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	{"cif": "# generated using pymatgen\ndata_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94621003\n_cell_length_b 3.94620947\n_cell_length_c 3.94621046\n_cell_angle_alpha 59.99999174\n_cell_angle_beta 59.99999639\n_cell_angle_gamma 59.99999294\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba1 O1'\n_cell_volume 43.45357521\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 Ba Ba0 1 -0.00000000 -0.00000000 -0.00000000 1.0\n O O1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Ba": 1.0, "O": 1.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1342"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0906000000000002, "density": 5.859229678931834, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.8236427075000003, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 43.453575205003915}, "record_id": "mp-1342", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.946210029550849, "alpha": 59.999991740244354, "b": 3.9462094746618206, "beta": 59.99999639169141, "c": 3.94621046, "gamma": 59.99999294301399, "matrix": [[3.41751801, 0.0, 1.97310523], [1.13917267, 3.2220662, 1.97310523], [0.0, -0.0, 3.94621046]], "pbc": [true, true, true], "volume": 43.453575205003915}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, -0.0], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.27834534, 1.6110331, 3.94621046]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75921700\n_cell_length_b 4.75921700\n_cell_length_c 3.95135700\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 BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 89.49881474\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 Ba Ba0 1 0.00000000 0.50000000 0.27246000 1.0\n Ba Ba1 1 0.50000000 0.00000000 0.72754000 1.0\n O O2 1 0.50000000 0.50000000 0.00000000 1.0\n O O3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Ba": 2.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-7487"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7678000000000003, "density": 5.689560878341033, "energy_above_hull": 0.13166464250000054, "formation_energy_per_atom": -2.691978065, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.54e-05, "volume": 89.49881473843837}, "record_id": "mp-7487", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.759217, "alpha": 90.0, "b": 4.759217, "beta": 90.0, "c": 3.951357, "gamma": 90.0, "matrix": [[4.759217, 0.0, 0.0], [0.0, 4.759217, 0.0], [0.0, 0.0, 3.951357]], "pbc": [true, true, true], "volume": 89.49881473843837}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.27246], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 2.3796085, 1.07658672822]}, {"abc": [0.5, 0.0, 0.72754], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.3796085, 0.0, 2.8747702717799997]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3796085, 2.3796085, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2ab -1ab", "number": 129, "point_group": "4/mmm", "symbol": "P4/nmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89362794\n_cell_length_b 52.34937190\n_cell_length_c 3.89332281\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 120.00475992\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba16 O16'\n_cell_volume 687.22055007\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.85921455 0.25000000 0.67916426 1.0\n Ba Ba1 1 0.15496329 0.56276452 0.32650626 1.0\n Ba Ba2 1 0.15496329 0.93723548 0.32650626 1.0\n Ba Ba3 1 0.47874283 0.62530118 0.98810568 1.0\n Ba Ba4 1 0.47874283 0.87469882 0.98810568 1.0\n Ba Ba5 1 0.19053842 0.18729358 0.34368244 1.0\n Ba Ba6 1 0.19053842 0.31270642 0.34368244 1.0\n Ba Ba7 1 0.50008226 -0.00024607 -0.00139147 1.0\n Ba Ba8 1 0.50008226 0.50024607 -0.00139147 1.0\n Ba Ba9 1 0.80915900 0.68747651 0.65293159 1.0\n Ba Ba10 1 0.80915900 0.81252349 0.65293159 1.0\n Ba Ba11 1 0.52153130 0.12492885 0.00919289 1.0\n Ba Ba12 1 0.52153130 0.37507115 0.00919289 1.0\n Ba Ba13 1 0.84562906 0.06228645 0.67199719 1.0\n Ba Ba14 1 0.84562906 0.43771355 0.67199719 1.0\n Ba Ba15 1 0.14128129 0.75000000 0.32066795 1.0\n O O16 1 0.16971988 0.03067266 0.33394053 1.0\n O O17 1 0.18780652 0.09392012 0.34271843 1.0\n O O18 1 0.85579985 0.15612294 0.67800588 1.0\n O O19 1 0.18780652 0.40607988 0.34271843 1.0\n O O20 1 0.85579985 0.34387706 0.67800588 1.0\n O O21 1 0.16971988 0.46932734 0.33394053 1.0\n O O22 1 0.47402782 0.71839086 0.98740320 1.0\n O O23 1 0.47402782 0.78160914 0.98740320 1.0\n O O24 1 0.52564035 0.21830452 0.01271383 1.0\n O O25 1 0.82986479 0.53119522 0.66466202 1.0\n O O26 1 0.82986479 0.96880478 0.66466202 1.0\n O O27 1 0.14395446 0.65639627 0.32208529 1.0\n O O28 1 0.52564035 0.28169548 0.01271383 1.0\n O O29 1 0.81229125 0.59436922 0.65575513 1.0\n O O30 1 0.81229125 0.90563078 0.65575513 1.0\n O O31 1 0.14395446 0.84360373 0.32208529 1.0\n", "composition": {"Ba": 16.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-776658"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2694, "density": 5.9277500353077475, "energy_above_hull": 0.01091161937500118, "formation_energy_per_atom": -2.812731088124999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 687.2205500713554}, "record_id": "mp-776658", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8936279352953442, "alpha": 90.0, "b": 52.3493719, "beta": 120.00475991600447, "c": 3.8933228101111355, "gamma": 90.0, "matrix": [[3.38090432, 0.0, -1.93127535], [0.0, 52.3493719, 0.0], [-0.01824068, 0.0, 3.89328008]], "pbc": [true, true, true], "volume": 687.2205500713554}, "properties": {}, "sites": [{"abc": [0.85921455, 0.25, 0.67916426], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.8925337659677592, 13.087342975, 0.9847968037295982]}, {"abc": [0.15496329, 0.56276452, 0.32650626], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.517960360395756, 29.46036914960499, 0.9719035359213992]}, {"abc": [0.15496329, 0.93723548, 0.32650626], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.517960360395756, 49.06368870039501, 0.9719035359213992]}, {"abc": [0.47874283, 0.62530118, 0.98810568], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.6005599826009633, 32.734124021328846, 2.922387934310614]}, {"abc": [0.47874283, 0.87469882, 0.98810568], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.6005599826009633, 45.78993382867116, 2.922387934310614]}, {"abc": [0.19053842, 0.18729358, 0.34368244], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.6379231658943151, 9.8047012739024, 0.9700698437238482]}, {"abc": [0.19053842, 0.31270642, 0.34368244], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.6379231658943151, 16.369984676097598, 0.9700698437238482]}, {"abc": [0.50008226, -0.00024607, -0.00139147], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.6907556545483629, -0.012881609943432999, -0.9712139241432085]}, {"abc": [0.50008226, 0.50024607, -0.00139147], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.6907556545483629, 26.18756755994343, -0.9712139241432085]}, {"abc": [0.809159, 0.68747651, 0.65293159], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.7237792424717986, 35.98896349450407, 0.9793367220190774]}, {"abc": [0.809159, 0.81252349, 0.65293159], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.7237792424717986, 42.535094355495936, 0.9793367220190774]}, {"abc": [0.5215313, 0.12492885, 0.00919289], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.763079740620451, 6.539946829689315, -0.9714300484288237]}, {"abc": [0.5215313, 0.37507115, 0.00919289], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.763079740620451, 19.634739120310687, -0.9714300484288237]}, {"abc": [0.84562906, 0.06228645, 0.67199719], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.84673325636785, 3.2606565353807553, 0.983130714821304]}, {"abc": [0.84562906, 0.43771355, 0.67199719], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.84673325636785, 22.914029414619247, 0.983130714821304]}, {"abc": [0.14128129, 0.75, 0.32066795], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.47180932223396677, 39.262028925, 0.9755970692362343]}, {"abc": [0.16971988, 0.03067266, 0.33394053], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5677153731351212, 1.6056944855022541, 0.9723481927046844]}, {"abc": [0.18780652, 0.09392012, 0.34271843], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.628704457580434, 4.916659290772628, 0.9715927339225925]}, {"abc": [0.85579985, 0.15612294, 0.67800588], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8810101216251534, 8.172937848181386, 0.9868816318881724]}, {"abc": [0.18780652, 0.40607988, 0.34271843], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.628704457580434, 21.258026659227372, 0.9715927339225925]}, {"abc": [0.85579985, 0.34387706, 0.67800588], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8810101216251534, 18.001748101818617, 0.9868816318881724]}, {"abc": [0.16971988, 0.46932734, 0.33394053], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5677153731351212, 24.568991464497746, 0.9723481927046844]}, {"abc": [0.47402782, 0.71839086, 0.9874032], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5846317986360063, 37.607310299700835, 2.9287589655080186]}, {"abc": [0.47402782, 0.78160914, 0.9874032], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5846317986360063, 40.91674755029917, 2.9287589655080186]}, {"abc": [0.52564035, 0.21830452, 0.01271383], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7769078211767075, 11.428104504930989, -0.965657749840866]}, {"abc": [0.82986479, 0.53119522, 0.66466202], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.793569566311919, 27.807736123282318, 0.9850179896386348]}, {"abc": [0.82986479, 0.96880478, 0.66466202], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.793569566311919, 50.71632172671769, 0.9850179896386348]}, {"abc": [0.14395446, 0.65639627, 0.32208529], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.48082120098967, 34.36193245200281, 0.9759525434974623]}, {"abc": [0.52564035, 0.28169548, 0.01271383], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7769078211767075, 14.746581445069012, -0.965657749840866]}, {"abc": [0.81229125, 0.59436922, 0.65575513], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.734317576738512, 31.11485534369292, 0.9842803168411229]}, {"abc": [0.81229125, 0.90563078, 0.65575513], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.734317576738512, 47.40920250630708, 0.9842803168411229]}, {"abc": [0.14395446, 0.84360373, 0.32208529], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.48082120098967, 44.16212539799719, 0.9759525434974623]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81866686\n_cell_length_b 3.81860006\n_cell_length_c 6.65419919\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00057770\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 84.03106121\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 Ba Ba0 1 0.33331834 0.66663769 0.25000000 1.0\n Ba Ba1 1 0.66668166 0.33336231 0.75000000 1.0\n O O2 1 -0.00000000 -0.00000000 0.50000000 1.0\n O O3 1 -0.00000000 -0.00000000 0.00000000 1.0\n", "composition": {"Ba": 2.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1008500"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.362, "density": 6.059770609130131, "energy_above_hull": 0.01888829749999843, "formation_energy_per_atom": -2.804754410000002, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 84.03106121319118}, "record_id": "mp-1008500", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.818666860000009, "alpha": 90.0, "b": 3.818600062779292, "beta": 90.0, "c": 6.65419919, "gamma": 120.00057770192326, "matrix": [[3.81866686, -2.6e-07, 0.0], [-1.90933315, 3.30698554, 0.0], [0.0, 0.0, 6.65419919]], "pbc": [true, true, true], "volume": 84.03106121319118}, "properties": {}, "sites": [{"abc": [0.33331834, 0.66663769, 0.25], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-1.7417682109943655e-06, 2.204561114586234, 1.6635497975]}, {"abc": [0.66668166, 0.33336231, 0.75], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.9093354517682108, 1.1024241654137656, 4.9906493925]}, {"abc": [-0.0, -0.0, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 3.327099595]}, {"abc": [-0.0, -0.0, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36115610\n_cell_length_b 4.36115610\n_cell_length_c 6.60557600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 108.80392993\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 Ba Ba0 1 0.33333300 0.66666700 0.98996900 1.0\n Ba Ba1 1 0.66666700 0.33333300 0.48996900 1.0\n O O2 1 0.33333300 0.66666700 0.38503100 1.0\n O O3 1 0.66666700 0.33333300 0.88503100 1.0\n", "composition": {"Ba": 2.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1178514"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1422000000000003, "density": 4.680060318589154, "energy_above_hull": 0.01753725750000079, "formation_energy_per_atom": -2.8061054499999996, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.69e-05, "volume": 108.80392993465017}, "record_id": "mp-1178514", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.361156098842141, "alpha": 90.0, "b": 4.361156098842141, "beta": 90.0, "c": 6.605576, "gamma": 120.00000149945181, "matrix": [[2.180578, -3.776872, 0.0], [2.180578, 3.776872, 0.0], [0.0, 0.0, 6.605576]], "pbc": [true, true, true], "volume": 108.80392993465017}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.989969], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.180578, 1.258959851248, 6.539315467144]}, {"abc": [0.666667, 0.333333, 0.489969], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.180578, -1.258959851248, 3.236527467144]}, {"abc": [0.333333, 0.666667, 0.385031], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.180578, 1.258959851248, 2.543351532856]}, {"abc": [0.666667, 0.333333, 0.885031], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.180578, -1.258959851248, 5.846139532856]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92531500\n_cell_length_b 6.83559700\n_cell_length_c 52.66088300\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 BaO\n_chemical_formula_sum 'Ba32 O32'\n_cell_volume 1412.99004247\n_cell_formula_units_Z 32\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 Ba Ba0 1 0.74817800 0.03075200 0.25000000 1.0\n Ba Ba1 1 0.24972500 0.03449200 0.56273900 1.0\n Ba Ba2 1 0.24972500 0.03449200 0.93726100 1.0\n Ba Ba3 1 0.74835400 0.16938300 0.62521300 1.0\n Ba Ba4 1 0.74835400 0.16938300 0.87478700 1.0\n Ba Ba5 1 0.25064200 0.19026300 0.18750500 1.0\n Ba Ba6 1 0.25064200 0.19026300 0.31249500 1.0\n Ba Ba7 1 0.75133600 0.25000000 0.00000000 1.0\n Ba Ba8 1 0.75133600 0.25000000 0.50000000 1.0\n Ba Ba9 1 0.25064200 0.30973700 0.68750500 1.0\n Ba Ba10 1 0.25064200 0.30973700 0.81249500 1.0\n Ba Ba11 1 0.74835400 0.33061700 0.12521300 1.0\n Ba Ba12 1 0.74835400 0.33061700 0.37478700 1.0\n Ba Ba13 1 0.24972500 0.46550800 0.06273900 1.0\n Ba Ba14 1 0.24972500 0.46550800 0.43726100 1.0\n Ba Ba15 1 0.74817800 0.46924800 0.75000000 1.0\n Ba Ba16 1 0.25182200 0.53075200 0.25000000 1.0\n Ba Ba17 1 0.75027500 0.53449200 0.93726100 1.0\n Ba Ba18 1 0.75027500 0.53449200 0.56273900 1.0\n Ba Ba19 1 0.25164600 0.66938300 0.62521300 1.0\n Ba Ba20 1 0.25164600 0.66938300 0.87478700 1.0\n Ba Ba21 1 0.74935800 0.69026300 0.18750500 1.0\n Ba Ba22 1 0.74935800 0.69026300 0.31249500 1.0\n Ba Ba23 1 0.24866400 0.75000000 0.00000000 1.0\n Ba Ba24 1 0.24866400 0.75000000 0.50000000 1.0\n Ba Ba25 1 0.74935800 0.80973700 0.68750500 1.0\n Ba Ba26 1 0.74935800 0.80973700 0.81249500 1.0\n Ba Ba27 1 0.25164600 0.83061700 0.12521300 1.0\n Ba Ba28 1 0.25164600 0.83061700 0.37478700 1.0\n Ba Ba29 1 0.75027500 0.96550800 0.43726100 1.0\n Ba Ba30 1 0.75027500 0.96550800 0.06273900 1.0\n Ba Ba31 1 0.25182200 0.96924800 0.75000000 1.0\n O O32 1 0.25033100 0.08914800 0.03074600 1.0\n O O33 1 0.24363300 0.15844300 0.09438600 1.0\n O O34 1 0.76745100 0.01095200 0.15632100 1.0\n O O35 1 0.24363300 0.15844300 0.40561400 1.0\n O O36 1 0.76745100 0.01095200 0.34367900 1.0\n O O37 1 0.25033100 0.08914800 0.46925400 1.0\n O O38 1 0.75831300 0.13983000 0.71832800 1.0\n O O39 1 0.75831300 0.13983000 0.78167200 1.0\n O O40 1 0.75831300 0.36017000 0.21832800 1.0\n O O41 1 0.25033100 0.41085200 0.53074600 1.0\n O O42 1 0.25033100 0.41085200 0.96925400 1.0\n O O43 1 0.76745100 0.48904800 0.65632100 1.0\n O O44 1 0.75831300 0.36017000 0.28167200 1.0\n O O45 1 0.24363300 0.34155700 0.59438600 1.0\n O O46 1 0.24363300 0.34155700 0.90561400 1.0\n O O47 1 0.76745100 0.48904800 0.84367900 1.0\n O O48 1 0.23254900 0.51095200 0.15632100 1.0\n O O49 1 0.23254900 0.51095200 0.34367900 1.0\n O O50 1 0.24168700 0.63983000 0.71832800 1.0\n O O51 1 0.74966900 0.58914800 0.03074600 1.0\n O O52 1 0.24168700 0.63983000 0.78167200 1.0\n O O53 1 0.75636700 0.65844300 0.40561400 1.0\n O O54 1 0.74966900 0.58914800 0.46925400 1.0\n O O55 1 0.75636700 0.65844300 0.09438600 1.0\n O O56 1 0.24168700 0.86017000 0.21832800 1.0\n O O57 1 0.24168700 0.86017000 0.28167200 1.0\n O O58 1 0.75636700 0.84155700 0.59438600 1.0\n O O59 1 0.23254900 0.98904800 0.65632100 1.0\n O O60 1 0.23254900 0.98904800 0.84367900 1.0\n O O61 1 0.75636700 0.84155700 0.90561400 1.0\n O O62 1 0.74966900 0.91085200 0.96925400 1.0\n O O63 1 0.74966900 0.91085200 0.53074600 1.0\n", "composition": {"Ba": 32.0, "O": 32.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1178531"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2831, "density": 5.7660302160761505, "energy_above_hull": 0.01994168078125025, "formation_energy_per_atom": -2.80370102671875, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004884, "volume": 1412.990042470456}, "record_id": "mp-1178531", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.925315, "alpha": 90.0, "b": 6.835597, "beta": 90.0, "c": 52.660883, "gamma": 90.0, "matrix": [[3.925315, 0.0, 0.0], [0.0, 6.835597, 0.0], [0.0, 0.0, 52.660883]], "pbc": [true, true, true], "volume": 1412.990042470456}, "properties": {}, "sites": [{"abc": [0.748178, 0.030752, 0.25], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93683432607, 0.21020827894400002, 13.16522075]}, {"abc": [0.249725, 0.034492, 0.562739], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.980249288375, 0.23577341172400001, 29.634332638537]}, {"abc": [0.249725, 0.034492, 0.937261], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.980249288375, 0.23577341172400001, 49.356991861463]}, {"abc": [0.748354, 0.169383, 0.625213], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93752518151, 1.157833926651, 32.924268643079]}, {"abc": [0.748354, 0.169383, 0.874787], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93752518151, 1.157833926651, 46.067055856920994]}, {"abc": [0.250642, 0.190263, 0.187505], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9838488022299999, 1.3005611920109998, 9.874178866915]}, {"abc": [0.250642, 0.190263, 0.312495], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9838488022299999, 1.3005611920109998, 16.456262633085]}, {"abc": [0.751336, 0.25, 0.0], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.94923047084, 1.70889925, 0.0]}, {"abc": [0.751336, 0.25, 0.5], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.94923047084, 1.70889925, 26.3304415]}, {"abc": [0.250642, 0.309737, 0.687505], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9838488022299999, 2.117237307989, 36.204620366915]}, {"abc": [0.250642, 0.309737, 0.812495], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9838488022299999, 2.117237307989, 42.786704133084996]}, {"abc": [0.748354, 0.330617, 0.125213], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93752518151, 2.259964573349, 6.593827143078999]}, {"abc": [0.748354, 0.330617, 0.374787], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93752518151, 2.259964573349, 19.736614356921]}, {"abc": [0.249725, 0.465508, 0.062739], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.980249288375, 3.1820250882759997, 3.3038911385370002]}, {"abc": [0.249725, 0.465508, 0.437261], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.980249288375, 3.1820250882759997, 23.026550361463]}, {"abc": [0.748178, 0.469248, 0.75], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.93683432607, 3.207590221056, 39.495662249999995]}, {"abc": [0.251822, 0.530752, 0.25], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9884806739299999, 3.628006778944, 13.16522075]}, {"abc": [0.750275, 0.534492, 0.937261], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.945065711625, 3.6535719117239998, 49.356991861463]}, {"abc": [0.750275, 0.534492, 0.562739], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.945065711625, 3.6535719117239998, 29.634332638537]}, {"abc": [0.251646, 0.669383, 0.625213], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9877898184899999, 4.575632426651, 32.924268643079]}, {"abc": [0.251646, 0.669383, 0.874787], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9877898184899999, 4.575632426651, 46.067055856920994]}, {"abc": [0.749358, 0.690263, 0.187505], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.9414661977699996, 4.718359692011, 9.874178866915]}, {"abc": [0.749358, 0.690263, 0.312495], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.9414661977699996, 4.718359692011, 16.456262633085]}, {"abc": [0.248664, 0.75, 0.0], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.97608452916, 5.12669775, 0.0]}, {"abc": [0.248664, 0.75, 0.5], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.97608452916, 5.12669775, 26.3304415]}, {"abc": [0.749358, 0.809737, 0.687505], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.9414661977699996, 5.535035807989, 36.204620366915]}, {"abc": [0.749358, 0.809737, 0.812495], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.9414661977699996, 5.535035807989, 42.786704133084996]}, {"abc": [0.251646, 0.830617, 0.125213], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9877898184899999, 5.677763073349, 6.593827143078999]}, {"abc": [0.251646, 0.830617, 0.374787], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9877898184899999, 5.677763073349, 19.736614356921]}, {"abc": [0.750275, 0.965508, 0.437261], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.945065711625, 6.599823588276, 23.026550361463]}, {"abc": [0.750275, 0.965508, 0.062739], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.945065711625, 6.599823588276, 3.3038911385370002]}, {"abc": [0.251822, 0.969248, 0.75], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9884806739299999, 6.625388721056, 39.495662249999995]}, {"abc": [0.250331, 0.089148, 0.030746], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.982628029265, 0.609379801356, 1.619111508718]}, {"abc": [0.243633, 0.158443, 0.094386], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9563362693949999, 1.083052495471, 4.970450102838]}, {"abc": [0.767451, 0.010952, 0.156321], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.012486922065, 0.074863458344, 8.232001891443]}, {"abc": [0.243633, 0.158443, 0.405614], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9563362693949999, 1.083052495471, 21.359991397162]}, {"abc": [0.767451, 0.010952, 0.343679], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.012486922065, 0.074863458344, 18.098439608557]}, {"abc": [0.250331, 0.089148, 0.469254], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.982628029265, 0.609379801356, 24.711329991282]}, {"abc": [0.758313, 0.13983, 0.718328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9766173935949998, 0.95582152851, 37.827786763624]}, {"abc": [0.758313, 0.13983, 0.781672], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9766173935949998, 0.95582152851, 41.163537736376]}, {"abc": [0.758313, 0.36017, 