Buckets:
| {"cif": "# generated using pymatgen\ndata_Sr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57765300\n_cell_length_b 4.57765300\n_cell_length_c 4.57765300\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 Sr2O3\n_chemical_formula_sum 'Sr2 O3'\n_cell_volume 95.92429284\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 Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0\n Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0\n O O2 1 0.50000000 0.50000000 0.00000000 1.0\n O O3 1 0.50000000 0.00000000 0.50000000 1.0\n O O4 1 0.00000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 3.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "Sr2O3", "identifiers": {"materials_project_id": "mp-1187089"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.8644616686710793, "energy_above_hull": 0.6050530499999986, "formation_energy_per_atom": -1.9478838410000001, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0003871, "volume": 95.92429284021141}, "record_id": "mp-1187089", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.577653, "alpha": 90.0, "b": 4.577653, "beta": 90.0, "c": 4.577653, "gamma": 90.0, "matrix": [[4.577653, 0.0, 0.0], [0.0, 4.577653, 0.0], [0.0, 0.0, 4.577653]], "pbc": [true, true, true], "volume": 95.92429284021141}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Sr", "properties": {"magmom": 0.017}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Sr", "properties": {"magmom": -0.093}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.2888265, 2.2888265, 2.2888265]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.724}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2888265, 2.2888265, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.576}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2888265, 0.0, 2.2888265]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.338}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.2888265, 2.2888265]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65402314\n_cell_length_b 3.65402336\n_cell_length_c 3.65402447\n_cell_angle_alpha 59.99998989\n_cell_angle_beta 59.99998788\n_cell_angle_gamma 59.99998865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO\n_chemical_formula_sum 'Sr1 O1'\n_cell_volume 34.49840026\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 Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0\n O O1 1 -0.00000000 -0.00000000 0.00000000 1.0\n", "composition": {"O": 1.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO", "identifiers": {"materials_project_id": "mp-2472"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.276, "density": 4.987595387559458, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.0756235274999995, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 34.49840025661019}, "record_id": "mp-2472", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6540231413584405, "alpha": 59.99998989048359, "b": 3.6540233632918797, "beta": 59.999987881327705, "c": 3.65402447, "gamma": 59.999988651042365, "matrix": [[3.16447648, 0.0, 1.82701224], [1.05482583, 2.98349719, 1.82701224], [0.0, -0.0, 3.65402447]], "pbc": [true, true, true], "volume": 34.49840025661019}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.109651155, 1.491748595, 3.654024475]}, {"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": "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_SrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55329251\n_cell_length_b 3.55328367\n_cell_length_c 6.21730398\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99993003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO\n_chemical_formula_sum 'Sr2 O2'\n_cell_volume 67.98199105\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 Sr Sr0 1 0.33332572 0.66669022 0.25000000 1.0\n Sr Sr1 1 0.66667428 0.33336550 0.75000000 1.0\n O O2 1 -0.00000000 0.00002164 -0.00000000 1.0\n O O3 1 -0.00000000 0.00002164 0.50000000 1.0\n", "composition": {"O": 2.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO", "identifiers": {"materials_project_id": "mp-754282"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9393000000000002, "density": 5.062048325699866, "energy_above_hull": 0.09260482999999908, "formation_energy_per_atom": -2.9830186975000004, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 67.98199105468234}, "record_id": "mp-754282", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.553292510002614, "alpha": 90.0, "b": 3.553283670427679, "beta": 90.0, "c": 6.21730398, "gamma": 119.99993003307571, "matrix": [[3.55329251, 4.31e-06, 0.0], [-1.77664181, 3.07723394, -0.0], [-0.0, 0.0, 6.21730398]], "pbc": [true, true, true], "volume": 67.98199105468234}, "properties": {}, "sites": [{"abc": [0.33332572, 0.66669022, 0.25], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [-6.593490374129374e-05, 2.05156320908392, 1.554325995]}, {"abc": [0.66667428, 0.3333655, 0.75], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.7766176404220877, 1.0258465043912168, 4.6629779849999995]}, {"abc": [-0.0, 2.164e-05, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.84465287684e-05, 6.65913424616e-05, 0.0]}, {"abc": [-0.0, 2.164e-05, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.84465287684e-05, 6.65913424616e-05, 3.10865199]}], "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_SrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27538696\n_cell_length_b 4.27554557\n_cell_length_c 5.15559499\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00121976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO\n_chemical_formula_sum 'Sr2 O2'\n_cell_volume 81.61520102\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 Sr Sr0 1 0.33334131 0.66672118 0.93812770 1.0\n Sr Sr1 1 0.66665869 0.33337882 0.43812770 1.0\n O O2 1 0.33334050 0.66671983 0.43687230 1.0\n O O3 1 0.66665950 0.33338017 0.93687230 1.0\n", "composition": {"O": 2.