volume": 137.53472559627068}, "properties": {}, "sites": [{"abc": [0.147346, 0.165807, 0.262886], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.9603242848720002, 1.220643912961, 1.985268191532]}, {"abc": [0.849759, 0.814341, 0.765341], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.9366855191740004, 5.967658318199, 6.208958291214]}, {"abc": [0.079625, 0.623734, 0.148574], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.837526579678, 4.260196426112, 1.354774670904]}, {"abc": [0.914424, 0.356158, 0.879476], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.049180329288, 2.925052330042, 6.836069040791999]}, {"abc": [0.468669, 0.812164, 0.562997], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6647114693500003, 5.7595558111, 4.557130254077999]}, {"abc": [0.262836, 0.526134, 0.840366], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.405412149856, 3.787114143174, 6.20501092254]}, {"abc": [0.731275, 0.453561, 0.187891], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4810737268620002, 3.396865322703, 1.987214438106]}, {"abc": [0.527611, 0.168241, 0.465326], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2303689138300005, 1.4301419500170003, 3.6373192926480002]}, {"abc": [0.427328, 0.11985, 0.659227], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.860735195104, 1.0912337938399999, 4.88580170115]}, {"abc": [0.859242, 0.102402, 0.055243], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.97363715462, 1.064403550828, 1.002388664598]}, {"abc": [0.568304, 0.860168, 0.368895], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.031285696888, 6.095549092058001, 3.30665558943]}, {"abc": [0.13981, 0.877007, 0.972946], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9276628546640002, 6.119741507497, 7.192552942499999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}