0.218328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9766173935949998, 2.46197697149, 11.497345263624]}, {"abc": [0.250331, 0.410852, 0.530746], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.982628029265, 2.808418698644, 27.949553008718002]}, {"abc": [0.250331, 0.410852, 0.969254], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.982628029265, 2.808418698644, 51.041771491282]}, {"abc": [0.767451, 0.489048, 0.656321], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.012486922065, 3.3429350416559998, 34.562443391443004]}, {"abc": [0.758313, 0.36017, 0.281672], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9766173935949998, 2.46197697149, 14.833096236375999]}, {"abc": [0.243633, 0.341557, 0.594386], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9563362693949999, 2.334746004529, 31.300891602837996]}, {"abc": [0.243633, 0.341557, 0.905614], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9563362693949999, 2.334746004529, 47.690432897162]}, {"abc": [0.767451, 0.489048, 0.843679], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.012486922065, 3.3429350416559998, 44.42888110855699]}, {"abc": [0.232549, 0.510952, 0.156321], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.912828077935, 3.4926619583439997, 8.232001891443]}, {"abc": [0.232549, 0.510952, 0.343679], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.912828077935, 3.4926619583439997, 18.098439608557]}, {"abc": [0.241687, 0.63983, 0.718328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.948697606405, 4.37362002851, 37.827786763624]}, {"abc": [0.749669, 0.589148, 0.030746], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.942686970735, 4.027178301356, 1.619111508718]}, {"abc": [0.241687, 0.63983, 0.781672], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.948697606405, 4.37362002851, 41.163537736376]}, {"abc": [0.756367, 0.658443, 0.405614], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.968978730605, 4.500850995471, 21.359991397162]}, {"abc": [0.749669, 0.589148, 0.469254], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.942686970735, 4.027178301356, 24.711329991282]}, {"abc": [0.756367, 0.658443, 0.094386], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.968978730605, 4.500850995471, 4.970450102838]}, {"abc": [0.241687, 0.86017, 0.218328], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.948697606405, 5.8797754714899995, 11.497345263624]}, {"abc": [0.241687, 0.86017, 0.281672], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.948697606405, 5.8797754714899995, 14.833096236375999]}, {"abc": [0.756367, 0.841557, 0.594386], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.968978730605, 5.752544504529, 31.300891602837996]}, {"abc": [0.232549, 0.989048, 0.656321], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.912828077935, 6.760733541656, 34.562443391443004]}, {"abc": [0.232549, 0.989048, 0.843679], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.912828077935, 6.760733541656, 44.42888110855699]}, {"abc": [0.756367, 0.841557, 0.905614], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.968978730605, 5.752544504529, 47.690432897162]}, {"abc": [0.749669, 0.910852, 0.969254], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.942686970735, 6.226217198644, 51.041771491282]}, {"abc": [0.749669, 0.910852, 0.530746], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.942686970735, 6.226217198644, 27.949553008718002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2c 2b", "number": 57, "point_group": "mmm", "symbol": "Pbcm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.63872562\n_cell_length_b 14.37070766\n_cell_length_c 13.15231444\n_cell_angle_alpha 86.10241986\n_cell_angle_beta 87.47087017\n_cell_angle_gamma 88.60841711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba50 O50'\n_cell_volume 2568.77582269\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.46348616 0.40141937 0.58615763 1.0\n Ba Ba1 1 0.96263010 0.88686743 0.38672660 1.0\n Ba Ba2 1 0.91545954 0.05420515 0.17233511 1.0\n Ba Ba3 1 0.15156302 0.06879395 0.01928158 1.0\n Ba Ba4 1 0.32796444 0.20211992 0.12404585 1.0\n Ba Ba5 1 0.76828863 0.04076175 0.55272520 1.0\n Ba Ba6 1 0.80354606 0.62514841 0.59903960 1.0\n Ba Ba7 1 0.79700232 0.74577577 0.27017421 1.0\n Ba Ba8 1 0.04840178 0.65051631 0.83994113 1.0\n Ba Ba9 1 0.09038481 0.02956121 0.59130959 1.0\n Ba Ba10 1 0.37858186 0.60545723 0.08527290 1.0\n Ba Ba11 1 0.41587202 0.05385490 0.52567358 1.0\n Ba Ba12 1 0.30104060 0.84187101 0.74579485 1.0\n Ba Ba13 1 0.92131329 0.28492256 0.06294870 1.0\n Ba Ba14 1 0.72156709 0.40902580 0.54444044 1.0\n Ba Ba15 1 0.47483826 0.32595778 0.26918629 1.0\n Ba Ba16 1 0.14471177 0.38926415 0.98157373 1.0\n Ba Ba17 1 0.30183656 0.76870935 0.41524007 1.0\n Ba Ba18 1 0.09249028 0.31197866 0.26197116 1.0\n Ba Ba19 1 0.72435351 0.23353651 0.33816019 1.0\n Ba Ba20 1 0.73099284 0.40270626 0.83862899 1.0\n Ba Ba21 1 0.74093377 0.94172570 0.00468836 1.0\n Ba Ba22 1 0.60085527 0.99067420 0.26048680 1.0\n Ba Ba23 1 0.21633039 0.54088408 0.59394415 1.0\n Ba Ba24 1 0.83305581 0.63880830 0.03072101 1.0\n Ba Ba25 1 0.55750107 0.90812496 0.70203690 1.0\n Ba Ba26 1 0.01543520 0.90728484 0.87406412 1.0\n Ba Ba27 1 0.00773924 0.58447450 0.37051022 1.0\n Ba Ba28 1 0.93741585 0.27720263 0.48801034 1.0\n Ba Ba29 1 0.44373304 0.05074009 0.92805346 1.0\n Ba Ba30 1 0.40424549 0.86651119 0.14099422 1.0\n Ba Ba31 1 0.10496527 0.77718733 0.14964022 1.0\n Ba Ba32 1 0.19811741 0.02295413 0.30830845 1.0\n Ba Ba33 1 0.43387313 0.33486580 0.88303279 1.0\n Ba Ba34 1 0.61432131 0.70167575 0.87206718 1.0\n Ba Ba35 1 0.62696412 0.19808940 0.05553871 1.0\n Ba Ba36 1 0.81536936 0.83942782 0.72842284 1.0\n Ba Ba37 1 0.06374644 0.76249212 0.57432716 1.0\n Ba Ba38 1 0.25018250 0.26783803 0.48108900 1.0\n Ba Ba39 1 0.29411832 0.58645012 0.83903827 1.0\n Ba Ba40 1 0.83126718 0.45746737 0.24848697 1.0\n Ba Ba41 1 0.27666213 0.53463578 0.33149424 1.0\n Ba Ba42 1 0.92311432 0.15149311 0.80129255 1.0\n Ba Ba43 1 0.57253023 0.56785583 0.34244562 1.0\n Ba Ba44 1 0.61781440 0.46226957 0.09421823 1.0\n Ba Ba45 1 0.48395696 0.63657651 0.63494837 1.0\n Ba Ba46 1 0.26442518 0.14312364 0.74167889 1.0\n Ba Ba47 1 0.01117072 0.39056038 0.71537302 1.0\n Ba Ba48 1 0.57128747 0.81309324 0.46504813 1.0\n Ba Ba49 1 0.58889804 0.18180197 0.69495151 1.0\n O O50 1 0.77417803 0.78823305 0.93264258 1.0\n O O51 1 0.30391580 0.01835390 0.12765932 1.0\n O O52 1 0.46863670 0.85762030 0.31360993 1.0\n O O53 1 0.38195370 0.58262309 0.47538802 1.0\n O O54 1 0.96038051 0.29670136 0.87454461 1.0\n O O55 1 0.40801914 0.01967074 0.73201292 1.0\n O O56 1 0.93133691 0.70326150 0.71004199 1.0\n O O57 1 0.15288202 0.65415299 0.44884459 1.0\n O O58 1 0.58267462 0.16589430 0.25076669 1.0\n O O59 1 0.40891932 0.22826796 0.59082606 1.0\n O O60 1 0.59401471 0.35781987 0.71158009 1.0\n O O61 1 0.60124760 0.97536417 0.50595410 1.0\n O O62 1 0.05918416 0.95720591 0.20495360 1.0\n O O63 1 0.15078480 0.99599114 0.77985935 1.0\n O O64 1 0.29369914 0.48196245 0.00133030 1.0\n O O65 1 0.54804138 0.18515155 0.88214303 1.0\n O O66 1 0.37682938 0.48588703 0.71684256 1.0\n O O67 1 0.66522004 0.75007983 0.68334015 1.0\n O O68 1 0.42191376 0.81789017 0.57832043 1.0\n O O69 1 0.92759799 0.93771742 0.57120129 1.0\n O O70 1 0.30286173 0.18835426 0.91921381 1.0\n O O71 1 0.74434822 0.33415025 0.06057845 1.0\n O O72 1 0.70862241 0.00869666 0.73345956 1.0\n O O73 1 0.28462618 0.71092296 0.20319008 1.0\n O O74 1 0.18498855 0.70552212 0.70969338 1.0\n O O75 1 0.13212744 0.21149414 0.11383987 1.0\n O O76 1 0.00331263 0.41943779 0.13476854 1.0\n O O77 1 0.44716292 0.50666918 0.22712139 1.0\n O O78 1 0.42665054 0.72753792 0.84258408 1.0\n O O79 1 0.49400263 0.31737033 0.06970467 1.0\n O O80 1 0.88427687 0.44675308 0.42537262 1.0\n O O81 1 0.83725466 0.45043759 0.68633227 1.0\n O O82 1 0.03485823 0.20239441 0.64410498 1.0\n O O83 1 0.09646640 0.78065765 0.96176660 1.0\n O O84 1 0.68547402 0.54884449 0.93293880 1.0\n O O85 1 0.75930791 0.22082223 0.53394514 1.0\n O O86 1 0.23793325 0.09179239 0.48469970 1.0\n O O87 1 0.14044271 0.89272705 0.43647801 1.0\n O O88 1 0.93262637 0.04526749 0.97427601 1.0\n O O89 1 0.56304470 0.96800199 0.06535564 1.0\n O O90 1 0.89579635 0.71941410 0.43726372 1.0\n O O91 1 0.29058588 0.28024658 0.29337019 1.0\n O O92 1 0.62663873 0.57280948 0.52641048 1.0\n O O93 1 0.94521182 0.68220118 0.19180077 1.0\n O O94 1 0.78191200 0.93331240 0.21194534 1.0\n O O95 1 0.91933350 0.21903916 0.30055834 1.0\n O O96 1 0.71800498 0.60372106 0.18945900 1.0\n O O97 1 0.12335292 0.49009107 0.81182017 1.0\n O O98 1 0.64967237 0.39854795 0.33087118 1.0\n O O99 1 0.15913981 0.42843749 0.45530244 1.0\n", "composition": {"Ba": 50.0, "O": 50.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1244871"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7048999999999999, "density": 4.9557550964191615, "energy_above_hull": 0.20436699459999996, "formation_energy_per_atom": -2.6192757129000004, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003579, "volume": 2568.775822687676}, "record_id": "mp-1244871", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 13.63872561655518, "alpha": 86.1024198623953, "b": 14.370707662734883, "beta": 87.47087016530362, "c": 13.152314440255006, "gamma": 88.60841711003513, "matrix": [[13.63478044, 0.16938399, 0.28090543], [0.16070013, 14.36163465, 0.48462808], [0.30424616, 0.44772075, 13.14117025]], "pbc": [true, true, true], "volume": 2568.775822687676}, "properties": {}, "sites": [{"abc": [0.46348616, 0.40141937, 0.58615763], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.562376381604429, 6.105980402185572, 8.027532086798265]}, {"abc": [0.9626301, 0.88686743, 0.3867266], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [13.385429852748867, 13.073065663273498, 5.782248972790527]}, {"abc": [0.91545954, 0.05420515, 0.17233511], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [12.543232899705744, 1.0106967547177446, 2.5481119140643917]}, {"abc": [0.15156302, 0.06879395, 0.01928158], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.0834500439052754, 1.0222986885532024, 0.3292968806783096]}, {"abc": [0.32796444, 0.20211992, 0.12404585], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.5419443024735795, 3.0138622729489306, 1.8201876144582254]}, {"abc": [0.76828863, 0.04076175, 0.5527252], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.650161722757657, 0.9630076959035712, 7.499026691279501]}, {"abc": [0.80354606, 0.62514841, 0.5990396], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 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"label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.875665423236788, 13.631227404087344, 3.457162519668487]}, {"abc": [0.9193335, 0.21903916, 0.30055834], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.661553765924806, 3.436046971737114, 4.314086615683903]}, {"abc": [0.71800498, 0.60372106, 0.189459], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.94450048317977, 8.87686456815725, 2.983984650207156]}, {"abc": [0.12335292, 0.49009107, 0.81182017], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0076408488267714, 7.422871637712855, 10.940429465667542]}, {"abc": [0.64967237, 0.39854795, 0.33087118], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.022853116230346, 5.981982039492808, 4.723678531448799]}, {"abc": [0.15913981, 0.42843749, 0.45530244], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3772103479618205, 6.3838667876423, 6.235542954217297]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.25057635\n_cell_length_b 14.54757955\n_cell_length_c 13.63522859\n_cell_angle_alpha 87.24558396\n_cell_angle_beta 94.21227618\n_cell_angle_gamma 87.43777089\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba50 O50'\n_cell_volume 2615.17924933\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.51192546 0.59978539 0.59928404 1.0\n Ba Ba1 1 0.98567488 0.73870766 0.37871347 1.0\n Ba Ba2 1 0.05521360 0.98919671 0.13667853 1.0\n Ba Ba3 1 0.10239440 0.04497274 0.86820715 1.0\n Ba Ba4 1 0.30354541 0.08069446 0.08478356 1.0\n Ba Ba5 1 0.84775311 0.96677890 0.40088357 1.0\n Ba Ba6 1 0.82882456 0.63779556 0.67160027 1.0\n Ba Ba7 1 0.71642115 0.80202066 0.16843081 1.0\n Ba Ba8 1 0.03348661 0.52369908 0.84749874 1.0\n Ba Ba9 1 0.05788410 0.05383743 0.57233879 1.0\n Ba Ba10 1 0.26243474 0.52447786 0.06887035 1.0\n Ba Ba11 1 0.46442227 0.91573607 0.52870126 1.0\n Ba Ba12 1 0.22487554 0.80711518 0.52590745 1.0\n Ba Ba13 1 0.85951423 0.26698878 0.27519621 1.0\n Ba Ba14 1 0.65933943 0.41406671 0.45817743 1.0\n Ba Ba15 1 0.43107123 0.26955666 0.28661984 1.0\n Ba Ba16 1 0.14495700 0.30540120 0.06340058 1.0\n Ba Ba17 1 0.46302700 0.70776538 0.34798326 1.0\n Ba Ba18 1 0.15079568 0.27998748 0.31964473 1.0\n Ba Ba19 1 0.65769041 0.16190389 0.43588309 1.0\n Ba Ba20 1 0.70883755 0.43270161 0.77455098 1.0\n Ba Ba21 1 0.67625519 0.08896382 0.10384024 1.0\n Ba Ba22 1 0.51225548 0.98725252 0.29236420 1.0\n Ba Ba23 1 0.17640527 0.56264571 0.60490870 1.0\n Ba Ba24 1 0.88986372 0.44244406 0.06778698 1.0\n Ba Ba25 1 0.31090652 0.94311485 0.75265328 1.0\n Ba Ba26 1 0.80233525 0.90573254 0.88929288 1.0\n Ba Ba27 1 0.21779051 0.76244221 0.25181268 1.0\n Ba Ba28 1 0.86424529 0.23322780 0.62524124 1.0\n Ba Ba29 1 0.51732046 0.98231248 0.91725524 1.0\n Ba Ba30 1 0.40295302 0.81679542 0.08053296 1.0\n Ba Ba31 1 0.00195338 0.76126948 0.02876312 1.0\n Ba Ba32 1 0.22544480 0.01937350 0.35105793 1.0\n Ba Ba33 1 0.41986365 0.48642433 0.83685019 1.0\n Ba Ba34 1 0.70671287 0.62600698 0.94132415 1.0\n Ba Ba35 1 0.59634517 0.20303123 0.76063574 1.0\n Ba Ba36 1 0.71397581 0.95383958 0.62713672 1.0\n Ba Ba37 1 0.00255977 0.82209199 0.67818619 1.0\n Ba Ba38 1 0.31039609 0.15665491 0.53970913 1.0\n Ba Ba39 1 0.23091467 0.72627064 0.83806127 1.0\n Ba Ba40 1 0.96071157 0.45697122 0.47930184 1.0\n Ba Ba41 1 0.30684544 0.49815878 0.35626720 1.0\n Ba Ba42 1 0.89536097 0.20739097 0.93259970 1.0\n Ba Ba43 1 0.56377271 0.52626382 0.19730408 1.0\n Ba Ba44 1 0.61997871 0.32414828 0.03782983 1.0\n Ba Ba45 1 0.51413951 0.76921552 0.76336340 1.0\n Ba Ba46 1 0.37056829 0.22733428 0.88614418 1.0\n Ba Ba47 1 0.12831414 0.30500351 0.77482207 1.0\n Ba Ba48 1 0.71490047 0.69147624 0.43142424 1.0\n Ba Ba49 1 0.42744396 0.35764884 0.59170975 1.0\n O O50 1 0.80667194 0.77116397 0.00594449 1.0\n O O51 1 0.33750959 0.85198659 0.38274214 1.0\n O O52 1 0.63246587 0.98602058 0.45018226 1.0\n O O53 1 0.55876241 0.76035316 0.52725169 1.0\n O O54 1 0.99237819 0.35795256 0.94202202 1.0\n O O55 1 0.36753813 0.23066805 0.70444777 1.0\n O O56 1 0.82239310 0.82446045 0.73029019 1.0\n O O57 1 0.36047641 0.65222946 0.17542940 1.0\n O O58 1 0.58578830 0.13593474 0.24326419 1.0\n O O59 1 0.35694823 0.50544409 0.65950003 1.0\n O O60 1 0.84001000 0.55170450 0.84444816 1.0\n O O61 1 0.61006651 0.27176158 0.56943944 1.0\n O O62 1 0.24444238 0.92535133 0.13675260 1.0\n O O63 1 0.25638921 0.98325540 0.56691974 1.0\n O O64 1 0.26348589 0.40583917 0.92228654 1.0\n O O65 1 0.79237073 0.24374119 0.08560188 1.0\n O O66 1 0.54691747 0.35316730 0.84496052 1.0\n O O67 1 0.56062275 0.15008833 0.96215030 1.0\n O O68 1 0.55874027 0.95523224 0.72996955 1.0\n O O69 1 0.00990917 0.88384391 0.49003973 1.0\n O O70 1 0.34200592 0.04192219 0.90616686 1.0\n O O71 1 0.94789384 0.99604371 0.96913808 1.0\n O O72 1 0.77618732 0.25229184 0.78697314 1.0\n O O73 1 0.40933437 0.81249735 0.90265686 1.0\n O O74 1 0.33628926 0.76884721 0.68160684 1.0\n O O75 1 0.15099282 0.13951142 0.19970091 1.0\n O O76 1 0.83793960 0.33141797 0.44634803 1.0\n O O77 1 0.48506960 0.54304643 0.41678247 1.0\n O O78 1 0.56985679 0.59927963 0.80398625 1.0\n O O79 1 0.28011762 0.38967785 0.20034161 1.0\n O O80 1 0.05204998 0.43390862 0.65279314 1.0\n O O81 1 0.69683909 0.52657458 0.60564366 1.0\n O O82 1 0.18337797 0.17817369 0.95775145 1.0\n O O83 1 0.13832879 0.88109776 0.79880672 1.0\n O O84 1 0.69273654 0.48458122 0.05921549 1.0\n O O85 1 0.58665986 0.36686743 0.28167320 1.0\n O O86 1 0.38853445 0.09742444 0.37571908 1.0\n O O87 1 0.18437811 0.64990272 0.41652590 1.0\n O O88 1 0.03616198 0.15931236 0.72517830 1.0\n O O89 1 0.56501955 0.92482244 0.11273641 1.0\n O O90 1 0.83015292 0.08061180 0.54262934 1.0\n O O91 1 0.31776506 0.32955269 0.43470755 1.0\n O O92 1 0.89404908 0.62086350 0.48766983 1.0\n O O93 1 0.10695965 0.62062652 0.99308083 1.0\n O O94 1 0.80309716 0.81738504 0.33961105 1.0\n O O95 1 0.12896538 0.15377909 0.44961001 1.0\n O O96 1 0.03585606 0.81743635 0.20052549 1.0\n O O97 1 0.08515697 0.66474406 0.72246149 1.0\n O O98 1 0.62786060 0.67736419 0.25606955 1.0\n O O99 1 0.98432904 0.37056740 0.22686355 1.0\n", "composition": {"Ba": 50.0, "O": 50.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1245192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3032, "density": 4.867820772943596, "energy_above_hull": 0.20597685720000047, "formation_energy_per_atom": -2.6176658503, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 2615.1792493265402}, "record_id": "mp-1245192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 13.250576351772422, "alpha": 87.24558396191114, "b": 14.547579549845395, "beta": 94.21227617805006, "c": 13.635228591301605, "gamma": 87.43777089324706, "matrix": [[13.2377074, 0.30815272, -0.49590155], [0.32566654, 14.53969451, 0.35113476], [-0.50007829, 0.33782964, 13.62186667]], "pbc": [true, true, true], "volume": 2615.1792493265402}, "properties": {}, "sites": [{"abc": [0.51192546, 0.59978539, 0.59928404], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.6723605448467636, 9.080903476588405, 8.12010816020964]}, {"abc": [0.98567488, 0.73870766, 0.37871347], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [13.099261636196243, 11.172262739137873, 4.929372630589242]}, {"abc": [0.0552136, 0.98919671, 0.13667853], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9846997856636098, 14.445806253303683, 2.1817775518491547]}, {"abc": [0.1023944, 0.04497274, 0.86820715], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9359416762909059, 0.9787491226803513, 11.791615989835812]}, {"abc": [0.30354541, 0.08069446, 0.08478356], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.002126388073489, 1.295453540337148, 1.032716340658989]}, {"abc": [0.84775311, 0.9667789, 0.40088357], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.336681986753325, 14.453337643583813, 5.379850136491855]}, {"abc": [0.82882456, 0.63779556, 0.67160027], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.843592969881168, 9.755643622239182, 8.961386140383597]}, {"abc": [0.71642115, 0.80202066, 0.16843081], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [9.66073626077411, 11.938803433053815, 2.2206850101664615]}, {"abc": [0.03348661, 0.52369908, 0.84749874], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.19002149170634253, 7.9110538225577836, 11.711797728237771]}, {"abc": [0.0578841, 0.05383743, 0.57233879], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.4975716250590631, 0.993969935646997, 7.786522065600841]}, {"abc": [0.26243474, 0.52447786, 0.06887035], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.610398622828179, 7.729884286159216, 0.992163338372801]}, {"abc": [0.46442227, 0.91573607, 0.52870126], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.18171869575225, 13.636246651650396, 7.293137113596278]}, {"abc": [0.22487554, 0.80711518, 0.52590745], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.9766921096948127, 11.98217128540295, 7.335731230838261]}, {"abc": [0.85951423, 0.26698878, 0.27519621], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.327327544966442, 4.239766383204468, 3.4162006829932565]}, {"abc": [0.65933943, 0.41406671, 0.45817743], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.63386553868667, 6.378366625151537, 6.059657632189981]}, {"abc": [0.43107123, 0.26955666, 0.28661984], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.650848036626985, 4.14893593893824, 3.785179067454828]}, {"abc": [0.144957, 0.3054012, 0.06340058], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.9866520500662397, 4.506527639937643, 0.8989868236430305]}, {"abc": [0.463027, 0.70776538, 0.34798326], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.18589257312676, 10.55093449888933, 4.759086790962703]}, {"abc": [0.15079568, 0.27998748, 0.31964473], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.9275242528930394, 4.225385988844782, 4.37769141897565]}, {"abc": [0.65769041, 0.16190389, 0.43588309], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.541064216747758, 2.7039564167168466, 5.66824172550669]}, {"abc": [0.70883755, 0.43270161, 0.77455098], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [9.136964387617775, 6.771445721190845, 10.351253114913597]}, {"abc": [0.67625519, 0.08896382, 0.10384024], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.929112622743599, 1.5369769523519587, 1.1103801969286395]}, {"abc": [0.51225548, 0.98725252, 0.2923642], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.956398281388014, 14.610972256959458, 4.075176541622815]}, {"abc": [0.17640527, 0.56264571, 0.6049087], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.2159345213974184, 8.439412592888754, 8.35007047844774]}, {"abc": [0.88986372, 0.44244406, 0.06778698], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.889945980356616, 6.730115846961516, 0.6374578943067161]}, {"abc": [0.31090652, 0.94311485, 0.75265328], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.046444925309076, 14.062677083275426, 10.429524010232257]}, {"abc": [0.80233525, 0.90573254, 0.88929288], "label": "Ba", 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-0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.03749168369036, 5.767901693841585, 2.73229382879969]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.18486459\n_cell_length_b 13.95633184\n_cell_length_c 14.32686669\n_cell_angle_alpha 96.54376621\n_cell_angle_beta 94.89241777\n_cell_angle_gamma 86.64033621\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba50 O50'\n_cell_volume 2606.41817415\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.54608110 0.74357483 0.58659359 1.0\n Ba Ba1 1 0.00468047 0.65225284 0.36314166 1.0\n Ba Ba2 1 0.14373817 0.87521416 0.20615116 1.0\n Ba Ba3 1 0.08907614 0.21493285 0.79596431 1.0\n Ba Ba4 1 0.27768412 0.95144185 0.94256417 1.0\n Ba Ba5 1 0.86293246 0.83589031 0.54848687 1.0\n Ba Ba6 1 0.72465475 0.68714105 0.77998793 1.0\n Ba Ba7 1 0.62920431 0.83496629 0.29306233 1.0\n Ba Ba8 1 0.02262438 0.78428461 0.88911726 1.0\n Ba Ba9 1 0.03386550 0.12293990 0.51941125 1.0\n Ba Ba10 1 0.30315179 0.29348655 0.98508010 1.0\n Ba Ba11 1 0.26611250 0.25830574 0.63435125 1.0\n Ba Ba12 1 0.29650823 0.75729856 0.43275126 1.0\n Ba Ba13 1 0.85226350 0.97690501 0.29875292 1.0\n Ba Ba14 1 0.68546472 0.30659453 0.30410034 1.0\n Ba Ba15 1 0.31350175 0.28811774 0.25645699 1.0\n Ba Ba16 1 0.03233075 0.11665677 0.03244956 1.0\n Ba Ba17 1 0.47966856 0.48473386 0.37850370 1.0\n Ba Ba18 1 0.97588067 0.27490034 0.30486130 1.0\n Ba Ba19 1 0.74844650 0.12384695 0.51887867 1.0\n Ba Ba20 1 0.62660245 0.44291159 0.63936950 1.0\n Ba Ba21 1 0.53608421 0.08746867 0.23487420 1.0\n Ba Ba22 1 0.47765923 0.97710592 0.45061027 1.0\n Ba Ba23 1 0.37414615 0.55002865 0.64874333 1.0\n Ba Ba24 1 0.04475684 0.38758278 0.06677644 1.0\n Ba Ba25 1 0.31508923 0.97470449 0.65452989 1.0\n Ba Ba26 1 0.80230973 0.96431727 0.04119729 1.0\n Ba Ba27 1 0.25421268 0.62633072 0.99947467 1.0\n Ba Ba28 1 0.87985619 0.35823136 0.57236361 1.0\n Ba Ba29 1 0.56519570 0.95097747 0.94272067 1.0\n Ba Ba30 1 0.40133093 0.79300259 0.13675475 1.0\n Ba Ba31 1 0.89972849 0.75005282 0.16580510 1.0\n Ba Ba32 1 0.26166262 0.06119038 0.34174060 1.0\n Ba Ba33 1 0.52280583 0.48463649 0.88129805 1.0\n Ba Ba34 1 0.80146430 0.47584484 0.15616972 1.0\n Ba Ba35 1 0.80591254 0.22140912 0.80825100 1.0\n Ba Ba36 1 0.76731366 0.97833642 0.77728901 1.0\n Ba Ba37 1 0.04359023 0.97555964 0.75528121 1.0\n Ba Ba38 1 0.13685886 0.47310022 0.48989102 1.0\n Ba Ba39 1 0.16758640 0.72735932 0.65845999 1.0\n Ba Ba40 1 0.94429816 0.60626642 0.66244811 1.0\n Ba Ba41 1 0.21169785 0.55262177 0.21874614 1.0\n Ba Ba42 1 0.86217828 0.49121004 0.88787631 1.0\n Ba Ba43 1 0.52158545 0.46472438 0.12618739 1.0\n Ba Ba44 1 0.65113262 0.23277038 0.02971247 1.0\n Ba Ba45 1 0.40338497 0.74497497 0.82120849 1.0\n Ba Ba46 1 0.47836582 0.16920892 0.79690010 1.0\n Ba Ba47 1 0.16636514 0.47421166 0.81190527 1.0\n Ba Ba48 1 0.72908068 0.56377677 0.45086254 1.0\n Ba Ba49 1 0.50305662 0.24424632 0.52160986 1.0\n O O50 1 0.76546441 0.84960508 0.88859283 1.0\n O O51 1 0.38222969 0.60050065 0.14312145 1.0\n O O52 1 0.66115879 0.12764049 0.86102801 1.0\n O O53 1 0.52160051 0.79765619 0.42699716 1.0\n O O54 1 0.21470601 0.81309638 0.05827978 1.0\n O O55 1 0.52438067 0.57440677 0.53088120 1.0\n O O56 1 0.90877900 0.06074293 0.87468628 1.0\n O O57 1 0.69153406 0.48507473 0.99391766 1.0\n O O58 1 0.66323213 0.49541868 0.27572165 1.0\n O O59 1 0.15212823 0.65459558 0.48358747 1.0\n O O60 1 0.97750605 0.79562612 0.69702958 1.0\n O O61 1 0.72314584 0.26436230 0.64766157 1.0\n O O62 1 0.18313916 0.84153362 0.82127499 1.0\n O O63 1 0.40611481 0.17193006 0.37030902 1.0\n O O64 1 0.20190923 0.45621967 0.02088940 1.0\n O O65 1 0.42125998 0.37328555 0.62727903 1.0\n O O66 1 0.80447929 0.50620305 0.71748570 1.0\n O O67 1 0.48882809 0.32728051 0.95902273 1.0\n O O68 1 0.44882834 0.83021588 0.98326236 1.0\n O O69 1 0.28634645 0.93898339 0.45687492 1.0\n O O70 1 0.41934093 0.00516512 0.83166554 1.0\n O O71 1 0.75213684 0.86122797 0.16715016 1.0\n O O72 1 0.85999767 0.01394467 0.61720727 1.0\n O O73 1 0.33656823 0.57750258 0.84535779 1.0\n O O74 1 0.35113633 0.77318939 0.62997142 1.0\n O O75 1 0.09368126 0.14429795 0.35938884 1.0\n O O76 1 0.86178500 0.21616853 0.42602323 1.0\n O O77 1 0.50016150 0.31161328 0.20964786 1.0\n O O78 1 0.54957851 0.61968911 0.76302894 1.0\n O O79 1 0.99172966 0.52972489 0.20050230 1.0\n O O80 1 0.14824860 0.07742781 0.66355590 1.0\n O O81 1 0.75080649 0.71292191 0.60376675 1.0\n O O82 1 0.15302425 0.24995175 0.12592809 1.0\n O O83 1 0.42730255 0.11771845 0.61442521 1.0\n O O84 1 0.95341054 0.32961871 0.89537373 1.0\n O O85 1 0.82333214 0.29737670 0.17426289 1.0\n O O86 1 0.28194615 0.44825380 0.35257635 1.0\n O O87 1 0.92443829 0.51193680 0.48402924 1.0\n O O88 1 0.14849355 0.09140806 0.91452549 1.0\n O O89 1 0.63080978 0.07095476 0.08356753 1.0\n O O90 1 0.66496397 0.01009335 0.36537665 1.0\n O O91 1 0.25512011 0.29502384 0.80939009 1.0\n O O92 1 0.00548340 0.60783696 0.85514042 1.0\n O O93 1 0.14593496 0.72338023 0.27317615 1.0\n O O94 1 0.88173820 0.80743011 0.35153712 1.0\n O O95 1 0.06253461 0.29307081 0.60690412 1.0\n O O96 1 0.43681983 0.94290404 0.25509729 1.0\n O O97 1 0.16717975 0.53854025 0.65642669 1.0\n O O98 1 0.63738181 0.38702327 0.46293914 1.0\n O O99 1 0.96656509 0.91802213 0.14332034 1.0\n", "composition": {"Ba": 50.0, "O": 50.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1245276"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7494999999999998, "density": 4.884183206327413, "energy_above_hull": 0.22936751590000082, "formation_energy_per_atom": -2.5942751915999995, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0035074, "volume": 2606.4181741485227}, "record_id": "mp-1245276", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 13.184864585082822, "alpha": 96.54376621069548, "b": 13.956331837181216, "beta": 94.89241777006478, "c": 14.326866685871389, "gamma": 86.64033620678225, "matrix": [[13.16672939, 0.37860368, -0.57840345], [0.38368183, 13.92851163, -0.79281169], [-0.57248986, -0.80667128, 14.29267805]], "pbc": [true, true, true], "volume": 2606.4181741485227}, "properties": {}, "sites": [{"abc": [0.5460811, 0.74357483, 0.58659359], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.13957933799387, 10.090450779383625, 7.478623318230142]}, {"abc": [0.00468047, 0.65225284, 0.36314166], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.1039891270883429, 8.793747363113132, 4.6704459565392415]}, {"abc": [0.14373817, 0.87521416, 0.20615116], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.110345909227292, 12.07855418630846, 2.169433488787821]}, {"abc": [0.08907614, 0.21493285, 0.79596431], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.7996257633039734, 2.385337706516224, 11.154538399386695]}, {"abc": [0.27768412, 0.95144185, 0.94256417], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.481634184362556, 12.596961657207238, 12.556838549222027]}, {"abc": [0.86293246, 0.83589031, 0.54848687], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.368710935068929, 11.526968703700664, 6.677519526255492]}, {"abc": [0.72465475, 0.68714105, 0.77998793], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [9.358441349112836, 9.21601519957724, 10.184200101798174]}, {"abc": [0.62920431, 0.83496629, 0.29306233], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.437149062654209, 11.63165178329993, 3.1627405521460563]}, {"abc": [0.02262438, 0.78428461, 0.88911726], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.08979422778118096, 10.215257626946439, 12.072990719336941]}, {"abc": [0.0338655, 0.1229399, 0.51941125], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.19571000617413703, 1.3061972919821772, 7.306721659874656]}, {"abc": [0.30315179, 0.29348655, 0.9850801], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.5401746710707087, 3.4079693830466367, 13.67140911385436]}, {"abc": [0.2661125, 0.25830574, 0.63435125], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.2397788355157537, 3.1868527406726566, 8.707869988510836]}, {"abc": [0.29650823, 0.75729856, 0.43275126], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.9468596154228206, 10.311212894544724, 5.413277900538284]}, {"abc": [0.8522635, 0.97690501, 0.29875292], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.425310558101843, 13.688507490239807, 3.0025254414007634]}, {"abc": [0.68546472, 0.30659453, 0.30410034], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.96886886389796, 4.284615931785318, 3.7068613681401974]}, {"abc": [0.31350175, 0.28811774, 0.25645699], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.0915192209789755, 3.924867720247509, 3.2557035855926513]}, {"abc": [0.03233075, 0.11665677, 0.03244956], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.45187227515976996, 1.6109195904897584, 0.3526040456294292]}, {"abc": [0.47966856, 0.48473386, 0.3785037], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.284960170656261, 6.627897424297357, 4.7480869041264295]}, {"abc": [0.97588067, 0.27490034, 0.3048613], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [12.780100961384296, 3.952501740590356, 3.574887461351179]}, {"abc": [0.7484465, 0.12384695, 0.51887867], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [9.605057575663267, 1.5898037617045508, 6.885074429850922]}, {"abc": [0.62660245, 0.44291159, 0.6393695], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [8.054209468097145, 5.890572212885847, 8.424727913442537]}, {"abc": [0.53608421, 0.08746867, 0.2348742], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.957572764819586, 1.2318055704985487, 2.9775621822120333]}, {"abc": [0.47765923, 0.97710592, 0.45061027], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.4061377991483415, 13.426980349443769, 5.389486772833024]}, {"abc": [0.37414615, 0.55002865, 0.64874333], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.765918130177144, 7.279410945203469, 8.61980298525577]}, {"abc": [0.04475684, 0.38758278, 0.06677644], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.6997808361515165, 5.361529726818259, 0.6212464887513459]}, {"abc": [0.31508923, 0.97470449, 0.65452989], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.147959302453972, 13.167486302620027, 8.399979180214581]}, {"abc": [0.80230973, 0.96431727, 0.04119729], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.91020108594369, 13.702029055825824, -0.6397611178229704]}, {"abc": [0.25421268, 0.62633072, 0.99947467], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.015272167999637, 8.013853062520457, 13.64156986967213]}, {"abc": [0.87985619, 0.35823136, 0.57236361], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [11.394602856656618, 4.861037169491375, 7.387686939533307]}, {"abc": [0.5651957, 0.95097747, 0.94272067], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.266953585882587, 12.699220233151793, 12.393145829442505]}, {"abc": [0.40133093, 0.79300259, 0.13675475], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.510185728391137, 11.08697503520236, 1.093758695502252]}, {"abc": [0.89972849, 0.75005282, 0.1658051], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [12.039341452391296, 10.654009731551612, 1.2547422068552985]}, {"abc": [0.26166262, 0.06119038, 0.3417406], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.2730755177448816, 0.675685023094593, 4.684529361690249]}, {"abc": [0.52280583, 0.48463649, 0.88129805], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.565054905229548, 6.237283372395828, 11.909491124318121]}, {"abc": [0.8014643, 0.47584484, 0.15616972], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.645830991713996, 6.805270093454471, 1.3912584611686314]}, {"abc": [0.80591254, 0.22140912, 0.808251], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.233467480692982, 2.737028087578932, 10.910392994447674]}, {"abc": [0.76731366, 0.97833642, 0.77728901], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [10.033391149937279, 13.290261258786199, 9.890088153028353]}, {"abc": [0.04359023, 0.97555964, 0.75528121], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.5158544362336702, 12.995333552558009, 9.996343345441955]}, {"abc": [0.13685886, 0.47310022, 0.48989102], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.7030458909718407, 6.2462161682982575, 6.547615606701472]}, {"abc": [0.1675864, 0.72735932, 0.65845999], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.10867766571875, 9.663320812604756, 8.737565122216688]}, {"abc": [0.94429816, 0.60626642, 0.66244811], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": 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-0.1799158139451158]}, {"abc": [0.42125998, 0.37328555, 0.62727903], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.330728158367733, 4.852794725103415, 8.42589384977928]}, {"abc": [0.80447929, 0.50620305, 0.7174857], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.375828735919912, 6.776458780743562, 9.38815482323568]}, {"abc": [0.48882809, 0.32728051, 0.95902273], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.012807975826181, 3.969986410410508, 13.164791454572004]}, {"abc": [0.44882834, 0.83021588, 0.98326236], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.665232312656704, 10.940430094685954, 13.135643634961788]}, {"abc": [0.28634645, 0.93898339, 0.45687492], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.868960825363658, 12.818505011200463, 5.619905357796425]}, {"abc": [0.41934093, 0.00516512, 0.83166554], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.047210221593278, -0.44017425242072317, 11.640084600344936]}, {"abc": [0.75213684, 0.86122797, 0.16715016], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.137927988409135, 12.145550338194456, 1.2711932773869206]}, {"abc": [0.85999767, 0.01394467, 0.61720727], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.975362009831587, 0.02194340240873216, 8.31306368352027]}, {"abc": [0.33656823, 0.57750258, 0.84535779], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.169121289558392, 7.489251521816821, 11.429903707707956]}, {"abc": [0.35113633, 0.77318939, 0.62997142], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.559323506159721, 10.394139065792482, 8.187886635093022]}, {"abc": [0.09368126, 0.14429795, 0.35938884], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0830938341583176, 1.75541508896268, 4.968042319295579]}, {"abc": [0.861785, 0.21616853, 0.42602323], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.185935845240513, 2.9935201522599693, 5.419172513458735]}, {"abc": [0.5001615, 0.31161328, 0.20964786], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.585030201298489, 4.360555271461305, 2.4600835785510546]}, {"abc": [0.54957851, 0.61968911, 0.76302894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.037088640448732, 8.223905890247423, 10.096552105449211]}, {"abc": [0.99172966, 0.52972489, 0.2005023], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", 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{"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.285084158439199, 1.1597095775603108, 0.773287485488831]}, {"abc": [0.66496397, 0.01009335, 0.36537665], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.550098854883139, 0.09760429903245804, 4.829591245192575]}, {"abc": [0.25512011, 0.29502384, 0.80939009], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.008925117832373, 3.5529206591356486, 11.186891272261455]}, {"abc": [0.0054834, 0.60783696, 0.85514042], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.18414477823457842, 7.7785229847416195, 11.737174845621988]}, {"abc": [0.14593496, 0.72338023, 0.27317615], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.042643401423857, 9.910498104777755, 3.2465051758900065]}, {"abc": [0.8817382, 0.80743011, 0.35153712], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.718153097813998, 11.29655410630584, 3.874266431841439]}, {"abc": [0.06253461, 0.29307081, 0.60690412], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.588375777387347, 3.616143895654212, 8.405764996044393]}, {"abc": [0.43681983, 0.94290404, 0.25509729], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.967223029538918, 13.092851824800128, 2.645819995236843]}, {"abc": [0.16717975, 0.53854025, 0.65642669], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.032041012528146, 7.034838445671124, 8.858436993691495]}, {"abc": [0.63738181, 0.38702327, 0.46293914], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.27569964341746, 5.258533507480791, 5.9411396741346065]}, {"abc": [0.96656509, 0.91802213, 0.14332034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.996679947288142, 13.037014612218067, 0.7615482185882767]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.35922313\n_cell_length_b 13.08705464\n_cell_length_c 13.93636422\n_cell_angle_alpha 93.11453972\n_cell_angle_beta 91.53750612\n_cell_angle_gamma 92.73351364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba50 O50'\n_cell_volume 2610.93999837\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.51332245 0.36056775 0.75062716 1.0\n Ba Ba1 1 0.12252408 0.67459020 0.64931148 1.0\n Ba Ba2 1 0.78481563 0.11707249 0.16550636 1.0\n Ba Ba3 1 0.24717608 0.67407320 0.17011233 1.0\n Ba Ba4 1 0.22691355 0.97944945 0.21908373 1.0\n Ba Ba5 1 0.71323587 0.06313995 0.72586136 1.0\n Ba Ba6 1 0.46000039 0.64481762 0.53541429 1.0\n Ba Ba7 1 0.02408480 0.98945961 0.08597832 1.0\n Ba Ba8 1 0.94098196 0.48463301 0.70987914 1.0\n Ba Ba9 1 0.04838303 0.97804284 0.75189007 1.0\n Ba Ba10 1 0.77103925 0.77618680 0.20833588 1.0\n Ba Ba11 1 0.30276312 0.16965608 0.44421607 1.0\n Ba Ba12 1 0.56120242 0.85329081 0.76777601 1.0\n Ba Ba13 1 0.12104422 0.48856354 0.91441900 1.0\n Ba Ba14 1 0.71384684 0.32760222 0.62571325 1.0\n Ba Ba15 1 0.48456922 0.11909674 0.23047287 1.0\n Ba Ba16 1 0.22920532 0.15777905 0.99452160 1.0\n Ba Ba17 1 0.95344773 0.96987744 0.37106933 1.0\n Ba Ba18 1 0.01622108 0.25743639 0.20883881 1.0\n Ba Ba19 1 0.68808225 0.89719221 0.49554679 1.0\n Ba Ba20 1 0.68009697 0.61072679 0.68106495 1.0\n Ba Ba21 1 0.82380813 0.98504455 0.93985989 1.0\n Ba Ba22 1 0.59005892 0.89907283 0.05230211 1.0\n Ba Ba23 1 0.25642254 0.36493164 0.19784663 1.0\n Ba Ba24 1 0.86501415 0.76961069 0.76515501 1.0\n Ba Ba25 1 0.48437872 0.05911682 0.57041708 1.0\n Ba Ba26 1 0.28452412 0.02789793 0.74289414 1.0\n Ba Ba27 1 0.99537589 0.58142595 0.25978711 1.0\n Ba Ba28 1 0.91065879 0.13121527 0.59406786 1.0\n Ba Ba29 1 0.35287853 0.89678573 0.99513533 1.0\n Ba Ba30 1 0.52142413 0.60681595 0.19765550 1.0\n Ba Ba31 1 0.22672702 0.57075764 0.41666389 1.0\n Ba Ba32 1 0.78517823 0.25215896 0.39672235 1.0\n Ba Ba33 1 0.35989217 0.45658468 0.96724358 1.0\n Ba Ba34 1 0.60861392 0.61753921 0.92174278 1.0\n Ba Ba35 1 0.74589871 0.44916460 0.18765334 1.0\n Ba Ba36 1 0.92987189 0.75739001 0.51323227 1.0\n Ba Ba37 1 0.30135793 0.84829517 0.50655870 1.0\n Ba Ba38 1 0.00615406 0.43270976 0.46325838 1.0\n Ba Ba39 1 0.11394097 0.78606379 0.91956019 1.0\n Ba Ba40 1 0.74815225 0.55836493 0.43305681 1.0\n Ba Ba41 1 0.52454760 0.33812715 0.11388523 1.0\n Ba Ba42 1 0.73732592 0.35102883 0.90116938 1.0\n Ba Ba43 1 0.49523039 0.38111392 0.41982217 1.0\n Ba Ba44 1 0.90610332 0.60800528 0.97664080 1.0\n Ba Ba45 1 0.35315444 0.69762236 0.78415660 1.0\n Ba Ba46 1 0.98428434 0.22753782 0.89357900 1.0\n Ba Ba47 1 0.27308496 0.44141942 0.64513567 1.0\n Ba Ba48 1 0.44932714 0.84829278 0.30819019 1.0\n Ba Ba49 1 0.52427076 0.12567768 0.89615351 1.0\n O O50 1 0.46115070 0.01768735 0.74801941 1.0\n O O51 1 0.49129192 0.85324407 0.50336341 1.0\n O O52 1 0.50757019 0.65035265 0.71261801 1.0\n O O53 1 0.71585317 0.85085130 0.66530873 1.0\n O O54 1 0.15031897 0.15787116 0.16223719 1.0\n O O55 1 0.31530254 0.72157422 0.35480270 1.0\n O O56 1 0.29924999 0.03769610 0.56850796 1.0\n O O57 1 0.29360269 0.66850479 0.59972749 1.0\n O O58 1 0.37576443 0.02799787 0.34727109 1.0\n O O59 1 0.44331867 0.24105011 0.53883719 1.0\n O O60 1 0.61040102 0.50418799 0.06628070 1.0\n O O61 1 0.90232794 0.14806655 0.31521604 1.0\n O O62 1 0.34164786 0.83317796 0.15339676 1.0\n O O63 1 0.20674106 0.84714328 0.76598506 1.0\n O O64 1 0.10191922 0.63040209 0.03769327 1.0\n O O65 1 0.27986504 0.52561674 0.81888251 1.0\n O O66 1 0.76716800 0.68691527 0.88040606 1.0\n O O67 1 0.01693215 0.64710122 0.80056296 1.0\n O O68 1 0.49430261 0.77625366 0.92502286 1.0\n O O69 1 0.05936331 0.91763361 0.24728713 1.0\n O O70 1 0.45374085 0.05272451 0.05356461 1.0\n O O71 1 0.47519824 0.31926052 0.92067745 1.0\n O O72 1 0.65377930 0.99194366 0.89040885 1.0\n O O73 1 0.21395776 0.35478483 0.01069753 1.0\n O O74 1 0.04932114 0.63435216 0.44798259 1.0\n O O75 1 0.65320495 0.23888439 0.19412876 1.0\n O O76 1 0.91618899 0.41479978 0.88706093 1.0\n O O77 1 0.41043252 0.28252555 0.25505735 1.0\n O O78 1 0.35570291 0.52584866 0.14468202 1.0\n O O79 1 0.66829191 0.46166215 0.78895376 1.0\n O O80 1 0.87641039 0.32103154 0.55392770 1.0\n O O81 1 0.64150380 0.23408950 0.77375876 1.0\n O O82 1 0.88094960 0.11761247 0.77382388 1.0\n O O83 1 0.91470627 0.15446301 0.04723959 1.0\n O O84 1 0.85164769 0.61652611 0.61329687 1.0\n O O85 1 0.98276173 0.95093026 0.56610652 1.0\n O O86 1 0.35980604 0.47398448 0.48563920 1.0\n O O87 1 0.13520958 0.13134472 0.83400197 1.0\n O O88 1 0.77338965 0.93358431 0.10470650 1.0\n O O89 1 0.59430527 0.79156324 0.20591427 1.0\n O O90 1 0.81505832 0.81225168 0.38962172 1.0\n O O91 1 0.86100446 0.44589213 0.33986333 1.0\n O O92 1 0.63491532 0.46764230 0.54357612 1.0\n O O93 1 0.18661919 0.95559759 0.02806091 1.0\n O O94 1 0.96916495 0.88844305 0.89221586 1.0\n O O95 1 0.73389307 0.10577068 0.53551458 1.0\n O O96 1 0.85433046 0.60496556 0.15120046 1.0\n O O97 1 0.10708532 0.47456291 0.62337006 1.0\n O O98 1 0.62305848 0.50531750 0.30505466 1.0\n O O99 1 0.10698713 0.42613923 0.29626034 1.0\n", "composition": {"Ba": 50.0, "O": 50.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1245298"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7653999999999999, "density": 4.875724406832709, "energy_above_hull": 0.1988665489999999, "formation_energy_per_atom": -2.6247761585, "is_stable": false, "ordering": "NM", "theoretical": true, 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[0.61040102, 0.50418799, 0.0662807], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.588871088825028, 6.361145299019585, 0.6071038136150844]}, {"abc": [0.90232794, 0.14806655, 0.31521604], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.84667531611442, 1.51488956950924, 4.150150788000534]}, {"abc": [0.34164786, 0.83317796, 0.15339676], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.610561273253354, 10.724259180260956, 1.7509774072932853]}, {"abc": [0.20674106, 0.84714328, 0.76598506], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5571081148750023, 10.733544555005164, 10.307005435615968]}, {"abc": [0.10191922, 0.63040209, 0.03769327], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.255369377699152, 8.195846918381568, 0.26516323984406737]}, {"abc": [0.27986504, 0.52561674, 0.81888251], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.699306666336049, 6.484764459523678, 11.150839226107546]}, {"abc": [0.767168, 0.68691527, 0.88040606], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.631261949877626, 8.40550491338085, 11.846911960864398]}, {"abc": [0.01693215, 0.64710122, 0.80056296], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.1100443686852847, 8.16997162851876, 10.903430726773253]}, {"abc": [0.49430261, 0.77625366, 0.92502286], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.678004872760939, 9.651162954181403, 12.490465470990923]}, {"abc": [0.05936331, 0.91763361, 0.24728713], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5146015142314025, 11.891629271145703, 3.0847195837282766]}, {"abc": [0.45374085, 0.05272451, 0.05356461], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.4862306841561015, 0.5151710525412444, 0.6332463329590552]}, {"abc": [0.47519824, 0.31926052, 0.92067745], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.550018888098756, 3.6828385542529314, 12.607135856637301]}, {"abc": [0.6537793, 0.99194366, 0.89040885], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.904804922289168, 12.429759520597315, 11.89381676931409]}, {"abc": [0.21395776, 0.35478483, 0.01069753], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9562102665917633, 4.562771830519147, -0.029338708805863395]}, {"abc": [0.04932114, 0.63435216, 0.44798259], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.423721419890101, 8.1184911892905, 5.989993667807782]}, {"abc": [0.65320495, 0.23888439, 0.19412876], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.264196159779774, 2.831145555045723, 2.479931648338404]}, {"abc": [0.91618899, 0.41479978, 0.88706093], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.855637799581547, 4.793522697313993, 12.012277967071793]}, {"abc": [0.41043252, 0.28252555, 0.25505735], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.754428541896617, 3.4630552507194015, 3.3618813147858964]}, {"abc": [0.35570291, 0.52584866, 0.14468202], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.911709408864916, 6.703418723011676, 1.7432359727512874]}, {"abc": [0.66829191, 0.46166215, 0.78895376], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.300519439976886, 5.526290217889408, 10.67860101057856]}, {"abc": [0.87641039, 0.32103154, 0.5539277], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.37574140860298, 3.7002081678937, 7.415255402261761]}, {"abc": [0.6415038, 0.2340895, 0.77375876], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.991226901027673, 2.564770063047641, 10.558708811309453]}, {"abc": [0.8809496, 0.11761247, 0.77382388], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.465213271944954, 0.9596201748640414, 10.554735453772414]}, {"abc": [0.91470627, 0.15446301, 0.04723959], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.07157057250468, 1.6903187408260738, 0.4121315473787748]}, {"abc": [0.85164769, 0.61652611, 0.61329687], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.915354593963743, 7.551790567978593, 8.135321753843385]}, {"abc": [0.98276173, 0.95093026, 0.56610652], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.699578008227737, 11.89709799509832, 7.324271431988995]}, {"abc": [0.35980604, 0.47398448, 0.4856392], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.924439133698521, 5.901593578521893, 6.51178178268826]}, {"abc": [0.13520958, 0.13134472, 0.83400197], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7456611422777646, 1.3726444479849649, 11.540600184178654]}, {"abc": [0.77338965, 0.93358431, 0.1047065], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.784645251844344, 11.907156842330213, 0.9461830747209834]}, {"abc": [0.59430527, 0.79156324, 0.20591427], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.240717654687113, 10.074824956845307, 2.4466005208371997]}, {"abc": [0.81505832, 0.81225168, 0.38962172], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.368987665518173, 10.204078554010707, 4.9526811463246005]}, {"abc": [0.86100446, 0.44589213, 0.33986333], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.15422053708404, 5.415059192295062, 4.389030828462858]}, {"abc": [0.63491532, 0.4676423, 0.54357612], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.864641425724272, 5.703823758075906, 7.264925881505715]}, {"abc": [0.18661919, 0.95559759, 0.02806091], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3694067471915026, 12.4231410301231, -0.00968437307242781]}, {"abc": [0.96916495, 0.88844305, 0.89221586], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.46435854041405, 10.967720196569495, 11.893632637572361]}, {"abc": [0.73389307, 0.10577068, 0.53551458], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.401981122101931, 0.9404232839636364, 7.26957054983792]}, {"abc": [0.85433046, 0.60496556, 0.15120046], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.042478191044193, 7.565248392677889, 1.7019008998932046]}, {"abc": [0.10708532, 0.47456291, 0.62337006], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2714642762539867, 5.94622723200066, 8.481996091776296]}, {"abc": [0.62305848, 0.5053175, 0.30505466], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.726304371767766, 6.286040364244362, 3.9303342417835405]}, {"abc": [0.10698713, 0.42613923, 0.29626034], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.345590553630863, 5.43018826697902, 3.9435615468767664]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.95845330\n_cell_length_b 13.95223703\n_cell_length_c 13.63624913\n_cell_angle_alpha 93.75773011\n_cell_angle_beta 88.73315650\n_cell_angle_gamma 93.28295511\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba50 O50'\n_cell_volume 2645.17452060\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.50486878 0.26822500 0.77614147 1.0\n Ba Ba1 1 0.96778128 0.82869611 0.60181749 1.0\n Ba Ba2 1 0.88590931 0.18493344 0.07791150 1.0\n Ba Ba3 1 0.12979368 0.83914622 0.02799377 1.0\n Ba Ba4 1 0.13916603 0.08816496 0.09964126 1.0\n Ba Ba5 1 0.75192702 0.95171543 0.51434960 1.0\n Ba Ba6 1 0.74787605 0.60721117 0.45282464 1.0\n Ba Ba7 1 0.89111720 0.88040859 0.14929772 1.0\n Ba Ba8 1 0.93655462 0.51720649 0.63231205 1.0\n Ba Ba9 1 0.93535212 0.99852345 0.84705591 1.0\n Ba Ba10 1 0.71704933 0.66214330 0.14827333 1.0\n Ba Ba11 1 0.24496481 0.14078144 0.55866305 1.0\n Ba Ba12 1 0.43857188 0.89868328 0.74244646 1.0\n Ba Ba13 1 0.17456679 0.53871787 0.99250894 1.0\n Ba Ba14 1 0.77310383 0.26904137 0.57839132 1.0\n Ba Ba15 1 0.44667777 0.17447997 0.24701310 1.0\n Ba Ba16 1 0.32212758 0.28658421 0.01219483 1.0\n Ba Ba17 1 0.20847082 0.86935542 0.30809130 1.0\n Ba Ba18 1 0.08285972 0.35255481 0.16124699 1.0\n Ba Ba19 1 0.69112435 0.10926768 0.31069198 1.0\n Ba Ba20 1 0.70655513 0.53036432 0.82938683 1.0\n Ba Ba21 1 0.68535616 0.00369835 0.03938202 1.0\n Ba Ba22 1 0.54074788 0.88334769 0.22841882 1.0\n Ba Ba23 1 0.22240276 0.56169659 0.39878071 1.0\n Ba Ba24 1 0.92496065 0.69964954 0.89866005 1.0\n Ba Ba25 1 0.46504864 0.02860943 0.49909904 1.0\n Ba Ba26 1 0.19807160 0.05198943 0.79700682 1.0\n Ba Ba27 1 0.98979708 0.38761907 0.40966715 1.0\n Ba Ba28 1 0.99129668 0.14353289 0.60690768 1.0\n Ba Ba29 1 0.41087274 0.00291254 0.00481630 1.0\n Ba Ba30 1 0.34387451 0.70450941 0.14426003 1.0\n Ba Ba31 1 0.01042753 0.68524384 0.33733416 1.0\n Ba Ba32 1 0.98569223 0.08168166 0.33284573 1.0\n Ba Ba33 1 0.45582706 0.51402044 0.95198422 1.0\n Ba Ba34 1 0.54851037 0.76059432 0.97371281 1.0\n Ba Ba35 1 0.58978986 0.29118291 0.04496946 1.0\n Ba Ba36 1 0.72005235 0.76201635 0.68513207 1.0\n Ba Ba37 1 0.24409205 0.84705825 0.56875358 1.0\n Ba Ba38 1 0.24079853 0.27828823 0.34508330 1.0\n Ba Ba39 1 0.26177159 0.73345920 0.83309872 1.0\n Ba Ba40 1 0.74760011 0.38229466 0.28317028 1.0\n Ba Ba41 1 0.49505568 0.50086434 0.24689272 1.0\n Ba Ba42 1 0.77479602 0.27400129 0.85424240 1.0\n Ba Ba43 1 0.48390158 0.34947770 0.47435973 1.0\n Ba Ba44 1 0.88417503 0.47900580 0.07578392 1.0\n Ba Ba45 1 0.47683248 0.59145968 0.67099105 1.0\n Ba Ba46 1 0.05625547 0.28800493 0.84527305 1.0\n Ba Ba47 1 0.26766807 0.40047587 0.71139405 1.0\n Ba Ba48 1 0.52042064 0.78936279 0.48709431 1.0\n Ba Ba49 1 0.67185217 0.02685285 0.76945403 1.0\n O O50 1 0.54852969 0.92973566 0.89969726 1.0\n O O51 1 0.32966012 0.00705680 0.64818224 1.0\n O O52 1 0.36414761 0.87815451 0.43499411 1.0\n O O53 1 0.60523935 0.65316279 0.56105990 1.0\n O O54 1 0.03297528 0.41176313 0.99040912 1.0\n O O55 1 0.57935012 0.90920013 0.62242247 1.0\n O O56 1 0.06114348 0.99610364 0.68611561 1.0\n O O57 1 0.18827986 0.68656096 0.26112595 1.0\n O O58 1 0.60647472 0.96023868 0.39480387 1.0\n O O59 1 0.38801147 0.18653002 0.43850519 1.0\n O O60 1 0.78768189 0.59463438 0.97752968 1.0\n O O61 1 0.81580229 0.78266174 0.50835278 1.0\n O O62 1 0.07933952 0.94136919 0.19578568 1.0\n O O63 1 0.26073968 0.91326199 0.89937239 1.0\n O O64 1 0.33940431 0.65522413 0.96379722 1.0\n O O65 1 0.28606379 0.42613558 0.89108822 1.0\n O O66 1 0.57389884 0.63806721 0.82600838 1.0\n O O67 1 0.86727919 0.66272928 0.72006817 1.0\n O O68 1 0.36303304 0.73638170 0.66144153 1.0\n O O69 1 0.09554027 0.82792398 0.45401041 1.0\n O O70 1 0.45138984 0.18701786 0.94459064 1.0\n O O71 1 0.79189902 0.10583263 0.91078903 1.0\n O O72 1 0.55986911 0.05567177 0.16838302 1.0\n O O73 1 0.45181894 0.39600211 0.09214650 1.0\n O O74 1 0.04546627 0.55432990 0.49050942 1.0\n O O75 1 0.93090527 0.41122608 0.24249557 1.0\n O O76 1 0.77423305 0.32506767 0.06876573 1.0\n O O77 1 0.02913511 0.18664638 0.19925803 1.0\n O O78 1 0.51241205 0.64849149 0.13626697 1.0\n O O79 1 0.60913772 0.38131417 0.88463323 1.0\n O O80 1 0.09930238 0.18150455 0.45551095 1.0\n O O81 1 0.66178191 0.20075068 0.71439382 1.0\n O O82 1 0.90820256 0.29265835 0.71287764 1.0\n O O83 1 0.06495442 0.13546706 0.93138896 1.0\n O O84 1 0.81666864 0.43867239 0.50554746 1.0\n O O85 1 0.81406235 0.93319968 0.70118733 1.0\n O O86 1 0.37036675 0.44277440 0.39032642 1.0\n O O87 1 0.19001476 0.23575359 0.71269629 1.0\n O O88 1 0.81441335 0.05747096 0.18567475 1.0\n O O89 1 0.38295909 0.87648331 0.13396708 1.0\n O O90 1 0.88919895 0.71167906 0.20741212 1.0\n O O91 1 0.14783603 0.41947781 0.32023328 1.0\n O O92 1 0.43597862 0.39536946 0.65979747 1.0\n O O93 1 0.96500375 0.87188075 0.97130724 1.0\n O O94 1 0.67943497 0.83625646 0.09962779 1.0\n O O95 1 0.84315218 0.12339888 0.47532808 1.0\n O O96 1 0.67321208 0.53812391 0.28909801 1.0\n O O97 1 0.10493344 0.67453630 0.91727720 1.0\n O O98 1 0.59376152 0.27505562 0.30907968 1.0\n O O99 1 0.27547174 0.20147666 0.17054531 1.0\n", "composition": {"Ba": 50.0, "O": 50.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1245311"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4809999999999999, "density": 4.812621539986271, "energy_above_hull": 0.17145240520000016, "formation_energy_per_atom": -2.6521903023000006, "is_stable": false, "ordering": "NM", "theoretical": true, 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"occu": 1.0}], "xyz": [8.469027104807864, 4.693098857968999, 11.971188785951817]}, {"abc": [0.09930238, 0.18150455, 0.45551095], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.376184412411126, 2.2926871647493385, 6.138658741684827]}, {"abc": [0.66178191, 0.20075068, 0.71439382], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.252956039712002, 2.2302144645249316, 9.742874671202834]}, {"abc": [0.90820256, 0.29265835, 0.71287764], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.65340908171979, 3.4165343790429046, 9.716754534893902]}, {"abc": [0.06495442, 0.13546706, 0.93138896], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9832727033500802, 1.4566228269712491, 12.640364013822728]}, {"abc": [0.81666864, 0.43867239, 0.50554746], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.287360492445277, 5.577671503176249, 6.809521032496921]}, {"abc": [0.81406235, 0.93319968, 0.70118733], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.07721972983066, 12.386299595699366, 9.245772261141168]}, {"abc": [0.37036675, 0.4427744, 0.39032642], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.042408992964919, 5.857913489336587, 5.169910462029333]}, {"abc": [0.19001476, 0.23575359, 0.71269629], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.656228545390055, 2.9014890284921386, 9.632226569215431]}, {"abc": [0.81441335, 0.05747096, 0.18567475], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.365847393566963, 0.40473715654811915, 2.6268012120518893]}, {"abc": [0.38295909, 0.87648331, 0.13396708], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.004943732237094, 12.010183285107862, 1.4766162373215816]}, {"abc": [0.88919895, 0.71167906, 0.20741212], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.14573125980879, 9.485010597814046, 2.63055850461926]}, {"abc": [0.14783603, 0.41947781, 0.32023328], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9371454443153344, 5.649932871218141, 4.191849532159631]}, {"abc": [0.43597862, 0.39536946, 0.65979747], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.015418591109105, 5.054162569889749, 8.874326931745625]}, {"abc": [0.96500375, 0.87188075, 0.97130724], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.2465325377801, 11.35528947114781, 12.978381651254356]}, {"abc": [0.67943497, 0.83625646, 0.09962779], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.15297403829189, 11.349684275716687, 1.0720840525061752]}, {"abc": [0.84315218, 0.12339888, 0.47532808], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.781069465863023, 1.1861500874862707, 6.548075711513537]}, {"abc": [0.67321208, 0.53812391, 0.28909801], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.21455596528488, 7.113875895825063, 3.7917842391884746]}, {"abc": [0.10493344, 0.6745363, 0.9172772], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3193629364069075, 8.961146842351143, 12.203758799917917]}, {"abc": [0.59376152, 0.27505562, 0.30907968], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.216094028101729, 3.469124786247025, 4.174262149257227]}, {"abc": [0.27547174, 0.20147666, 0.17054531], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7855517162235928, 2.627220566701835, 2.2723330418278165]}], "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_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57474409\n_cell_length_b 4.57474409\n_cell_length_c 5.61168345\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001629\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 101.70851986\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 Ba Ba0 1 0.33333300 0.66666700 0.93716390 1.0\n Ba Ba1 1 0.66666700 0.33333300 0.43716390 1.0\n O O2 1 0.33333300 0.66666700 0.43783610 1.0\n O O3 1 0.66666700 0.33333300 0.93783610 1.0\n", "composition": {"Ba": 2.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO", "identifiers": {"materials_project_id": "mp-1950989"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.5282, "density": 5.006551621395645, "energy_above_hull": 0.04343597749999972, "formation_energy_per_atom": -2.7802067300000006, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 101.70851985578085}, "record_id": "mp-1950989", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.574744086574373, "alpha": 90.0, "b": 4.574744086574373, "beta": 90.0, "c": 5.61168345, "gamma": 120.00001629239934, "matrix": [[2.28737148, -3.96184492, 0.0], [2.28737148, 3.96184492, -0.0], [-0.0, 0.0, 5.61168345]], "pbc": [true, true, true], "volume": 101.70851985578085}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.9371639], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.28737148, 1.32061761456328, 5.259067147567455]}, {"abc": [0.666667, 0.333333, 0.4371639], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.28737148, -1.32061761456328, 2.453225422567455]}, {"abc": [0.333333, 0.666667, 0.4378361], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.28737148, 1.32061761456328, 2.456997596182545]}, {"abc": [0.666667, 0.333333, 0.9378361], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.28737148, -1.32061761456328, 5.262839321182545]}], "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_BaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71081600\n_cell_length_b 5.71081600\n_cell_length_c 10.25408600\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 BaO10\n_chemical_formula_sum 'Ba2 O20'\n_cell_volume 334.42080714\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 Ba Ba0 1 0.00000000 0.00000000 0.25000000 1.0\n Ba Ba1 1 0.00000000 0.00000000 0.75000000 1.0\n O O2 1 0.50000000 0.50000000 0.55938200 1.0\n O O3 1 0.50000000 0.50000000 0.05938200 1.0\n O O4 1 0.50000000 0.50000000 0.44061800 1.0\n O O5 1 0.50000000 0.50000000 0.94061800 1.0\n O O6 1 0.06841300 0.41066100 0.39865000 1.0\n O O7 1 0.93158700 0.58933900 0.39865000 1.0\n O O8 1 0.58933900 0.06841300 0.39865000 1.0\n O O9 1 0.41066100 0.93158700 0.39865000 1.0\n O O10 1 0.93158700 0.41066100 0.89865000 1.0\n O O11 1 0.06841300 0.58933900 0.89865000 1.0\n O O12 1 0.41066100 0.06841300 0.89865000 1.0\n O O13 1 0.58933900 0.93158700 0.89865000 1.0\n O O14 1 0.93158700 0.58933900 0.60135000 1.0\n O O15 1 0.06841300 0.41066100 0.60135000 1.0\n O O16 1 0.41066100 0.93158700 0.60135000 1.0\n O O17 1 0.58933900 0.06841300 0.60135000 1.0\n O O18 1 0.06841300 0.58933900 0.10135000 1.0\n O O19 1 0.93158700 0.41066100 0.10135000 1.0\n O O20 1 0.58933900 0.93158700 0.10135000 1.0\n O O21 1 0.41066100 0.06841300 0.10135000 1.0\n", "composition": {"Ba": 2.0, "O": 20.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO10", "identifiers": {"materials_project_id": "mp-1182404"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.16750510971305388, "density": 2.952646043394342, "energy_above_hull": 0.04119181363636315, "formation_energy_per_atom": -0.5603779627272729, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003016, "volume": 334.4208071366346}, "record_id": "mp-1182404", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.710816, "alpha": 90.0, "b": 5.710816, "beta": 90.0, "c": 10.254086, "gamma": 90.0, "matrix": [[5.710816, 0.0, 0.0], [0.0, 5.710816, 0.0], [0.0, 0.0, 10.254086]], "pbc": [true, true, true], "volume": 334.4208071366346}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.25], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 2.5635215]}, {"abc": [0.0, 0.0, 0.75], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 7.690564499999999]}, {"abc": [0.5, 0.5, 0.559382], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855408, 2.855408, 5.735951134852]}, {"abc": [0.5, 0.5, 0.059382], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855408, 2.855408, 0.6089081348519999]}, {"abc": [0.5, 0.5, 0.440618], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855408, 2.855408, 4.518134865147999]}, {"abc": [0.5, 0.5, 0.940618], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855408, 2.855408, 9.645177865147998]}, {"abc": [0.068413, 0.410661, 0.39865], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39069405500800003, 2.3452094093760003, 4.0877913839]}, {"abc": [0.931587, 0.589339, 0.39865], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3201219449920005, 3.365606590624, 4.0877913839]}, {"abc": [0.589339, 0.068413, 0.39865], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.365606590624, 0.39069405500800003, 4.0877913839]}, {"abc": [0.410661, 0.931587, 0.39865], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3452094093760003, 5.3201219449920005, 4.0877913839]}, {"abc": [0.931587, 0.410661, 0.89865], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3201219449920005, 2.3452094093760003, 9.2148343839]}, {"abc": [0.068413, 0.589339, 0.89865], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39069405500800003, 3.365606590624, 9.2148343839]}, {"abc": [0.410661, 0.068413, 0.89865], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3452094093760003, 0.39069405500800003, 9.2148343839]}, {"abc": [0.589339, 0.931587, 0.89865], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.365606590624, 5.3201219449920005, 9.2148343839]}, {"abc": [0.931587, 0.589339, 0.60135], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3201219449920005, 3.365606590624, 6.1662946161]}, {"abc": [0.068413, 0.410661, 0.60135], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39069405500800003, 2.3452094093760003, 6.1662946161]}, {"abc": [0.410661, 0.931587, 0.60135], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3452094093760003, 5.3201219449920005, 6.1662946161]}, {"abc": [0.589339, 0.068413, 0.60135], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.365606590624, 0.39069405500800003, 6.1662946161]}, {"abc": [0.068413, 0.589339, 0.10135], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39069405500800003, 3.365606590624, 1.0392516160999998]}, {"abc": [0.931587, 0.410661, 0.10135], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3201219449920005, 2.3452094093760003, 1.0392516160999998]}, {"abc": [0.589339, 0.931587, 0.10135], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.365606590624, 5.3201219449920005, 1.0392516160999998]}, {"abc": [0.410661, 0.068413, 0.10135], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3452094093760003, 0.39069405500800003, 1.0392516160999998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2c", "number": 124, "point_group": "4/mmm", "symbol": "P4/mcc", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04792200\n_cell_length_b 6.04792200\n_cell_length_c 10.90056400\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 BaO10\n_chemical_formula_sum 'Ba2 O20'\n_cell_volume 398.71385928\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 Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0\n Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0\n O O2 1 0.50000000 0.50000000 0.44344600 1.0\n O O3 1 0.50000000 0.50000000 0.94344600 1.0\n O O4 1 0.50000000 0.50000000 0.55655400 1.0\n O O5 1 0.50000000 0.50000000 0.05655400 1.0\n O O6 1 0.06773400 0.41887400 0.40288300 1.0\n O O7 1 0.93226600 0.58112600 0.40288300 1.0\n O O8 1 0.58112600 0.06773400 0.40288300 1.0\n O O9 1 0.41887400 0.93226600 0.40288300 1.0\n O O10 1 0.93226600 0.41887400 0.90288300 1.0\n O O11 1 0.06773400 0.58112600 0.90288300 1.0\n O O12 1 0.41887400 0.06773400 0.90288300 1.0\n O O13 1 0.58112600 0.93226600 0.90288300 1.0\n O O14 1 0.93226600 0.58112600 0.59711700 1.0\n O O15 1 0.06773400 0.41887400 0.59711700 1.0\n O O16 1 0.41887400 0.93226600 0.59711700 1.0\n O O17 1 0.58112600 0.06773400 0.59711700 1.0\n O O18 1 0.06773400 0.58112600 0.09711700 1.0\n O O19 1 0.93226600 0.41887400 0.09711700 1.0\n O O20 1 0.58112600 0.93226600 0.09711700 1.0\n O O21 1 0.41887400 0.06773400 0.09711700 1.0\n", "composition": {"Ba": 2.0, "O": 20.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO10", "identifiers": {"materials_project_id": "mp-1182511"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.4765285932314245, "energy_above_hull": 0.06708068363636244, "formation_energy_per_atom": -0.5344890927272733, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0011578, "volume": 398.7138592784478}, "record_id": "mp-1182511", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.047922, "alpha": 90.0, "b": 6.047922, "beta": 90.0, "c": 10.900564, "gamma": 90.0, "matrix": [[6.047922, 0.0, 0.0], [0.0, 6.047922, 0.0], [0.0, 0.0, 10.900564]], "pbc": [true, true, true], "volume": 398.7138592784478}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 5.450282]}, {"abc": [0.0, 0.0, 0.0], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.443446], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.023961, 3.023961, 4.833811503544]}, {"abc": [0.5, 0.5, 0.943446], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.023961, 3.023961, 10.284093503544]}, {"abc": [0.5, 0.5, 0.556554], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.023961, 3.023961, 6.066752496455999]}, {"abc": [0.5, 0.5, 0.056554], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.023961, 3.023961, 0.6164704964559999]}, {"abc": [0.067734, 0.418874, 0.402883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.409649948748, 2.533317279828, 4.391651926012]}, {"abc": [0.932266, 0.581126, 0.402883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.638272051252, 3.514604720172, 4.391651926012]}, {"abc": [0.581126, 0.067734, 0.402883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.514604720172, 0.409649948748, 4.391651926012]}, {"abc": [0.418874, 0.932266, 0.402883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.533317279828, 5.638272051252, 4.391651926012]}, {"abc": [0.932266, 0.418874, 0.902883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.638272051252, 2.533317279828, 9.841933926011999]}, {"abc": [0.067734, 0.581126, 0.902883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.409649948748, 3.514604720172, 9.841933926011999]}, {"abc": [0.418874, 0.067734, 0.902883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.533317279828, 0.409649948748, 9.841933926011999]}, {"abc": [0.581126, 0.932266, 0.902883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.514604720172, 5.638272051252, 9.841933926011999]}, {"abc": [0.932266, 0.581126, 0.597117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.638272051252, 3.514604720172, 6.508912073987999]}, {"abc": [0.067734, 0.418874, 0.597117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.409649948748, 2.533317279828, 6.508912073987999]}, {"abc": [0.418874, 0.932266, 0.597117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.533317279828, 5.638272051252, 6.508912073987999]}, {"abc": [0.581126, 0.067734, 0.597117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.514604720172, 0.409649948748, 6.508912073987999]}, {"abc": [0.067734, 0.581126, 0.097117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.409649948748, 3.514604720172, 1.058630073988]}, {"abc": [0.932266, 0.418874, 0.097117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.638272051252, 2.533317279828, 1.058630073988]}, {"abc": [0.581126, 0.932266, 0.097117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.514604720172, 5.638272051252, 1.058630073988]}, {"abc": [0.418874, 0.067734, 0.097117], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.533317279828, 0.409649948748, 1.058630073988]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2c", "number": 124, "point_group": "4/mmm", "symbol": "P4/mcc", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05843914\n_cell_length_b 6.05843914\n_cell_length_c 9.49285662\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 BaO10\n_chemical_formula_sum 'Ba2 O20'\n_cell_volume 348.43231021\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 Ba Ba0 1 -0.00000000 0.00000000 0.25000000 1.0\n Ba Ba1 1 -0.00000000 0.00000000 0.75000000 1.0\n O O2 1 0.50000000 0.50000000 0.31473241 1.0\n O O3 1 0.50000000 0.50000000 0.81473241 1.0\n O O4 1 0.50000000 0.50000000 0.68526759 1.0\n O O5 1 0.50000000 0.50000000 0.18526759 1.0\n O O6 1 0.07395433 0.34797652 0.43319499 1.0\n O O7 1 0.92604567 0.65202348 0.43319499 1.0\n O O8 1 0.65202348 0.07395433 0.43319499 1.0\n O O9 1 0.34797652 0.92604567 0.43319499 1.0\n O O10 1 0.92604567 0.34797652 0.93319499 1.0\n O O11 1 0.07395433 0.65202348 0.93319499 1.0\n O O12 1 0.34797652 0.07395433 0.93319499 1.0\n O O13 1 0.65202348 0.92604567 0.93319499 1.0\n O O14 1 0.92604567 0.65202348 0.56680501 1.0\n O O15 1 0.07395433 0.34797652 0.56680501 1.0\n O O16 1 0.34797652 0.92604567 0.56680501 1.0\n O O17 1 0.65202348 0.07395433 0.56680501 1.0\n O O18 1 0.07395433 0.65202348 0.06680501 1.0\n O O19 1 0.92604567 0.34797652 0.06680501 1.0\n O O20 1 0.65202348 0.92604567 0.06680501 1.0\n O O21 1 0.34797652 0.07395433 0.06680501 1.0\n", "composition": {"Ba": 2.0, "O": 20.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO10", "identifiers": {"materials_project_id": "mp-1182576"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.833911333932822, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6015697763636357, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 7.9999999, "volume": 348.4323102128973}, "record_id": "mp-1182576", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.05843914, "alpha": 90.0, "b": 6.05843914, "beta": 90.0, "c": 9.49285662, "gamma": 90.0, "matrix": [[6.05843914, 0.0, 0.0], [0.0, 6.05843914, 0.0], [0.0, 0.0, 9.49285662]], "pbc": [true, true, true], "volume": 348.4323102128973}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.25], "label": "Ba", "properties": {"magmom": -0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 2.373214155]}, {"abc": [-0.0, 0.0, 0.75], "label": "Ba", "properties": {"magmom": -0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 7.119642465]}, {"abc": [0.5, 0.5, 0.31473241], "label": "O", "properties": {"magmom": 0.824}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.02921957, 3.02921957, 2.9877096417970543]}, {"abc": [0.5, 0.5, 0.81473241], "label": "O", "properties": {"magmom": 0.824}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.02921957, 3.02921957, 7.734137951797053]}, {"abc": [0.5, 0.5, 0.68526759], "label": "O", "properties": {"magmom": 0.824}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.02921957, 3.02921957, 6.505146978202946]}, {"abc": [0.5, 0.5, 0.18526759], "label": "O", "properties": {"magmom": 0.824}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.02921957, 3.02921957, 1.7587186682029459]}, {"abc": [0.07395433, 0.34797652, 0.43319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4480478074444762, 2.108194568568993, 4.112257928572333]}, {"abc": [0.92604567, 0.65202348, 0.43319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.610391332555524, 3.950244571431007, 4.112257928572333]}, {"abc": [0.65202348, 0.07395433, 0.43319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.950244571431007, 0.4480478074444762, 4.112257928572333]}, {"abc": [0.34797652, 0.92604567, 0.43319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.108194568568993, 5.610391332555524, 4.112257928572333]}, {"abc": [0.92604567, 0.34797652, 0.93319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.610391332555524, 2.108194568568993, 8.858686238572332]}, {"abc": [0.07395433, 0.65202348, 0.93319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4480478074444762, 3.950244571431007, 8.858686238572332]}, {"abc": [0.34797652, 0.07395433, 0.93319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.108194568568993, 0.4480478074444762, 8.858686238572332]}, {"abc": [0.65202348, 0.92604567, 0.93319499], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.950244571431007, 5.610391332555524, 8.858686238572332]}, {"abc": [0.92604567, 0.65202348, 0.56680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.610391332555524, 3.950244571431007, 5.380598691427666]}, {"abc": [0.07395433, 0.34797652, 0.56680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4480478074444762, 2.108194568568993, 5.380598691427666]}, {"abc": [0.34797652, 0.92604567, 0.56680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.108194568568993, 5.610391332555524, 5.380598691427666]}, {"abc": [0.65202348, 0.07395433, 0.56680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.950244571431007, 0.4480478074444762, 5.380598691427666]}, {"abc": [0.07395433, 0.65202348, 0.06680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4480478074444762, 3.950244571431007, 0.6341703814276661]}, {"abc": [0.92604567, 0.34797652, 0.06680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.610391332555524, 2.108194568568993, 0.6341703814276661]}, {"abc": [0.65202348, 0.92604567, 0.06680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.950244571431007, 5.610391332555524, 0.6341703814276661]}, {"abc": [0.34797652, 0.07395433, 0.06680501], "label": "O", "properties": {"magmom": 0.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.108194568568993, 0.4480478074444762, 0.6341703814276661]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2c", "number": 124, "point_group": "4/mmm", "symbol": "P4/mcc", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.99010700\n_cell_length_b 8.47110100\n_cell_length_c 11.40277055\n_cell_angle_alpha 56.14328880\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO10\n_chemical_formula_sum 'Ba4 O40'\n_cell_volume 721.14058232\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 Ba Ba0 1 0.33873500 0.74411400 0.49640200 1.0\n Ba Ba1 1 0.16126500 0.74411400 0.99640200 1.0\n Ba Ba2 1 0.66126500 0.25588600 0.50359800 1.0\n Ba Ba3 1 0.83873500 0.25588600 0.00359800 1.0\n O O4 1 0.05278600 0.92250900 0.42223000 1.0\n O O5 1 0.44721400 0.92250900 0.92223000 1.0\n O O6 1 0.94721400 0.07749100 0.57777000 1.0\n O O7 1 0.55278600 0.07749100 0.07777000 1.0\n O O8 1 0.13563100 0.66218100 0.78642600 1.0\n O O9 1 0.36436900 0.66218100 0.28642600 1.0\n O O10 1 0.86436900 0.33781900 0.21357400 1.0\n O O11 1 0.63563100 0.33781900 0.71357400 1.0\n O O12 1 0.47592100 0.14505800 0.29912100 1.0\n O O13 1 0.02407900 0.14505800 0.79912100 1.0\n O O14 1 0.52407900 0.85494200 0.70087900 1.0\n O O15 1 0.97592100 0.85494200 0.20087900 1.0\n O O16 1 0.58862700 0.64664800 0.38618000 1.0\n O O17 1 0.91137300 0.64664800 0.88618000 1.0\n O O18 1 0.41137300 0.35335200 0.61382000 1.0\n O O19 1 0.08862700 0.35335200 0.11382000 1.0\n O O20 1 0.03912900 0.60262200 0.55814000 1.0\n O O21 1 0.46087100 0.60262200 0.05814000 1.0\n O O22 1 0.96087100 0.39737800 0.44186000 1.0\n O O23 1 0.53912900 0.39737800 0.94186000 1.0\n O O24 1 0.12437300 0.86817400 0.18651000 1.0\n O O25 1 0.37562700 0.86817400 0.68651000 1.0\n O O26 1 0.87562700 0.13182600 0.81349000 1.0\n O O27 1 0.62437300 0.13182600 0.31349000 1.0\n O O28 1 0.48876500 0.37207500 0.70966300 1.0\n O O29 1 0.01123500 0.37207500 0.20966300 1.0\n O O30 1 0.51123500 0.62792500 0.29033700 1.0\n O O31 1 0.98876500 0.62792500 0.79033700 1.0\n O O32 1 0.59343500 0.81843100 0.61284500 1.0\n O O33 1 0.90656500 0.81843100 0.11284500 1.0\n O O34 1 0.40656500 0.18156900 0.38715500 1.0\n O O35 1 0.09343500 0.18156900 0.88715500 1.0\n O O36 1 0.41408900 0.08396100 0.07255800 1.0\n O O37 1 0.08591100 0.08396100 0.57255800 1.0\n O O38 1 0.58591100 0.91603900 0.92744200 1.0\n O O39 1 0.91408900 0.91603900 0.42744200 1.0\n O O40 1 0.40205800 0.37251800 0.95277200 1.0\n O O41 1 0.09794200 0.37251800 0.45277200 1.0\n O O42 1 0.59794200 0.62748200 0.04722800 1.0\n O O43 1 0.90205800 0.62748200 0.54722800 1.0\n", "composition": {"Ba": 4.0, "O": 40.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO10", "identifiers": {"materials_project_id": "mp-1182720"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.73851256531401, "energy_above_hull": 0.2185158895454542, "formation_energy_per_atom": -0.38305388681818187, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 7.999858, "volume": 721.1405823200988}, "record_id": "mp-1182720", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.990107, "alpha": 56.14328879820964, "b": 8.471101, "beta": 90.0, "c": 11.402770548184023, "gamma": 90.0, "matrix": [[8.990107, 0.0, 0.0], [0.0, 8.471101, 0.0], [0.0, 6.352687, 9.469242]], "pbc": [true, true, true], "volume": 721.1405823200988}, "properties": {}, "sites": [{"abc": [0.338735, 0.744114, 0.496402], "label": "Ba", "properties": {"magmom": 0.004}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.045263894645, 9.456951381688002, 4.700550667284]}, {"abc": [0.161265, 0.744114, 0.996402], "label": "Ba", "properties": {"magmom": 0.004}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.449789605355, 12.633294881688002, 9.435171667284]}, {"abc": [0.661265, 0.255886, 0.503598], "label": "Ba", "properties": {"magmom": 0.004}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.944843105355, 5.366836618312, 4.768691332715999]}, {"abc": [0.838735, 0.255886, 0.003598], "label": "Ba", "properties": {"magmom": 0.004}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.540317394645, 2.1904931183120007, 0.034070332716]}, {"abc": [0.052786, 0.922509, 0.42223], "label": "O", "properties": {"magmom": -0.388}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.474551788102, 10.496961944419, 3.9981980496599996]}, {"abc": [0.447214, 0.922509, 0.92223], "label": "O", "properties": {"magmom": -0.388}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.020501711898, 13.673305444419, 8.73281904966]}, {"abc": [0.947214, 0.077491, 0.57777], "label": "O", "properties": {"magmom": -0.388}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.515555211898, 4.326826055581, 5.4710439503399995]}, {"abc": [0.552786, 0.077491, 0.07777], "label": "O", "properties": {"magmom": -0.388}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.969605288102, 1.150482555581, 0.73642295034]}, {"abc": [0.135631, 0.662181, 0.786426], "label": "O", "properties": {"magmom": 0.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.219337202517, 10.605320357943, 7.446858109091999]}, {"abc": [0.364369, 0.662181, 0.286426], "label": "O", "properties": {"magmom": 0.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.275716297483, 7.428976857943001, 2.712237109092]}, {"abc": [0.864369, 0.337819, 0.213574], "label": "O", "properties": {"magmom": 0.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.770769797483, 4.218467642057, 2.022383890908]}, {"abc": [0.635631, 0.337819, 0.713574], "label": "O", "properties": {"magmom": 0.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.714390702517, 7.394811142057, 6.757004890908]}, {"abc": [0.475921, 0.145058, 0.299121], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.278580713547, 3.1290230569850004, 2.832449136282]}, {"abc": [0.024079, 0.145058, 0.799121], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.216472786453, 6.305366556985, 7.567070136281999]}, {"abc": [0.524079, 0.854942, 0.700879], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.711526286453, 11.694764943015, 6.636792863718]}, {"abc": [0.975921, 0.854942, 0.200879], "label": "O", "properties": {"magmom": 0.261}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.773634213547, 8.518421443015, 1.9021718637179998]}, {"abc": [0.588627, 0.646648, 0.38618], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.291819713089001, 7.931101185108001, 3.65683187556]}, {"abc": [0.911373, 0.646648, 0.88618], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.193340786911, 11.107444685108, 8.391452875559999]}, {"abc": [0.411373, 0.353352, 0.61382], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.698287286911, 6.892686814892, 5.81241012444]}, {"abc": [0.088627, 0.353352, 0.11382], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.796766213089, 3.7163433148920006, 1.07778912444]}, {"abc": [0.039129, 0.602622, 0.55814], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.351773896803, 8.650560549002, 5.28516272988]}, {"abc": [0.460871, 0.602622, 0.05814], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.143279603197, 5.474217049002, 0.5505417298799999]}, {"abc": [0.960871, 0.397378, 0.44186], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.638333103197, 6.1732274509980005, 4.18407927012]}, {"abc": [0.539129, 0.397378, 0.94186], "label": "O", "properties": {"magmom": 0.483}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.846827396803, 9.349570950998, 8.91870027012]}, {"abc": [0.124373, 0.868174, 0.18651], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.118126577911, 8.539229291944002, 1.76610832542]}, {"abc": [0.375627, 0.868174, 0.68651], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.376926922089, 11.715572791944002, 6.500729325419999]}, {"abc": [0.875627, 0.131826, 0.81349], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.871980422089001, 6.284558708056, 7.70313367458]}, {"abc": [0.624373, 0.131826, 0.31349], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.613180077910999, 3.1082152080560004, 2.96851267458]}, {"abc": [0.488765, 0.372075, 0.709663], "label": "O", "properties": {"magmom": 0.297}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.394049647855, 7.660151819056001, 6.719970685446]}, {"abc": [0.011235, 0.372075, 0.209663], "label": "O", "properties": {"magmom": 0.297}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.101003852145, 4.483808319056, 1.9853496854459998]}, {"abc": [0.511235, 0.627925, 0.290337], "label": "O", "properties": {"magmom": 0.297}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.596057352145, 7.163636180944001, 2.749271314554]}, {"abc": [0.988765, 0.627925, 0.790337], "label": "O", "properties": {"magmom": 0.297}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.889103147855, 10.339979680944001, 7.483892314553999]}, {"abc": [0.593435, 0.818431, 0.612845], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.335044147545, 10.826224127046, 5.803177613489999]}, {"abc": [0.906565, 0.818431, 0.112845], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.150116352454999, 7.649880627046001, 1.06855661349]}, {"abc": [0.406565, 0.181569, 0.387155], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.655062852455, 3.997563872954001, 3.66606438651]}, {"abc": [0.093435, 0.181569, 0.887155], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8399906475450001, 7.173907372954001, 8.40068538651]}, {"abc": [0.414089, 0.083961, 0.072558], "label": "O", "properties": {"magmom": -0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.722704417523, 1.172180374407, 0.687069261036]}, {"abc": [0.085911, 0.083961, 0.572558], "label": "O", "properties": {"magmom": -0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7723490824770001, 4.348523874407, 5.421690261036]}, {"abc": [0.585911, 0.916039, 0.927442], "label": "O", "properties": {"magmom": -0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.267402582477, 13.651607625593002, 8.782172738964]}, {"abc": [0.914089, 0.916039, 0.427442], "label": "O", "properties": {"magmom": -0.413}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.217757917523, 10.475264125593, 4.047551738964]}, {"abc": [0.402058, 0.372518, 0.952772], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.614544440206, 9.208299900682, 9.022028638823999]}, {"abc": [0.097942, 0.372518, 0.452772], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8805090597940001, 6.031956400682001, 4.287407638824]}, {"abc": [0.597942, 0.627482, 0.047228], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.375562559794, 5.615488099318, 0.44721336117599997]}, {"abc": [0.902058, 0.627482, 0.547228], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.109597940206001, 8.791831599318002, 5.1818343611760005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.90332900\n_cell_length_b 10.67015696\n_cell_length_c 11.47585098\n_cell_angle_alpha 126.60530816\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO10\n_chemical_formula_sum 'Ba4 O40'\n_cell_volume 776.87778416\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 Ba Ba0 1 0.28136400 0.56705100 0.74149400 1.0\n Ba Ba1 1 0.21863600 0.06705100 0.24149400 1.0\n Ba Ba2 1 0.71863600 0.43294900 0.25850600 1.0\n Ba Ba3 1 0.78136400 0.93294900 0.75850600 1.0\n O O4 1 0.97504400 0.67550200 0.70526200 1.0\n O O5 1 0.52495600 0.17550200 0.20526200 1.0\n O O6 1 0.02495600 0.32449800 0.29473800 1.0\n O O7 1 0.47504400 0.82449800 0.79473800 1.0\n O O8 1 0.20077900 0.24351500 0.55785000 1.0\n O O9 1 0.29922100 0.74351500 0.05785000 1.0\n O O10 1 0.79922100 0.75648500 0.44215000 1.0\n O O11 1 0.70077900 0.25648500 0.94215000 1.0\n O O12 1 0.36054100 0.71648700 0.50988600 1.0\n O O13 1 0.13945900 0.21648700 0.00988600 1.0\n O O14 1 0.63945900 0.28351300 0.49011400 1.0\n O O15 1 0.86054100 0.78351300 0.99011400 1.0\n O O16 1 0.53066500 0.59903700 0.92725000 1.0\n O O17 1 0.96933500 0.09903700 0.42725000 1.0\n O O18 1 0.46933500 0.40096300 0.07275000 1.0\n O O19 1 0.03066500 0.90096300 0.57275000 1.0\n O O20 1 0.01427800 0.46036700 0.85780300 1.0\n O O21 1 0.48572200 0.96036700 0.35780300 1.0\n O O22 1 0.98572200 0.53963300 0.14219700 1.0\n O O23 1 0.51427800 0.03963300 0.64219700 1.0\n O O24 1 0.22748000 0.89756900 0.92228200 1.0\n O O25 1 0.27252000 0.39756900 0.42228200 1.0\n O O26 1 0.77252000 0.10243100 0.07771800 1.0\n O O27 1 0.72748000 0.60243100 0.57771800 1.0\n O O28 1 0.53472900 0.29982200 0.94017000 1.0\n O O29 1 0.96527100 0.79982200 0.44017000 1.0\n O O30 1 0.46527100 0.70017800 0.05983000 1.0\n O O31 1 0.03472900 0.20017800 0.55983000 1.0\n O O32 1 0.58413600 0.34510300 0.61366400 1.0\n O O33 1 0.91586400 0.84510300 0.11366400 1.0\n O O34 1 0.41586400 0.65489700 0.38633600 1.0\n O O35 1 0.08413600 0.15489700 0.88633600 1.0\n O O36 1 0.36764200 0.94540100 0.88947600 1.0\n O O37 1 0.13235800 0.44540100 0.38947600 1.0\n O O38 1 0.63235800 0.05459900 0.11052400 1.0\n O O39 1 0.86764200 0.55459900 0.61052400 1.0\n O O40 1 0.36226600 0.07013400 0.66664500 1.0\n O O41 1 0.13773400 0.57013400 0.16664500 1.0\n O O42 1 0.63773400 0.92986600 0.33335500 1.0\n O O43 1 0.86226600 0.42986600 0.83335500 1.0\n", "composition": {"Ba": 4.0, "O": 40.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO10", "identifiers": {"materials_project_id": "mp-1198148"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.542037610439148, "energy_above_hull": 0.18238975454545336, "formation_energy_per_atom": -0.41918002181818215, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 23.804752, "volume": 776.8777841568947}, "record_id": "mp-1198148", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.903329, "alpha": 126.60530816442449, "b": 10.670156961723947, "beta": 90.0, "c": 11.475850978287625, "gamma": 90.0, "matrix": [[0.0, -7.903329, 0.0], [-9.912649, 0.0, 3.948625], [2.948076, 0.0, -11.090717]], "pbc": [true, true, true], "volume": 776.8777841568947}, "properties": {}, "sites": [{"abc": [0.281364, 0.567051, 0.741494], "label": "Ba", "properties": {"magmom": 0.014}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-3.4349968625550003, -2.2237122607560003, -5.984628356322999]}, {"abc": [0.218636, 0.067051, 0.241494], "label": "Ba", "properties": {"magmom": 0.014}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.04728963744500003, -1.727952239244, -2.413582356323]}, {"abc": [0.718636, 0.432949, 0.258506], "label": "Ba", "properties": {"magmom": 0.014}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-3.529576137445, -5.6796167392440005, -1.1574636436770003]}, {"abc": [0.781364, 0.932949, 0.758506], "label": "Ba", "properties": {"magmom": 0.014}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-7.011862637445001, -6.1753767607559995, -4.7285096436769996]}, {"abc": [0.975044, 0.675502, 0.705262], "label": "O", "properties": {"magmom": 0.235}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.616848248886001, -7.706093521476, -5.154557168103999]}, {"abc": [0.524956, 0.175502, 0.205262], "label": "O", "properties": {"magmom": 0.235}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.134561748886, -4.148899978524, -1.583511168104]}, {"abc": [0.024956, 0.324498, 0.294738], "label": "O", "properties": {"magmom": 0.235}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.347724751114, -0.197235478524, -1.987534831896]}, {"abc": [0.475044, 0.824498, 0.794738], "label": "O", "properties": {"magmom": 0.235}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.830011251114, -3.754429021476, -5.558580831896002]}, {"abc": [0.200779, 0.243515, 0.55785], "label": "O", "properties": {"magmom": 0.209}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7692945246350003, -1.5868224932910002, -5.225407061574999]}, {"abc": [0.299221, 0.743515, 0.05785], "label": "O", "properties": {"magmom": 0.209}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.199657024635, -2.3648420067090004, 2.294263938425]}, {"abc": [0.799221, 0.756485, 0.44215], "label": "O", "properties": {"magmom": 0.209}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.195278475365, -6.316506506709, -1.916684938425]}, {"abc": [0.700779, 0.256485, 0.94215], "label": "O", "properties": {"magmom": 0.209}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.2350840246349999, -5.538486993291, -9.436355938425]}, {"abc": [0.360541, 0.716487, 0.509886], "label": "O", "properties": {"magmom": 0.828}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.599101464727, -2.8494741409890003, -2.8258628478869996]}, {"abc": [0.139459, 0.216487, 0.009886], "label": "O", "properties": {"magmom": 0.828}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1168149647270003, -1.102190359011, 0.745183152113]}, {"abc": [0.639459, 0.283513, 0.490114], "label": "O", "properties": {"magmom": 0.828}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3654715352730002, -5.053854859011, -4.316229152112999]}, {"abc": [0.860541, 0.783513, 0.990114], "label": "O", "properties": {"magmom": 0.828}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.847758035273, -6.8011386409890005, -7.887275152113001]}, {"abc": [0.530665, 0.599037, 0.92725], "label": "O", "properties": {"magmom": 0.292}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.204440048013, -4.194020083785, -7.918494864125]}, {"abc": [0.969335, 0.099037, 0.42725], "label": "O", "properties": {"magmom": 0.292}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.277846451987, -7.660973416215, -4.347448864125001]}, {"abc": [0.469335, 0.400963, 0.07275], "label": "O", "properties": {"magmom": 0.292}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.760132951987, -3.7093089162150004, 0.7764028641250001]}, {"abc": [0.030665, 0.900963, 0.57275], "label": "O", "properties": {"magmom": 0.292}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-7.242419451986999, -0.24235558378500002, -2.7946431358749995]}, {"abc": [0.014278, 0.460367, 0.857803], "label": "O", "properties": {"magmom": 0.75}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.034588045155001, -0.11284373146200001, -7.6958336693759986]}, {"abc": [0.485722, 0.960367, 0.357803], "label": "O", "properties": {"magmom": 0.75}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-8.464950545155, -3.838820768538, -0.17616266937600011]}, {"abc": [0.985722, 0.539633, 0.142197], "label": "O", "properties": {"magmom": 0.75}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.9299849548450005, -7.790485268538, 0.5537416693760002]}, {"abc": [0.514278, 0.039633, 0.642197], "label": "O", "properties": {"magmom": 0.75}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5003775451549999, -4.064508231462, -6.965929330624]}, {"abc": [0.22748, 0.897569, 0.922282], "label": "O", "properties": {"magmom": 0.246}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.178329020848999, -1.79784928092, -6.684605263569001]}, {"abc": [0.27252, 0.397569, 0.422282], "label": "O", "properties": {"magmom": 0.246}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.6960425208490006, -2.1538152190799997, -3.1135592635689995]}, {"abc": [0.77252, 0.102431, 0.077718], "label": "O", "properties": {"magmom": 0.246}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.786243979151, -6.10547971908, -0.45748673643099996]}, {"abc": [0.72748, 0.602431, 0.577718], "label": "O", "properties": {"magmom": 0.246}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.268530479151001, -5.74951378092, -4.028532736431]}, {"abc": [0.534729, 0.299822, 0.94017], "label": "O", "properties": {"magmom": 0.337}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.20033763555799977, -4.226139212841, -9.24327475714]}, {"abc": [0.965271, 0.799822, 0.44017], "label": "O", "properties": {"magmom": 0.337}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.630700135558, -7.628854287159, -1.7236037571400002]}, {"abc": [0.465271, 0.700178, 0.05983], "label": "O", "properties": {"magmom": 0.337}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.7642353644419995, -3.677189787159, 2.1011827571399997]}, {"abc": [0.034729, 0.200178, 0.55983], "label": "O", "properties": {"magmom": 0.337}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.3338728644419997, -0.27447471284100006, -5.4184882428600005]}, {"abc": [0.584136, 0.345103, 0.613664], "label": "O", "properties": {"magmom": 0.759}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6117567973829998, -4.616618988744, -5.443291423713]}, {"abc": [0.915864, 0.845103, 0.113664], "label": "O", "properties": {"magmom": 0.759}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-8.042119297383001, -7.2383745112560005, 2.0763795762869997]}, {"abc": [0.415864, 0.654897, 0.386336], "label": "O", "properties": {"magmom": 0.759}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.352816202616999, -3.2867100112560004, -1.6988005762869998]}, {"abc": [0.084136, 0.154897, 0.886336], "label": "O", "properties": {"magmom": 0.759}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0775462973830001, -0.6649544887440001, -9.218471576287]}, {"abc": [0.367642, 0.945401, 0.889476], "label": "O", "properties": {"magmom": 0.344}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-6.749185429073, -2.905595680218, -6.131892570667]}, {"abc": [0.132358, 0.445401, 0.389476], "label": "O", "properties": {"magmom": 0.344}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.2668989290729997, -1.046068819782, -2.5608465706669996]}, {"abc": [0.632358, 0.054599, 0.110524], "label": "O", "properties": {"magmom": 0.344}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.215387570927, -4.997733319782, -1.010199429333]}, {"abc": [0.867642, 0.554599, 0.610524], "label": "O", "properties": {"magmom": 0.344}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.6976740709269995, -6.857260180218001, -4.581245429333]}, {"abc": [0.362266, 0.070134, 0.666645], "label": "O", "properties": {"magmom": 0.847}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.270106400054, -2.863107383514, -7.116638168715]}, {"abc": [0.137734, 0.570134, 0.166645], "label": "O", "properties": {"magmom": 0.847}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.160256099946, -1.088557116486, 0.4030328312850002]}, {"abc": [0.637734, 0.929866, 0.333355], "label": "O", "properties": {"magmom": 0.847}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-8.234679400053999, -5.040221616486001, -0.025453831285000117]}, {"abc": [0.862266, 0.429866, 0.833355], "label": "O", "properties": {"magmom": 0.847}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.8043169000540003, -6.814771883514, -7.5451248312849994]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83801512\n_cell_length_b 3.83801452\n_cell_length_c 4.38878953\n_cell_angle_alpha 115.92869987\n_cell_angle_beta 115.92869790\n_cell_angle_gamma 89.99999198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba1 O2'\n_cell_volume 50.80647162\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 Ba Ba0 1 -0.00000000 -0.00000000 -0.00000000 1.0\n O O1 1 0.39166473 0.39166473 0.78332846 1.0\n O O2 1 0.60833527 0.60833527 0.21667154 1.0\n", "composition": {"Ba": 1.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-1105"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2352, "density": 5.534178959840111, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.1701926633333346, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 50.806471622351985}, "record_id": "mp-1105", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8380151228495394, "alpha": 115.92869987302555, "b": 3.83801452304376, "beta": 115.92869789637514, "c": 4.388789527710842, "gamma": 89.99999198306968, "matrix": [[3.44954583, 0.0, -1.68255569], [-0.82068531, 3.35049809, -1.68255569], [0.00556141, 0.00708824, 4.38878028]], "pbc": [true, true, true], "volume": 50.806471622351985}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, -0.0], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.39166473, 0.39166473, 0.78332846], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0339883565041883, 1.3178243499086761, 2.119861057943141]}, {"abc": [0.60833527, 0.60833527, 0.21667154], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6004335734958117, 2.039761980091324, -1.0961921579431415]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.74548268\n_cell_length_b 7.84095364\n_cell_length_c 8.17801919\n_cell_angle_alpha 60.44389011\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba8 O16'\n_cell_volume 432.03742872\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 Ba Ba0 1 0.14449732 0.49261463 0.68802280 1.0\n Ba Ba1 1 0.35550268 0.49261463 0.18802280 1.0\n Ba Ba2 1 0.85550268 0.50738537 0.31197720 1.0\n Ba Ba3 1 0.64449732 0.50738537 0.81197720 1.0\n Ba Ba4 1 0.01102882 0.95785586 0.76997686 1.0\n Ba Ba5 1 0.48897118 0.95785586 0.26997686 1.0\n Ba Ba6 1 0.98897118 0.04214414 0.23002314 1.0\n Ba Ba7 1 0.51102882 0.04214414 0.73002314 1.0\n O O8 1 0.88977554 0.77589311 0.59594282 1.0\n O O9 1 0.61022446 0.77589311 0.09594282 1.0\n O O10 1 0.11022446 0.22410689 0.40405718 1.0\n O O11 1 0.38977554 0.22410689 0.90405718 1.0\n O O12 1 0.81303911 0.27782589 0.69099221 1.0\n O O13 1 0.68696089 0.27782589 0.19099221 1.0\n O O14 1 0.18696089 0.72217411 0.30900779 1.0\n O O15 1 0.31303911 0.72217411 0.80900779 1.0\n O O16 1 0.89044082 0.22276141 0.87791224 1.0\n O O17 1 0.60955918 0.22276141 0.37791224 1.0\n O O18 1 0.10955918 0.77723859 0.12208776 1.0\n O O19 1 0.39044082 0.77723859 0.62208776 1.0\n O O20 1 0.71671697 0.74429354 0.96048122 1.0\n O O21 1 0.78328303 0.74429354 0.46048122 1.0\n O O22 1 0.28328303 0.25570646 0.03951878 1.0\n O O23 1 0.21671697 0.25570646 0.53951878 1.0\n", "composition": {"Ba": 8.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-726415"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7235999999999994, "density": 5.206439768083518, "energy_above_hull": 0.06990294791666418, "formation_energy_per_atom": -2.10028971541667, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 432.03742872397896}, "record_id": "mp-726415", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.74548268, "alpha": 60.44389010512221, "b": 7.840953638677496, "beta": 90.0, "c": 8.178019185653023, "gamma": 90.0, "matrix": [[7.74548268, 0.0, 0.0], [0.0, 7.84093694, -0.0161823], [0.0, 4.04869093, 7.10549784]], "pbc": [true, true, true], "volume": 432.03742872397896}, "properties": {}, "sites": [{"abc": [0.14449732, 0.49261463, 0.6880228], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.1192014893664177, 6.648151919544636, 4.880772881543703]}, {"abc": [0.35550268, 0.49261463, 0.1880228], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.7535398506335826, 4.623806454544637, 1.328023961543703]}, {"abc": [0.85550268, 0.50738537, 0.3119772], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.626281190633582, 5.241475950455364, 2.208542658456297]}, {"abc": [0.64449732, 0.50738537, 0.8119772], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.991942829366418, 7.265821415455363, 5.761291578456296]}, {"abc": [0.01102882, 0.95785586, 0.76997686], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0854235342908376, 10.627885725261349, 5.455568604696705]}, {"abc": [0.48897118, 0.95785586, 0.26997686], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.7873178057091628, 8.603540260261347, 1.9028196846967043]}, {"abc": [0.98897118, 0.04214414, 0.23002314], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.6600591457091625, 1.2617421447386519, 1.6337469353032954]}, {"abc": [0.51102882, 0.04214414, 0.73002314], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.958164874290838, 3.2860876097386518, 5.186495855303296]}, {"abc": [0.88977554, 0.77589311, 0.59594282], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.891741034157648, 8.496517237823106, 4.221914685199556]}, {"abc": [0.61022446, 0.77589311, 0.09594282], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7264829858423525, 6.472171772823106, 0.6691657651995557]}, {"abc": [0.11022446, 0.22410689, 0.40405718], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8537416458423528, 3.393110632176894, 2.867400854800444]}, {"abc": [0.38977554, 0.22410689, 0.90405718], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.018999694157647, 5.417456097176894, 6.420149774800445]}, {"abc": [0.81303911, 0.27782589, 0.69099221], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.297380344667615, 4.976029177117033, 4.90534779371208]}, {"abc": [0.68696089, 0.27782589, 0.19099221], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.320843675332386, 2.951683712117032, 1.3525988737120793]}, {"abc": [0.18696089, 0.72217411, 0.30900779], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4481023353323852, 6.913598692882967, 2.183967746287921]}, {"abc": [0.31303911, 0.72217411, 0.80900779], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.424639004667615, 8.937944157882967, 5.73671666628792]}, {"abc": [0.89044082, 0.22276141, 0.87791224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.896893948874998, 5.301053491899469, 6.234398733064519]}, {"abc": [0.60955918, 0.22276141, 0.37791224], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.721330071125003, 3.2767080268994686, 2.6816498130645186]}, {"abc": [0.10955918, 0.77723859, 0.12208776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8485887311250024, 6.588574378100531, 0.8549168069354813]}, {"abc": [0.39044082, 0.77723859, 0.62208776], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.024152608874998, 8.612919843100531, 4.407665726935481]}, {"abc": [0.71671697, 0.74429354, 0.96048122], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.55131887759708, 9.724650315838703, 6.812652852718223]}, {"abc": [0.78328303, 0.74429354, 0.46048122], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.066905142402921, 7.700304850838703, 3.2599039327182227]}, {"abc": [0.28328303, 0.25570646, 0.03951878], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.19416380240292, 2.164977554161298, 0.27666268728177723]}, {"abc": [0.21671697, 0.25570646, 0.53951878], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6785775375970797, 4.189323019161298, 3.829411607281777]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40908108\n_cell_length_b 4.40908108\n_cell_length_c 3.66374000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 127.85866987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba1 O2'\n_cell_volume 56.23255274\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 Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.40385300 0.59614700 0.50000000 1.0\n O O2 1 0.59614700 0.40385300 0.50000000 1.0\n", "composition": {"Ba": 1.0, "O": 2.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-1006878"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.3171, "density": 5.000166141689787, "energy_above_hull": 0.12001487666666844, "formation_energy_per_atom": -2.050177786666666, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 5e-07, "volume": 56.232552740960124}, "record_id": "mp-1006878", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.409081082262039, "alpha": 90.0, "b": 4.409081082262039, "beta": 90.0, "c": 3.66374, "gamma": 127.85866986807855, "matrix": [[1.9377, -3.960469, 0.0], [1.9377, 3.960469, 0.0], [0.0, 0.0, 3.66374]], "pbc": [true, true, true], "volume": 56.232552740960124}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.403853, 0.596147, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9377, 0.7615744258859998, 1.83187]}, {"abc": [0.596147, 0.403853, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9377, -0.7615744258859998, 1.83187]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2 2", "number": 65, "point_group": "mmm", "symbol": "Cmmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.63192400\n_cell_length_b 5.81909700\n_cell_length_c 11.07874595\n_cell_angle_alpha 58.92188888\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba8 O16'\n_cell_volume 421.39514704\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 Ba Ba0 1 0.10925500 0.86425100 0.88585500 1.0\n Ba Ba1 1 0.39074500 0.86425100 0.38585500 1.0\n Ba Ba2 1 0.89074500 0.13574900 0.11414500 1.0\n Ba Ba3 1 0.60925500 0.13574900 0.61414500 1.0\n Ba Ba4 1 0.05720100 0.38599000 0.36261500 1.0\n Ba Ba5 1 0.44279900 0.38599000 0.86261500 1.0\n Ba Ba6 1 0.94279900 0.61401000 0.63738500 1.0\n Ba Ba7 1 0.55720100 0.61401000 0.13738500 1.0\n O O8 1 0.97570900 0.12964800 0.63037100 1.0\n O O9 1 0.52429100 0.12964800 0.13037100 1.0\n O O10 1 0.02429100 0.87035200 0.36962900 1.0\n O O11 1 0.47570900 0.87035200 0.86962900 1.0\n O O12 1 0.90089600 0.63463000 0.11421100 1.0\n O O13 1 0.59910400 0.63463000 0.61421100 1.0\n O O14 1 0.09910400 0.36537000 0.88578900 1.0\n O O15 1 0.40089600 0.36537000 0.38578900 1.0\n O O16 1 0.72921400 0.05765000 0.89180700 1.0\n O O17 1 0.77078600 0.05765000 0.39180700 1.0\n O O18 1 0.27078600 0.94235000 0.10819300 1.0\n O O19 1 0.22921400 0.94235000 0.60819300 1.0\n O O20 1 0.75889400 0.65919300 0.38863000 1.0\n O O21 1 0.74110600 0.65919300 0.88863000 1.0\n O O22 1 0.24110600 0.34080700 0.61137000 1.0\n O O23 1 0.25889400 0.34080700 0.11137000 1.0\n", "composition": {"Ba": 8.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-1182141"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.337927752675014, "energy_above_hull": 0.4187405320833344, "formation_energy_per_atom": -1.7514521312499998, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 16.0011271, "volume": 421.3951470365694}, "record_id": "mp-1182141", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.631924, "alpha": 58.9218888839271, "b": 5.819097, "beta": 90.0, "c": 11.078745945841073, "gamma": 90.0, "matrix": [[7.631924, 0.0, 0.0], [0.0, 5.819097, 0.0], [0.0, 5.718917, 9.488551]], "pbc": [true, true, true], "volume": 421.3951470365694}, "properties": {}, "sites": [{"abc": [0.109255, 0.864251, 0.885855], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.83382585662, 10.095291620382, 8.405480346105]}, {"abc": [0.390745, 0.864251, 0.385855], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.98213614338, 7.235833120382001, 3.661204846105]}, {"abc": [0.890745, 0.135749, 0.114145], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.79809814338, 1.442722379618, 1.083070653895]}, {"abc": [0.609255, 0.135749, 0.614145], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.64978785662, 4.3021808796180006, 5.827346153895]}, {"abc": [0.057201, 0.38599, 0.362615], "label": "Ba", "properties": {"magmom": 0.017}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.436553684724, 4.319878338985, 3.440690920865]}, {"abc": [0.442799, 0.38599, 0.862615], "label": "Ba", "properties": {"magmom": 0.017}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.3794083152759997, 7.179336838985, 8.184966420864999]}, {"abc": [0.942799, 0.61401, 0.637385], "label": "Ba", "properties": {"magmom": 0.017}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.1953703152760005, 7.218135661014999, 6.047860079134999]}, {"abc": [0.557201, 0.61401, 0.137385], "label": "Ba", "properties": {"magmom": 0.017}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.252515684723999, 4.358677161015, 1.303584579135]}, {"abc": [0.975709, 0.129648, 0.630371], "label": "O", "properties": {"magmom": 0.751}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.446536934116, 4.359473716063, 5.981307382421]}, {"abc": [0.524291, 0.129648, 0.130371], "label": "O", "properties": {"magmom": 0.751}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.001349065884, 1.500015216063, 1.2370318824209998]}, {"abc": [0.024291, 0.870352, 0.369629], "label": "O", "properties": {"magmom": 0.751}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.185387065884, 7.178540283937, 3.5072436175789994]}, {"abc": [0.475709, 0.870352, 0.869629], "label": "O", "properties": {"magmom": 0.751}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.630574934116, 10.037998783936999, 8.251519117578999]}, {"abc": [0.900896, 0.63463, 0.114211], "label": "O", "properties": {"magmom": 0.606}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.875569803904, 4.346136758597, 1.0836968982609998]}, {"abc": [0.599104, 0.63463, 0.614211], "label": "O", "properties": {"magmom": 0.606}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.572316196096, 7.2055952585970005, 5.827972398260999]}, {"abc": [0.099104, 0.36537, 0.885789], "label": "O", "properties": {"magmom": 0.606}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.756354196096, 7.1918772414030006, 8.404854101739]}, {"abc": [0.400896, 0.36537, 0.385789], "label": "O", "properties": {"magmom": 0.606}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0596078039039996, 4.332418741403, 3.6605786017389996]}, {"abc": [0.729214, 0.05765, 0.891807], "label": "O", "properties": {"magmom": 0.962}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.565305827736, 5.435641155069, 8.461956201657]}, {"abc": [0.770786, 0.05765, 0.391807], "label": "O", "properties": {"magmom": 0.962}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.882580172263999, 2.5761826550690006, 3.7176807016569997]}, {"abc": [0.270786, 0.94235, 0.108193], "label": "O", "properties": {"magmom": 0.962}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.066618172264, 6.102372844931001, 1.026594798343]}, {"abc": [0.229214, 0.94235, 0.608193], "label": "O", "properties": {"magmom": 0.962}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7493438277359998, 8.961831344931, 5.770870298343]}, {"abc": [0.758894, 0.659193, 0.38863], "label": "O", "properties": {"magmom": 0.978}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.791821332055999, 6.058450722431, 3.6875355751299996]}, {"abc": [0.741106, 0.659193, 0.88863], "label": "O", "properties": {"magmom": 0.978}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.656064667944, 8.917909222431001, 8.43181107513]}, {"abc": [0.241106, 0.340807, 0.61137], "label": "O", "properties": {"magmom": 0.978}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8401026679439998, 5.479563277569, 5.801015424869999]}, {"abc": [0.258894, 0.340807, 0.11137], "label": "O", "properties": {"magmom": 0.978}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.975859332056, 2.6201047775690003, 1.0567399248699998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82525600\n_cell_length_b 7.68360400\n_cell_length_c 11.12830026\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 121.17026293\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba8 O16'\n_cell_volume 426.18322743\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 Ba Ba0 1 0.13754800 0.88842600 0.88756700 1.0\n Ba Ba1 1 0.13754800 0.61157400 0.38756700 1.0\n Ba Ba2 1 0.86245200 0.11157400 0.11243300 1.0\n Ba Ba3 1 0.86245200 0.38842600 0.61243300 1.0\n Ba Ba4 1 0.61219700 0.94281500 0.36189400 1.0\n Ba Ba5 1 0.61219700 0.55718500 0.86189400 1.0\n Ba Ba6 1 0.38780300 0.05718500 0.63810600 1.0\n Ba Ba7 1 0.38780300 0.44281500 0.13810600 1.0\n O O8 1 0.87346800 0.02281600 0.63199600 1.0\n O O9 1 0.87346800 0.47718400 0.13199600 1.0\n O O10 1 0.12653200 0.97718400 0.36800400 1.0\n O O11 1 0.12653200 0.52281600 0.86800400 1.0\n O O12 1 0.36625200 0.09981700 0.11446300 1.0\n O O13 1 0.36625200 0.40018300 0.61446300 1.0\n O O14 1 0.63374800 0.90018300 0.88553700 1.0\n O O15 1 0.63374800 0.59981700 0.38553700 1.0\n O O16 1 0.94265700 0.26776200 0.89273800 1.0\n O O17 1 0.94265700 0.23223800 0.39273800 1.0\n O O18 1 0.05734300 0.73223800 0.10726200 1.0\n O O19 1 0.05734300 0.76776200 0.60726200 1.0\n O O20 1 0.34365900 0.23870600 0.39138400 1.0\n O O21 1 0.34365900 0.26129400 0.89138400 1.0\n O O22 1 0.65634100 0.76129400 0.60861600 1.0\n O O23 1 0.65634100 0.73870600 0.10861600 1.0\n", "composition": {"Ba": 8.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-1182238"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2805000000000001, "density": 5.277957238647903, "energy_above_hull": 0.4183972641666678, "formation_energy_per_atom": -1.7517953991666666, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 16.0122288, "volume": 426.1832274308674}, "record_id": "mp-1182238", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.825256, "alpha": 90.0, "b": 7.683604, "beta": 121.17026292877308, "c": 11.128300255827122, "gamma": 90.0, "matrix": [[5.825256, 0.0, 0.0], [0.0, 7.683604, 0.0], [-5.759819, 0.0, 9.521741]], "pbc": [true, true, true], "volume": 426.1832274308674}, "properties": {}, "sites": [{"abc": [0.137548, 0.888426, 0.887567], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-4.310972958085, 6.826313567304, 8.451183094147]}, {"abc": [0.137548, 0.611574, 0.387567], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-1.4310634580849997, 4.699092432695999, 3.690312594147]}, {"abc": [0.862452, 0.111574, 0.112433], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.376409958085, 0.857290432696, 1.0705579058530001]}, {"abc": [0.862452, 0.388426, 0.612433], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.4965004580850003, 2.9845115673039997, 5.831428405853]}, {"abc": [0.612197, 0.942815, 0.361894], "label": "Ba", "properties": {"magmom": 0.016}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.481760310246, 7.24421710526, 3.445860937454]}, {"abc": [0.612197, 0.557185, 0.861894], "label": "Ba", "properties": {"magmom": 0.016}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-1.3981491897540002, 4.2811888947400005, 8.206731437454001]}, {"abc": [0.387803, 0.057185, 0.638106], "label": "Ba", "properties": {"magmom": 0.016}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-1.4163233102459998, 0.43938689474, 6.075880062546]}, {"abc": [0.387803, 0.442815, 0.138106], "label": "Ba", "properties": {"magmom": 0.016}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.4635861897540003, 3.4024151052600002, 1.315009562546]}, {"abc": [0.873468, 0.022816, 0.631996], "label": "O", "properties": {"magmom": 0.749}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.447992139084, 0.175309108864, 6.017702225036]}, {"abc": [0.873468, 0.477184, 0.131996], "label": "O", "properties": {"magmom": 0.749}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.327901639084001, 3.666492891136, 1.2568317250360002]}, {"abc": [0.126532, 0.977184, 0.368004], "label": "O", "properties": {"magmom": 0.749}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3825551390839999, 7.508294891136, 3.504038774964]}, {"abc": [0.126532, 0.522816, 0.868004], "label": "O", "properties": {"magmom": 0.749}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.2624646390839995, 4.0171111088639995, 8.264909274964001]}, {"abc": [0.366252, 0.099817, 0.114463], "label": "O", "properties": {"magmom": 0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.474225498315, 0.7669543004680001, 1.089887040083]}, {"abc": [0.366252, 0.400183, 0.614463], "label": "O", "properties": {"magmom": 0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.405684001685, 3.074847699532, 5.850757540083]}, {"abc": [0.633748, 0.900183, 0.885537], "label": "O", "properties": {"magmom": 0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4087884983150003, 6.916649699532, 8.431853959917001]}, {"abc": [0.633748, 0.599817, 0.385537], "label": "O", "properties": {"magmom": 0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4711210016850003, 4.608756300468, 3.670983459917]}, {"abc": [0.942657, 0.267762, 0.892738], "label": "O", "properties": {"magmom": 0.964}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.34920905076999986, 2.057377174248, 8.500420016858001]}, {"abc": [0.942657, 0.232238, 0.392738], "label": "O", "properties": {"magmom": 0.964}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2291185507700004, 1.784424825752, 3.7395495168579997]}, {"abc": [0.057343, 0.732238, 0.107262], "label": "O", "properties": {"magmom": 0.964}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.28377205076999995, 5.626226825752, 1.021320983142]}, {"abc": [0.057343, 0.767762, 0.607262], "label": "O", "properties": {"magmom": 0.964}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.16368155077, 5.899179174247999, 5.782191483142]}, {"abc": [0.343659, 0.238706, 0.391384], "label": "O", "properties": {"magmom": 0.976}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.2523993477919997, 1.834122376424, 3.726657079544]}, {"abc": [0.343659, 0.261294, 0.891384], "label": "O", "properties": {"magmom": 0.976}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.1323088477919994, 2.007679623576, 8.487527579544]}, {"abc": [0.656341, 0.761294, 0.608616], "label": "O", "properties": {"magmom": 0.976}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3178363477919999, 5.8494816235760005, 5.795083920456]}, {"abc": [0.656341, 0.738706, 0.108616], "label": "O", "properties": {"magmom": 0.976}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.197745847792, 5.675924376424, 1.034213420456]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.34819980\n_cell_length_b 7.95450900\n_cell_length_c 7.08379764\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 99.86055761\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba8 O16'\n_cell_volume 463.45637602\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 Ba Ba0 1 0.86382600 0.11810600 0.27458400 1.0\n Ba Ba1 1 0.36382600 0.38189400 0.77458400 1.0\n Ba Ba2 1 0.13617400 0.88189400 0.72541600 1.0\n Ba Ba3 1 0.63617400 0.61810600 0.22541600 1.0\n Ba Ba4 1 0.33350400 0.03832000 0.26241900 1.0\n Ba Ba5 1 0.83350400 0.46168000 0.76241900 1.0\n Ba Ba6 1 0.66649600 0.96168000 0.73758100 1.0\n Ba Ba7 1 0.16649600 0.53832000 0.23758100 1.0\n O O8 1 0.63193400 0.92938100 0.36364300 1.0\n O O9 1 0.13193400 0.57061900 0.86364300 1.0\n O O10 1 0.36806600 0.07061900 0.63635700 1.0\n O O11 1 0.86806600 0.42938100 0.13635700 1.0\n O O12 1 0.06451000 0.83949100 0.33177800 1.0\n O O13 1 0.56451000 0.66050900 0.83177800 1.0\n O O14 1 0.93549000 0.16050900 0.66822200 1.0\n O O15 1 0.43549000 0.33949100 0.16822200 1.0\n O O16 1 0.93691200 0.86334600 0.02610000 1.0\n O O17 1 0.43691200 0.63665400 0.52610000 1.0\n O O18 1 0.06308800 0.13665400 0.97390000 1.0\n O O19 1 0.56308800 0.36334600 0.47390000 1.0\n O O20 1 0.34614300 0.73852500 0.02633200 1.0\n O O21 1 0.84614300 0.76147500 0.52633200 1.0\n O O22 1 0.65385700 0.26147500 0.97366800 1.0\n O O23 1 0.15385800 0.23852500 0.47366800 1.0\n", "composition": {"Ba": 8.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO2", "identifiers": {"materials_project_id": "mp-1182259"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.853481290981325, "energy_above_hull": 0.4333994854166683, "formation_energy_per_atom": -1.736793177916666, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 16.0015957, "volume": 463.45637602205966}, "record_id": "mp-1182259", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.34819979749868, "alpha": 90.0, "b": 7.954509, "beta": 99.86055761468555, "c": 7.0837976412628425, "gamma": 90.0, "matrix": [[8.258826, 0.0, -1.218291], [0.0, 7.954509, 0.0], [-0.18162, 0.0, 7.081469]], "pbc": [true, true, true], "volume": 463.4563760220597}, "properties": {}, "sites": [{"abc": [0.863826, 0.118106, 0.274584], "label": "Ba", "properties": {"magmom": 0.001}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.084318682195999, 0.939475239954, 0.8920666425299999]}, {"abc": [0.363826, 0.381894, 0.774584], "label": "Ba", "properties": {"magmom": 0.001}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.8640956821959995, 3.037779260046, 5.04194664253]}, {"abc": [0.136174, 0.881894, 0.725416], "label": "Ba", "properties": {"magmom": 0.001}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.9928873178039996, 7.015033760045999, 4.97111135747]}, {"abc": [0.636174, 0.618106, 0.225416], "label": "Ba", "properties": {"magmom": 0.001}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.2131103178039995, 4.916729739954, 0.8212313574700001]}, {"abc": [0.333504, 0.03832, 0.262419], "label": "Ba", "properties": {"magmom": 0.029}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.7066909675239996, 0.30481678487999997, 1.452007091847]}, {"abc": [0.833504, 0.46168, 0.762419], "label": "Ba", "properties": {"magmom": 0.029}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.745293967524, 3.6724377151199996, 4.383596091847]}, {"abc": [0.666496, 0.96168, 0.737581], "label": "Ba", "properties": {"magmom": 0.029}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.370515032475999, 7.64969221512, 4.411170908153]}, {"abc": [0.166496, 0.53832, 0.237581], "label": "Ba", "properties": {"magmom": 0.029}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.3319120324759999, 4.28207128488, 1.479581908153]}, {"abc": [0.631934, 0.929381, 0.363643], "label": "O", "properties": {"magmom": 0.614}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.152988107823999, 7.392769528929, 1.8052471267730001]}, {"abc": [0.131934, 0.570619, 0.863643], "label": "O", "properties": {"magmom": 0.614}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9327651078239998, 4.538993971071, 5.955127126773001]}, {"abc": [0.368066, 0.070619, 0.636357], "label": "O", "properties": {"magmom": 0.614}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.924217892176, 0.561739471071, 4.057930873227]}, {"abc": [0.868066, 0.429381, 0.136357], "label": "O", "properties": {"magmom": 0.614}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.144440892175999, 3.415515028929, -0.09194912677299993]}, {"abc": [0.06451, 0.839491, 0.331778], "label": "O", "properties": {"magmom": 0.845}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4725193448999999, 6.677738714919, 2.270883669472]}, {"abc": [0.56451, 0.660509, 0.831778], "label": "O", "properties": {"magmom": 0.845}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.5111223448999995, 5.254024785081, 5.202472669472]}, {"abc": [0.93549, 0.160509, 0.668222], "label": "O", "properties": {"magmom": 0.845}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.604686655099999, 1.276770285081, 3.5922943305280004]}, {"abc": [0.43549, 0.339491, 0.168222], "label": "O", "properties": {"magmom": 0.845}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5660836550999995, 2.700484214919, 0.6607053305280001]}, {"abc": [0.936912, 0.863346, 0.0261], "label": "O", "properties": {"magmom": 0.992}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.733052903311998, 6.867493527113999, -0.9566051164919999]}, {"abc": [0.436912, 0.636654, 0.5261], "label": "O", "properties": {"magmom": 0.992}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.512829903312, 5.064269972886001, 3.193274883508]}, {"abc": [0.063088, 0.136654, 0.9739], "label": "O", "properties": {"magmom": 0.992}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.344153096688, 1.087015472886, 6.819783116492]}, {"abc": [0.563088, 0.363346, 0.4739], "label": "O", "properties": {"magmom": 0.992}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.564376096688, 2.890239027114, 2.669903116492]}, {"abc": [0.346143, 0.738525, 0.026332], "label": "O", "properties": {"magmom": 0.832}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8539523902779993, 5.874603759225, -0.23523365990499998]}, {"abc": [0.846143, 0.761475, 0.526332], "label": "O", "properties": {"magmom": 0.832}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.892555390277999, 6.057159740775, 2.696355340095]}, {"abc": [0.653857, 0.261475, 0.973668], "label": "O", "properties": {"magmom": 0.832}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.223253609722, 2.079905240775, 6.0984116599050004]}, {"abc": [0.153858, 0.238525, 0.473668], "label": "O", "properties": {"magmom": 0.833}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1846588685479997, 1.8973492592249999, 3.166821441614]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47249600\n_cell_length_b 5.15726700\n_cell_length_c 7.52541500\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 BaO3\n_chemical_formula_sum 'Ba2 O6'\n_cell_volume 134.76956450\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 Ba Ba0 1 0.50000000 0.32970500 0.98379900 1.0\n Ba Ba1 1 0.50000000 0.67029500 0.48379900 1.0\n O O2 1 0.50000000 0.16323800 0.62427000 1.0\n O O3 1 0.50000000 0.83676200 0.12427000 1.0\n O O4 1 0.00000000 0.89006500 0.06590600 1.0\n O O5 1 0.00000000 0.10993500 0.56590600 1.0\n O O6 1 0.00000000 0.43560300 0.25382400 1.0\n O O7 1 0.00000000 0.56439700 0.75382400 1.0\n", "composition": {"Ba": 2.0, "O": 6.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO3", "identifiers": {"materials_project_id": "mp-1206655"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.566902567198761, "energy_above_hull": 0.4278688409375011, "formation_energy_per_atom": -1.2031097049999993, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.3311422, "volume": 134.7695645033976}, "record_id": "mp-1206655", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.472496, "alpha": 90.0, "b": 5.157267, "beta": 90.0, "c": 7.525415, "gamma": 90.0, "matrix": [[3.472496, 0.0, 0.0], [0.0, 5.157267, 0.0], [0.0, 0.0, 7.525415]], "pbc": [true, true, true], "volume": 134.7695645033976}, "properties": {}, "sites": [{"abc": [0.5, 0.329705, 0.983799], "label": "Ba", "properties": {"magmom": -0.012}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.736248, 1.700376716235, 7.403495751585]}, {"abc": [0.5, 0.670295, 0.483799], "label": "Ba", "properties": {"magmom": -0.012}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.736248, 3.456890283765, 3.6407882515849996]}, {"abc": [0.5, 0.163238, 0.62427], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.736248, 0.841861950546, 4.69789082205]}, {"abc": [0.5, 0.836762, 0.12427], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.736248, 4.315405049454, 0.93518332205]}, {"abc": [0.0, 0.890065, 0.065906], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.590302852355, 0.49597000099000005]}, {"abc": [0.0, 0.109935, 0.565906], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.566964147645, 4.25867750099]}, {"abc": [0.0, 0.435603, 0.253824], "label": "O", "properties": {"magmom": 0.767}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.246520977001, 1.91013093696]}, {"abc": [0.0, 0.564397, 0.753824], "label": "O", "properties": {"magmom": 0.767}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.910746022999, 5.67283843696]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2", "number": 26, "point_group": "mm2", "symbol": "Pmc2_1", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.17107700\n_cell_length_b 4.50045900\n_cell_length_c 8.48734293\n_cell_angle_alpha 84.26342327\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO4\n_chemical_formula_sum 'Ba4 O16'\n_cell_volume 348.55271673\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 Ba Ba0 1 0.65365200 0.73356200 0.66163600 1.0\n Ba Ba1 1 0.15365200 0.26643800 0.83836400 1.0\n Ba Ba2 1 0.34634800 0.26643800 0.33836400 1.0\n Ba Ba3 1 0.84634800 0.73356200 0.16163600 1.0\n O O4 1 0.48058200 0.24420900 0.63637900 1.0\n O O5 1 0.98058200 0.75579100 0.86362100 1.0\n O O6 1 0.51941800 0.75579100 0.36362100 1.0\n O O7 1 0.01941800 0.24420900 0.13637900 1.0\n O O8 1 0.27394300 0.79752600 0.67022400 1.0\n O O9 1 0.77394300 0.20247400 0.82977600 1.0\n O O10 1 0.72605700 0.20247400 0.32977600 1.0\n O O11 1 0.22605700 0.79752600 0.17022400 1.0\n O O12 1 0.22347500 0.68097800 0.54349900 1.0\n O O13 1 0.72347500 0.31902200 0.95650100 1.0\n O O14 1 0.77652500 0.31902200 0.45650100 1.0\n O O15 1 0.27652500 0.68097800 0.04349900 1.0\n O O16 1 0.94390400 0.65552500 0.72102100 1.0\n O O17 1 0.44390400 0.34447500 0.77897900 1.0\n O O18 1 0.05609600 0.34447500 0.27897900 1.0\n O O19 1 0.55609600 0.65552500 0.22102100 1.0\n", "composition": {"Ba": 4.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO4", "identifiers": {"materials_project_id": "mp-1182327"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.8365199614277508, "energy_above_hull": 0.10437423200000051, "formation_energy_per_atom": -1.2030758435000002, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.9996746, "volume": 348.55271672850074}, "record_id": "mp-1182327", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.171077, "alpha": 84.26342327392409, "b": 4.500459, "beta": 90.0, "c": 8.487342927097268, "gamma": 90.0, "matrix": [[9.171077, 0.0, 0.0], [0.0, 4.500459, 0.0], [0.0, 0.848352, 8.444838]], "pbc": [true, true, true], "volume": 348.55271672850074}, "properties": {}, "sites": [{"abc": [0.653652, 0.733562, 0.661636], "label": "Ba", "properties": {"magmom": 0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.994692823204001, 3.8626659288300003, 5.5874088349680004]}, {"abc": [0.153652, 0.266438, 0.838364], "label": "Ba", "properties": {"magmom": 0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.4091543232040002, 1.9103210711700003, 7.079848165032001]}, {"abc": [0.346348, 0.266438, 0.338364], "label": "Ba", "properties": {"magmom": 0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.176384176796, 1.4861450711700002, 2.8574291650320003]}, {"abc": [0.846348, 0.733562, 0.161636], "label": "Ba", "properties": {"magmom": 0.003}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.761922676796, 3.4384899288300006, 1.364989834968]}, {"abc": [0.480582, 0.244209, 0.636379], "label": "O", "properties": {"magmom": 0.321}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.407454526814, 1.638925989339, 5.3741175616020005]}, {"abc": [0.980582, 0.755791, 0.863621], "label": "O", "properties": {"magmom": 0.321}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.992993026814, 4.134061010661, 7.293139438398001]}, {"abc": [0.519418, 0.755791, 0.363621], "label": "O", "properties": {"magmom": 0.321}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.763622473186, 3.709885010661, 3.0707204383980007]}, {"abc": [0.019418, 0.244209, 0.136379], "label": "O", "properties": {"magmom": 0.321}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.17808397318600003, 1.2147499893390001, 1.1516985616020001]}, {"abc": [0.273943, 0.797526, 0.670224], "label": "O", "properties": {"magmom": 0.502}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.512352346611, 4.157818935282, 5.659933103712]}, {"abc": [0.773943, 0.202474, 0.829776], "label": "O", "properties": {"magmom": 0.502}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.0978908466110004, 1.615168064718, 7.007323896288001]}, {"abc": [0.726057, 0.202474, 0.329776], "label": "O", "properties": {"magmom": 0.502}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.658724653389, 1.190992064718, 2.7849048962880003]}, {"abc": [0.226057, 0.797526, 0.170224], "label": "O", "properties": {"magmom": 0.502}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0731861533890004, 3.733642935282, 1.437514103712]}, {"abc": [0.223475, 0.680978, 0.543499], "label": "O", "properties": {"magmom": 0.476}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0495064325750003, 3.52579203255, 4.589761008162]}, {"abc": [0.723475, 0.319022, 0.956501], "label": "O", "properties": {"magmom": 0.476}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.635044932575, 2.24719496745, 8.077495991838001]}, {"abc": [0.776525, 0.319022, 0.456501], "label": "O", "properties": {"magmom": 0.476}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1215705674250005, 1.82301896745, 3.855076991838]}, {"abc": [0.276525, 0.680978, 0.043499], "label": "O", "properties": {"magmom": 0.476}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5360320674250003, 3.10161603255, 0.3673420081620001]}, {"abc": [0.943904, 0.655525, 0.721021], "label": "O", "properties": {"magmom": 0.371}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.656616264608, 3.561842993367, 6.0889055395980005]}, {"abc": [0.443904, 0.344475, 0.778979], "label": "O", "properties": {"magmom": 0.371}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.071077764608001, 2.211144006633, 6.578351460402001]}, {"abc": [0.056096, 0.344475, 0.278979], "label": "O", "properties": {"magmom": 0.371}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.514460735392, 1.7869680066329998, 2.355932460402]}, {"abc": [0.556096, 0.655525, 0.221021], "label": "O", "properties": {"magmom": 0.371}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.0999992353920005, 3.1376669933670005, 1.8664865395980001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.58857200\n_cell_length_b 4.80148800\n_cell_length_c 8.73147829\n_cell_angle_alpha 89.73514445\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO4\n_chemical_formula_sum 'Ba4 O16'\n_cell_volume 360.06420323\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 Ba Ba0 1 0.36378300 0.23474200 0.67055500 1.0\n Ba Ba1 1 0.86378300 0.76525800 0.82944500 1.0\n Ba Ba2 1 0.63621700 0.76525800 0.32944500 1.0\n Ba Ba3 1 0.13621700 0.23474200 0.17055500 1.0\n O O4 1 0.49092300 0.72956600 0.62075200 1.0\n O O5 1 0.99092300 0.27043400 0.87924800 1.0\n O O6 1 0.50907700 0.27043400 0.37924800 1.0\n O O7 1 0.00907700 0.72956600 0.12075200 1.0\n O O8 1 0.70680400 0.23072600 0.66528300 1.0\n O O9 1 0.20680400 0.76927400 0.83471700 1.0\n O O10 1 0.29319600 0.76927400 0.33471700 1.0\n O O11 1 0.79319600 0.23072600 0.16528300 1.0\n O O12 1 0.79462100 0.08601300 0.56980600 1.0\n O O13 1 0.29462100 0.91398700 0.93019400 1.0\n O O14 1 0.20537900 0.91398700 0.43019400 1.0\n O O15 1 0.70537900 0.08601300 0.06980600 1.0\n O O16 1 0.04895800 0.28846300 0.73203300 1.0\n O O17 1 0.54895800 0.71153700 0.76796700 1.0\n O O18 1 0.95104200 0.71153700 0.26796700 1.0\n O O19 1 0.45104200 0.28846300 0.23203300 1.0\n", "composition": {"Ba": 4.0, "O": 16.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO4", "identifiers": {"materials_project_id": "mp-1182433"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7138639258139587, "energy_above_hull": 0.1195004285000012, "formation_energy_per_atom": -1.187949647, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 8.0008252, "volume": 360.0642032262095}, "record_id": "mp-1182433", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.588572, "alpha": 89.73514444951628, "b": 4.801488, "beta": 90.0, "c": 8.731478288884935, "gamma": 90.0, "matrix": [[8.588572, 0.0, 0.0], [0.0, 4.801488, 0.0], [0.0, 0.040362, 8.731385]], "pbc": [true, true, true], "volume": 360.0642032262095}, "properties": {}, "sites": [{"abc": [0.363783, 0.234742, 0.670555], "label": "Ba", "properties": {"magmom": 0.007}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.124376487876, 1.154175837006, 5.854873868675]}, {"abc": [0.863783, 0.765258, 0.829445], "label": "Ba", "properties": {"magmom": 0.007}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [7.4186624878759995, 3.707855162994, 7.242203631324999]}, {"abc": [0.636217, 0.765258, 0.329445], "label": "Ba", "properties": {"magmom": 0.007}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [5.464195512123999, 3.687674162994, 2.8765111313249996]}, {"abc": [0.136217, 0.234742, 0.170555], "label": "Ba", "properties": {"magmom": 0.007}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.169909512124, 1.1339948370060002, 1.489181368675]}, {"abc": [0.490923, 0.729566, 0.620752], "label": "O", "properties": {"magmom": 0.287}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.216327531956, 3.5280571864320005, 5.420024701519999]}, {"abc": [0.990923, 0.270434, 0.879248], "label": "O", "properties": {"magmom": 0.287}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.510613531955999, 1.333973813568, 7.67705279848]}, {"abc": [0.509077, 0.270434, 0.379248], "label": "O", "properties": {"magmom": 0.287}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.372244468043999, 1.313792813568, 3.3113602984799995]}, {"abc": [0.009077, 0.729566, 0.120752], "label": "O", "properties": {"magmom": 0.287}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.07795846804399999, 3.5078761864320005, 1.0543322015199998]}, {"abc": [0.706804, 0.230726, 0.665283], "label": "O", "properties": {"magmom": 0.488}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.070437043887999, 1.134680272734, 5.8088420069549995]}, {"abc": [0.206804, 0.769274, 0.834717], "label": "O", "properties": {"magmom": 0.488}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7761510438879997, 3.727350727266, 7.288235493045]}, {"abc": [0.293196, 0.769274, 0.334717], "label": "O", "properties": {"magmom": 0.488}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5181349561119997, 3.707169727266, 2.9225429930449995]}, {"abc": [0.793196, 0.230726, 0.165283], "label": "O", "properties": {"magmom": 0.488}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.812420956112, 1.114499272734, 1.443149506955]}, {"abc": [0.794621, 0.086013, 0.569806], "label": "O", "properties": {"magmom": 0.509}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.824659671211999, 0.43598889711600003, 4.97519556131]}, {"abc": [0.294621, 0.913987, 0.930194], "label": "O", "properties": {"magmom": 0.509}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5303736712119997, 4.426042102884, 8.121881938689999]}, {"abc": [0.205379, 0.913987, 0.430194], "label": "O", "properties": {"magmom": 0.509}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7639123287879999, 4.405861102884, 3.75618943869]}, {"abc": [0.705379, 0.086013, 0.069806], "label": "O", "properties": {"magmom": 0.509}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.0581983287879995, 0.415807897116, 0.60950306131]}, {"abc": [0.048958, 0.288463, 0.732033], "label": "O", "properties": {"magmom": 0.361}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.42047930797599997, 1.4145979488900002, 6.391661955705]}, {"abc": [0.548958, 0.711537, 0.767967], "label": "O", "properties": {"magmom": 0.361}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.714765307975999, 3.44743305111, 6.705415544295]}, {"abc": [0.951042, 0.711537, 0.267967], "label": "O", "properties": {"magmom": 0.361}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.168092692024, 3.42725205111, 2.339723044295]}, {"abc": [0.451042, 0.288463, 0.232033], "label": "O", "properties": {"magmom": 0.361}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8738066920239995, 1.3944169488900002, 2.025969455705]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09525900\n_cell_length_b 7.06975000\n_cell_length_c 10.78143000\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 BaO5\n_chemical_formula_sum 'Ba4 O20'\n_cell_volume 388.37090661\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 Ba Ba0 1 0.47569800 0.43712400 0.25000000 1.0\n Ba Ba1 1 0.52430200 0.56287600 0.75000000 1.0\n Ba Ba2 1 0.97569800 0.06287600 0.75000000 1.0\n Ba Ba3 1 0.02430200 0.93712400 0.25000000 1.0\n O O4 1 0.43960800 0.07185900 0.57978600 1.0\n O O5 1 0.56039200 0.92814100 0.42021400 1.0\n O O6 1 0.93960800 0.42814100 0.42021400 1.0\n O O7 1 0.56039200 0.92814100 0.07978600 1.0\n O O8 1 0.06039200 0.57185900 0.57978600 1.0\n O O9 1 0.43960800 0.07185900 0.92021400 1.0\n O O10 1 0.06039200 0.57185900 0.92021400 1.0\n O O11 1 0.93960800 0.42814100 0.07978600 1.0\n O O12 1 0.06484600 0.26922000 0.08620900 1.0\n O O13 1 0.93515400 0.73078000 0.91379100 1.0\n O O14 1 0.56484600 0.23078000 0.91379100 1.0\n O O15 1 0.93515400 0.73078000 0.58620900 1.0\n O O16 1 0.43515400 0.76922000 0.08620900 1.0\n O O17 1 0.06484600 0.26922000 0.41379100 1.0\n O O18 1 0.43515400 0.76922000 0.41379100 1.0\n O O19 1 0.56484600 0.23078000 0.58620900 1.0\n O O20 1 0.52796100 0.05900100 0.25000000 1.0\n O O21 1 0.47203900 0.94099900 0.75000000 1.0\n O O22 1 0.02796100 0.44099900 0.75000000 1.0\n O O23 1 0.97203900 0.55900100 0.25000000 1.0\n", "composition": {"Ba": 4.0, "O": 20.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO5", "identifiers": {"materials_project_id": "mp-1214539"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7168076853073524, "energy_above_hull": 0.27832706145833264, "formation_energy_per_atom": -0.813437367083333, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0015674, "volume": 388.3709066148558}, "record_id": "mp-1214539", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.095259, "alpha": 90.0, "b": 7.06975, "beta": 90.0, "c": 10.78143, "gamma": 90.0, "matrix": [[5.095259, 0.0, 0.0], [0.0, 7.06975, 0.0], [0.0, 0.0, 10.78143]], "pbc": [true, true, true], "volume": 388.3709066148558}, "properties": {}, "sites": [{"abc": [0.475698, 0.437124, 0.25], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.4238045157820003, 3.090357399, 2.6953575]}, {"abc": [0.524302, 0.562876, 0.75], "label": "Ba", "properties": {"magmom": -0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [2.6714544842180006, 3.9793926010000003, 8.0860725]}, {"abc": [0.975698, 0.062876, 0.75], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [4.971434015782, 0.444517601, 8.0860725]}, {"abc": [0.024302, 0.937124, 0.25], "label": "Ba", "properties": {"magmom": 0.0}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.12382498421800002, 6.625232399, 2.6953575]}, {"abc": [0.439608, 0.071859, 0.579786], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2399166184720003, 0.5080251652500001, 6.25092217398]}, {"abc": [0.560392, 0.928141, 0.420214], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855342381528, 6.56172483475, 4.53050782602]}, {"abc": [0.939608, 0.428141, 0.420214], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.787546118472, 3.02684983475, 4.53050782602]}, {"abc": [0.560392, 0.928141, 0.079786], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.855342381528, 6.56172483475, 0.86020717398]}, {"abc": [0.060392, 0.571859, 0.579786], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.307712881528, 4.04290016525, 6.25092217398]}, {"abc": [0.439608, 0.071859, 0.920214], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2399166184720003, 0.5080251652500001, 9.92122282602]}, {"abc": [0.060392, 0.571859, 0.920214], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.307712881528, 4.04290016525, 9.92122282602]}, {"abc": [0.939608, 0.428141, 0.079786], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.787546118472, 3.02684983475, 0.86020717398]}, {"abc": [0.064846, 0.26922, 0.086209], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33040716511400003, 1.9033180950000002, 0.9294562988699999]}, {"abc": [0.935154, 0.73078, 0.913791], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7648518348860005, 5.166431905, 9.851973701130001]}, {"abc": [0.564846, 0.23078, 0.913791], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.878036665114, 1.631556905, 9.851973701130001]}, {"abc": [0.935154, 0.73078, 0.586209], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.7648518348860005, 5.166431905, 6.32017129887]}, {"abc": [0.435154, 0.76922, 0.086209], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2172223348860003, 5.438193095, 0.9294562988699999]}, {"abc": [0.064846, 0.26922, 0.413791], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33040716511400003, 1.9033180950000002, 4.46125870113]}, {"abc": [0.435154, 0.76922, 0.413791], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2172223348860003, 5.438193095, 4.46125870113]}, {"abc": [0.564846, 0.23078, 0.586209], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.878036665114, 1.631556905, 6.32017129887]}, {"abc": [0.527961, 0.059001, 0.25], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.690098036899, 0.41712231974999997, 2.6953575]}, {"abc": [0.472039, 0.940999, 0.75], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4051609631010002, 6.65262768025, 8.0860725]}, {"abc": [0.027961, 0.440999, 0.75], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.14246853689900002, 3.1177526802499997, 8.0860725]}, {"abc": [0.972039, 0.559001, 0.25], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9527904631010005, 3.95199731975, 2.6953575]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_BaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31749873\n_cell_length_b 6.31749873\n_cell_length_c 6.52719428\n_cell_angle_alpha 88.90049331\n_cell_angle_beta 88.90049331\n_cell_angle_gamma 104.77988154\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO6\n_chemical_formula_sum 'Ba2 O12'\n_cell_volume 251.76160139\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 Ba Ba0 1 0.18244500 0.81755500 0.75000000 1.0\n Ba Ba1 1 0.81755500 0.18244500 0.25000000 1.0\n O O2 1 0.92684700 0.77012500 0.13364400 1.0\n O O3 1 0.22987500 0.07315300 0.36635600 1.0\n O O4 1 0.07315300 0.22987500 0.86635600 1.0\n O O5 1 0.77012500 0.92684700 0.63364400 1.0\n O O6 1 0.78686300 0.59826200 0.07039700 1.0\n O O7 1 0.40173800 0.21313700 0.42960300 1.0\n O O8 1 0.21313700 0.40173800 0.92960300 1.0\n O O9 1 0.59826200 0.78686300 0.57039700 1.0\n O O10 1 0.90514000 0.47541800 0.55497800 1.0\n O O11 1 0.52458200 0.09486000 0.94502200 1.0\n O O12 1 0.09486000 0.52458200 0.44502200 1.0\n O O13 1 0.47541800 0.90514000 0.05497800 1.0\n", "composition": {"Ba": 2.0, "O": 12.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO6", "identifiers": {"materials_project_id": "mp-1182164"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.0778531694699605, "energy_above_hull": 0.06254287999999875, "formation_energy_per_atom": -0.875160372142858, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 7.7211739, "volume": 251.76160138917245}, "record_id": "mp-1182164", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.3174987290417395, "alpha": 88.9004933138798, "b": 6.3174987290417395, "beta": 88.9004933138798, "c": 6.527194280887462, "gamma": 104.77988154056503, "matrix": [[5.004612, 3.85547, 0.0], [-5.004612, 3.85547, 0.0], [0.0, 0.205231, 6.523967]], "pbc": [true, true, true], "volume": 251.76160138917245}, "properties": {}, "sites": [{"abc": [0.182445, 0.817555, 0.75], "label": "Ba", "properties": {"magmom": -0.002}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-3.1784791273200006, 4.00939325, 4.89297525]}, {"abc": [0.817555, 0.182445, 0.25], "label": "Ba", "properties": {"magmom": -0.002}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.1784791273200006, 3.90677775, 1.63099175]}, {"abc": [0.926847, 0.770125, 0.133644], "label": "O", "properties": {"magmom": -0.587}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7843328018640006, 6.570052528603999, 0.8718890457480001]}, {"abc": [0.229875, 0.073153, 0.366356], "label": "O", "properties": {"magmom": -0.596}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.784332801864, 1.2435029713959997, 2.390094454252]}, {"abc": [0.073153, 0.229875, 0.866356], "label": "O", "properties": {"magmom": -0.587}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.784332801864, 1.346118471396, 5.652077954252]}, {"abc": [0.770125, 0.926847, 0.633644], "label": "O", "properties": {"magmom": -0.596}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7843328018640006, 6.672668028603999, 4.133872545748]}, {"abc": [0.786863, 0.598262, 0.070397], "label": "O", "properties": {"magmom": -0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9438748278119999, 5.354755530457, 0.459267704899]}, {"abc": [0.401738, 0.213137, 0.429603], "label": "O", "properties": {"magmom": -0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9438748278119997, 2.458799969543, 2.802715795101]}, {"abc": [0.213137, 0.401738, 0.929603], "label": "O", "properties": {"magmom": -0.608}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9438748278119997, 2.561415469543, 6.064699295101]}, {"abc": [0.598262, 0.786863, 0.570397], "label": "O", "properties": {"magmom": -0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9438748278119999, 5.457371030457001, 3.721251204899]}, {"abc": [0.90514, 0.475418, 0.554978], "label": "O", "properties": {"magmom": -0.432}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1505918778639996, 5.436598642178, 3.6206581577259995]}, {"abc": [0.524582, 0.09486, 0.945022], "label": "O", "properties": {"magmom": -0.424}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1505918778639996, 2.5821878578219994, 6.165292342274]}, {"abc": [0.09486, 0.524582, 0.445022], "label": "O", "properties": {"magmom": -0.432}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1505918778639996, 2.4795723578219997, 2.903308842274]}, {"abc": [0.475418, 0.90514, 0.054978], "label": "O", "properties": {"magmom": -0.424}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.1505918778639996, 5.333983142178, 0.358674657726]}], "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_BaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59817123\n_cell_length_b 5.59822628\n_cell_length_c 8.04750398\n_cell_angle_alpha 89.54106846\n_cell_angle_beta 89.54130320\n_cell_angle_gamma 64.66308749\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO6\n_chemical_formula_sum 'Ba2 O12'\n_cell_volume 227.93658795\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 Ba Ba0 1 0.21879171 0.78121120 0.75000124 1.0\n Ba Ba1 1 0.78120829 0.21878880 0.24999876 1.0\n O O2 1 0.78118529 0.89627237 0.52863424 1.0\n O O3 1 0.10374009 0.21882875 0.97135809 1.0\n O O4 1 0.21881471 0.10372763 0.47136576 1.0\n O O5 1 0.89625991 0.78117125 0.02864191 1.0\n O O6 1 0.64412879 0.94421988 0.66245002 1.0\n O O7 1 0.05579436 0.35586229 0.83755908 1.0\n O O8 1 0.35587121 0.05578012 0.33754998 1.0\n O O9 1 0.94420564 0.64413771 0.16244092 1.0\n O O10 1 0.60902864 0.47598196 0.54387524 1.0\n O O11 1 0.52402484 0.39097656 0.95611989 1.0\n O O12 1 0.39097136 0.52401904 0.45612476 1.0\n O O13 1 0.47597516 0.60902344 0.04388011 1.0\n", "composition": {"Ba": 2.0, "O": 12.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO6", "identifiers": {"materials_project_id": "mp-1182169"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0524, "density": 3.399564983190849, "energy_above_hull": 0.03947721214285682, "formation_energy_per_atom": -0.8982260400000003, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 7.9999999, "volume": 227.93658795108132}, "record_id": "mp-1182169", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.598171233626827, "alpha": 89.54106846005341, "b": 5.59822628268496, "beta": 89.54130319764334, "c": 8.04750397639919, "gamma": 64.66308748789132, "matrix": [[2.99399075, 4.72949457, -0.08614907], [-2.99403993, 4.7295289, -0.08613242], [-7.77e-06, 0.22279527, 8.04441934]], "pbc": [true, true, true], "volume": 227.93658795108132}, "properties": {}, "sites": [{"abc": [0.21879171, 0.7812112, 0.75000124], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [-1.6839229981561683, 4.896631880575829, 5.947188166552667]}, {"abc": [0.78120829, 0.2187888, 0.24999876], "label": "Ba", "properties": {}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [1.6838660481561682, 4.785186859424171, 1.9249496834473319]}, {"abc": [0.78118529, 0.89627237, 0.52863424], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.34461783912771127, 8.051334871637414, 4.108059009603786]}, {"abc": [0.10374009, 0.21882875, 0.97135809], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.34459269292017936, 1.7420090775504204, 7.786226443183168]}, {"abc": [0.21881471, 0.10372763, 0.47136576], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3445608891277114, 1.6304838683625869, 3.764078840396214]}, {"abc": [0.89625991, 0.78117125, 0.02864191], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3445357429201797, 7.93980966244958, 0.08591140681683068]}, {"abc": [0.64412879, 0.94421988, 0.66245002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.898521531587771, 7.659709556167607, 5.192206713176152]}, {"abc": [0.05579436, 0.35586229, 0.83755908], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8984246159331213, 2.133544309001358, 6.702218549094919]}, {"abc": [0.35587121, 0.05578012, 0.33754998], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8984645815877712, 2.0221091838323924, 2.679931136823848]}, {"abc": [0.94420564, 0.64413771, 0.16244092], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.898367665933121, 7.548274430998641, 1.1699193009050795]}, {"abc": [0.60902864, 0.47598196, 0.54387524], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39831289453480245, 5.252740912495243, 4.281695770172633]}, {"abc": [0.52402484, 0.39097656, 0.95611989], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.39831866234464414, 4.540526564112623, 7.612609324575697]}, {"abc": [0.39097136, 0.52401904, 0.45612476], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.3983728385747324, 4.429082557033657, 3.590441993694946]}, {"abc": [0.47597516, 0.60902344, 0.04388011], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.3983756123446437, 5.1412921758873775, 0.2595285254243014]}], "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_BaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62101500\n_cell_length_b 8.15325000\n_cell_length_c 17.66921800\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 BaO6\n_chemical_formula_sum 'Ba8 O48'\n_cell_volume 953.83369445\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 Ba Ba0 1 0.53867700 0.26737900 0.87136700 1.0\n Ba Ba1 1 0.96132300 0.73262100 0.37136700 1.0\n Ba Ba2 1 0.03867700 0.23262100 0.12863300 1.0\n Ba Ba3 1 0.46132300 0.76737900 0.62863300 1.0\n Ba Ba4 1 0.46132300 0.73262100 0.12863300 1.0\n Ba Ba5 1 0.03867700 0.26737900 0.62863300 1.0\n Ba Ba6 1 0.96132300 0.76737900 0.87136700 1.0\n Ba Ba7 1 0.53867700 0.23262100 0.37136700 1.0\n O O8 1 0.81769500 0.47581800 0.79480900 1.0\n O O9 1 0.68230500 0.52418200 0.29480900 1.0\n O O10 1 0.31769500 0.02418200 0.20519100 1.0\n O O11 1 0.18230500 0.97581800 0.70519100 1.0\n O O12 1 0.18230500 0.52418200 0.20519100 1.0\n O O13 1 0.31769500 0.47581800 0.70519100 1.0\n O O14 1 0.68230500 0.97581800 0.79480900 1.0\n O O15 1 0.81769500 0.02418200 0.29480900 1.0\n O O16 1 0.85619100 0.32446300 0.77302900 1.0\n O O17 1 0.64380900 0.67553700 0.27302900 1.0\n O O18 1 0.35619100 0.17553700 0.22697100 1.0\n O O19 1 0.14380900 0.82446300 0.72697100 1.0\n O O20 1 0.14380900 0.67553700 0.22697100 1.0\n O O21 1 0.35619100 0.32446300 0.72697100 1.0\n O O22 1 0.64380900 0.82446300 0.77302900 1.0\n O O23 1 0.85619100 0.17553700 0.27302900 1.0\n O O24 1 0.78354900 0.03602700 0.95703800 1.0\n O O25 1 0.71645100 0.96397300 0.45703800 1.0\n O O26 1 0.28354900 0.46397300 0.04296200 1.0\n O O27 1 0.21645100 0.53602700 0.54296200 1.0\n O O28 1 0.21645100 0.96397300 0.04296200 1.0\n O O29 1 0.28354900 0.03602700 0.54296200 1.0\n O O30 1 0.71645100 0.53602700 0.95703800 1.0\n O O31 1 0.78354900 0.46397300 0.45703800 1.0\n O O32 1 0.87081100 0.17196500 0.97693300 1.0\n O O33 1 0.62918900 0.82803500 0.47693300 1.0\n O O34 1 0.37081100 0.32803500 0.02306700 1.0\n O O35 1 0.12918900 0.67196500 0.52306700 1.0\n O O36 1 0.12918900 0.82803500 0.02306700 1.0\n O O37 1 0.37081100 0.17196500 0.52306700 1.0\n O O38 1 0.62918900 0.67196500 0.97693300 1.0\n O O39 1 0.87081100 0.32803500 0.47693300 1.0\n O O40 1 0.17721600 0.46655100 0.88081700 1.0\n O O41 1 0.32278400 0.53344900 0.38081700 1.0\n O O42 1 0.67721600 0.03344900 0.11918300 1.0\n O O43 1 0.82278400 0.96655100 0.61918300 1.0\n O O44 1 0.82278400 0.53344900 0.11918300 1.0\n O O45 1 0.67721600 0.46655100 0.61918300 1.0\n O O46 1 0.32278400 0.96655100 0.88081700 1.0\n O O47 1 0.17721600 0.03344900 0.38081700 1.0\n O O48 1 0.18254900 0.07335600 0.86454300 1.0\n O O49 1 0.31745100 0.92664400 0.36454300 1.0\n O O50 1 0.68254900 0.42664400 0.13545700 1.0\n O O51 1 0.81745100 0.57335600 0.63545700 1.0\n O O52 1 0.81745100 0.92664400 0.13545700 1.0\n O O53 1 0.68254900 0.07335600 0.63545700 1.0\n O O54 1 0.31745100 0.57335600 0.86454300 1.0\n O O55 1 0.18254900 0.42664400 0.36454300 1.0\n", "composition": {"Ba": 8.0, "O": 48.0}, "description": "", "elements": ["Ba", "O"], "formula": "BaO6", "identifiers": {"materials_project_id": "mp-1198787"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2495612067044752, "energy_above_hull": 0.04351491035714172, "formation_energy_per_atom": -0.8941883417857152, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 32.0531776, "volume": 953.8336944542034}, "record_id": "mp-1198787", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.621015, "alpha": 90.0, "b": 8.15325, "beta": 90.0, "c": 17.669218, "gamma": 90.0, "matrix": [[6.621015, 0.0, 0.0], [0.0, 8.15325, 0.0], [0.0, 0.0, 17.669218]], "pbc": [true, true, true], "volume": 953.8336944542034}, "properties": {}, "sites": [{"abc": [0.538677, 0.267379, 0.871367], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.5665884971549997, 2.18000783175, 15.396373481006]}, {"abc": [0.961323, 0.732621, 0.371367], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.3649340028450005, 5.97324216825, 6.5617644810060005]}, {"abc": [0.038677, 0.232621, 0.128633], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.256080997155, 1.89661716825, 2.272844518994]}, {"abc": [0.461323, 0.767379, 0.628633], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.0544265028449997, 6.25663283175, 11.107453518994001]}, {"abc": [0.461323, 0.732621, 0.128633], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.0544265028449997, 5.97324216825, 2.272844518994]}, {"abc": [0.038677, 0.267379, 0.628633], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [0.256080997155, 2.18000783175, 11.107453518994001]}, {"abc": [0.961323, 0.767379, 0.871367], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [6.3649340028450005, 6.25663283175, 15.396373481006]}, {"abc": [0.538677, 0.232621, 0.371367], "label": "Ba", "properties": {"magmom": -0.008}, "species": [{"element": "Ba", "occu": 1.0}], "xyz": [3.5665884971549997, 1.89661716825, 6.5617644810060005]}, {"abc": [0.817695, 0.475818, 0.794809], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.413970860425, 3.8794631085, 14.043653489362]}, {"abc": [0.682305, 0.524182, 0.294809], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.517551639575, 4.2737868915, 5.209044489362]}, {"abc": [0.317695, 0.024182, 0.205191], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.103463360425, 0.1971618915, 3.6255645106380006]}, {"abc": [0.182305, 0.975818, 0.705191], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.207044139575, 7.9560881084999995, 12.460173510638]}, {"abc": [0.182305, 0.524182, 0.205191], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.207044139575, 4.2737868915, 3.6255645106380006]}, {"abc": [0.317695, 0.475818, 0.705191], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.103463360425, 3.8794631085, 12.460173510638]}, {"abc": [0.682305, 0.975818, 0.794809], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.517551639575, 7.9560881084999995, 14.043653489362]}, {"abc": [0.817695, 0.024182, 0.294809], "label": "O", "properties": {"magmom": 0.534}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.413970860425, 0.1971618915, 5.209044489362]}, {"abc": [0.856191, 0.324463, 0.773029], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.668853453865, 2.64542795475, 13.658817921322]}, {"abc": [0.643809, 0.675537, 0.273029], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.262669046135, 5.50782204525, 4.8242089213220005]}, {"abc": [0.356191, 0.175537, 0.226971], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.358345953865, 1.43119704525, 4.010400078678]}, {"abc": [0.143809, 0.824463, 0.726971], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9521615461349999, 6.72205295475, 12.845009078678002]}, {"abc": [0.143809, 0.675537, 0.226971], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9521615461349999, 5.50782204525, 4.010400078678]}, {"abc": [0.356191, 0.324463, 0.726971], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.358345953865, 2.64542795475, 12.845009078678002]}, {"abc": [0.643809, 0.824463, 0.773029], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.262669046135, 6.72205295475, 13.658817921322]}, {"abc": [0.856191, 0.175537, 0.273029], "label": "O", "properties": {"magmom": 0.482}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.668853453865, 1.43119704525, 4.8242089213220005]}, {"abc": [0.783549, 0.036027, 0.957038], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.187889682235, 0.29373713775000004, 16.910113056284]}, {"abc": [0.716451, 0.963973, 0.457038], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743632817765, 7.85951286225, 8.075504056284]}, {"abc": [0.283549, 0.463973, 0.042962], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8773821822349999, 3.78288786225, 0.759104943716]}, {"abc": [0.216451, 0.536027, 0.542962], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.433125317765, 4.37036213775, 9.593713943715999]}, {"abc": [0.216451, 0.963973, 0.042962], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.433125317765, 7.85951286225, 0.759104943716]}, {"abc": [0.283549, 0.036027, 0.542962], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8773821822349999, 0.29373713775000004, 9.593713943715999]}, {"abc": [0.716451, 0.536027, 0.957038], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743632817765, 4.37036213775, 16.910113056284]}, {"abc": [0.783549, 0.463973, 0.457038], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.187889682235, 3.78288786225, 8.075504056284]}, {"abc": [0.870811, 0.171965, 0.976933], "label": "O", "properties": {"magmom": 0.566}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.765652693165, 1.4020736362500001, 17.261642148394003]}, {"abc": [0.629189, 0.828035, 0.476933], "label": "O", "properties": {"magmom": 0.566}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1658698068349995, 6.75117636375, 8.427033148394]}, {"abc": [0.370811, 0.328035, 0.023067], "label": "O", "properties": {"magmom": 0.566}, "species": [{"element": "O", 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Xet Storage Details

Size:: 316 kB
Xet hash:: d2b21615d606a66cc7de1d1e4eebc28d610dadd1dded15bb54e07c104b6d7bd5

Xet efficiently stores files, intelligently splitting them into unique chunks and accelerating uploads and downloads. More info.