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO", "identifiers": {"materials_project_id": "mp-754824"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.5667, "density": 4.2164709475584345, "energy_above_hull": 0.08798647749999944, "formation_energy_per_atom": -2.98763705, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 81.61520102382464}, "record_id": "mp-754824", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.275386960973138, "alpha": 90.0, "b": 4.275545570264736, "beta": 90.0, "c": 5.15559499, "gamma": 120.00121975737424, "matrix": [[4.27538696, -9.122e-05, 0.0], [-2.13777261, 3.70273118, 0.0], [0.0, 0.0, 5.15559499]], "pbc": [true, true, true], "volume": 81.61520102382464}, "properties": {}, "sites": [{"abc": [0.33334131, 0.66672118, 0.9381277], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [-0.000135187107562329, 2.4686588941580943, 4.836606470100223]}, {"abc": [0.66665869, 0.33337882, 0.4381277], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.137535759846562, 1.234351338959906, 2.258808975100223]}, {"abc": [0.3333405, 0.66671983, 0.4368723], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.00013576417797644957, 2.468653895544889, 2.252336641149777]}, {"abc": [0.6666595, 0.33338017, 0.9368723], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.137536336916976, 1.2343563375731104, 4.830134136149777]}], "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_SrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14170400\n_cell_length_b 3.14170400\n_cell_length_c 3.14170400\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 SrO\n_chemical_formula_sum 'Sr1 O1'\n_cell_volume 31.00957363\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 Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 1.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO", "identifiers": {"materials_project_id": "mp-1009819"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7434000000000003, "density": 5.548740012965592, "energy_above_hull": 0.4153788699999996, "formation_energy_per_atom": -2.6602446575, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0011184, "volume": 31.009573632210476}, "record_id": "mp-1009819", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.141704, "alpha": 90.0, "b": 3.141704, "beta": 90.0, "c": 3.141704, "gamma": 90.0, "matrix": [[3.141704, 0.0, 0.0], [0.0, 3.141704, 0.0], [0.0, 0.0, 3.141704]], "pbc": [true, true, true], "volume": 31.009573632210476}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.570852, 1.570852, 1.570852]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75881000\n_cell_length_b 5.75881000\n_cell_length_c 5.08498100\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 SrO10\n_chemical_formula_sum 'Sr1 O10'\n_cell_volume 168.63776384\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 Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0\n O O1 1 0.00000000 0.00000000 0.87654200 1.0\n O O2 1 0.00000000 0.00000000 0.12345800 1.0\n O O3 1 0.71247100 0.71247100 0.62584200 1.0\n O O4 1 0.28752900 0.28752900 0.62584200 1.0\n O O5 1 0.71247100 0.28752900 0.62584200 1.0\n O O6 1 0.28752900 0.71247100 0.62584200 1.0\n O O7 1 0.28752900 0.28752900 0.37415800 1.0\n O O8 1 0.71247100 0.71247100 0.37415800 1.0\n O O9 1 0.28752900 0.71247100 0.37415800 1.0\n O O10 1 0.71247100 0.28752900 0.37415800 1.0\n", "composition": {"O": 10.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1179197"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.438200742535518, "energy_above_hull": 0.1005739709090907, "formation_energy_per_atom": -0.5006476109090912, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0033991, "volume": 168.63776383890882}, "record_id": "mp-1179197", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.75881, "alpha": 90.0, "b": 5.75881, "beta": 90.0, "c": 5.084981, "gamma": 90.0, "matrix": [[5.75881, 0.0, 0.0], [0.0, 5.75881, 0.0], [0.0, 0.0, 5.084981]], "pbc": [true, true, true], "volume": 168.63776383890882}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.879405, 2.879405, 0.0]}, {"abc": [0.0, 0.0, 0.876542], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 4.457199415702]}, {"abc": [0.0, 0.0, 0.123458], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.627781584298]}, {"abc": [0.712471, 0.712471, 0.625842], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1029851195100004, 4.1029851195100004, 3.182394679002]}, {"abc": [0.287529, 0.287529, 0.625842], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.65582488049, 1.65582488049, 3.182394679002]}, {"abc": [0.712471, 0.287529, 0.625842], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1029851195100004, 1.65582488049, 3.182394679002]}, {"abc": [0.287529, 0.712471, 0.625842], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.65582488049, 4.1029851195100004, 3.182394679002]}, {"abc": [0.287529, 0.287529, 0.374158], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.65582488049, 1.65582488049, 1.9025863209979998]}, {"abc": [0.712471, 0.712471, 0.374158], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1029851195100004, 4.1029851195100004, 1.9025863209979998]}, {"abc": [0.287529, 0.712471, 0.374158], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.65582488049, 4.1029851195100004, 1.9025863209979998]}, {"abc": [0.712471, 0.287529, 0.374158], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1029851195100004, 1.65582488049, 1.9025863209979998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.88267700\n_cell_length_b 6.88267700\n_cell_length_c 11.78276600\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 SrO10\n_chemical_formula_sum 'Sr4 O40'\n_cell_volume 558.16426770\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 Sr Sr0 1 0.50000000 0.50000000 0.75000000 1.0\n Sr Sr1 1 0.50000000 0.50000000 0.25000000 1.0\n Sr Sr2 1 0.00000000 0.00000000 0.25000000 1.0\n Sr Sr3 1 0.00000000 0.00000000 0.75000000 1.0\n O O4 1 0.00000000 0.50000000 0.61871200 1.0\n O O5 1 0.00000000 0.50000000 0.11871200 1.0\n O O6 1 0.50000000 0.00000000 0.38128800 1.0\n O O7 1 0.50000000 0.00000000 0.88128800 1.0\n O O8 1 0.00000000 0.50000000 0.86655500 1.0\n O O9 1 0.00000000 0.50000000 0.36655500 1.0\n O O10 1 0.50000000 0.00000000 0.13344500 1.0\n O O11 1 0.50000000 0.00000000 0.63344500 1.0\n O O12 1 0.74489500 0.65326200 0.60026800 1.0\n O O13 1 0.74489500 0.34673800 0.10026800 1.0\n O O14 1 0.75510500 0.84673800 0.39973200 1.0\n O O15 1 0.24489500 0.84673800 0.89973200 1.0\n O O16 1 0.25510500 0.34673800 0.60026800 1.0\n O O17 1 0.25510500 0.65326200 0.10026800 1.0\n O O18 1 0.24489500 0.15326200 0.39973200 1.0\n O O19 1 0.75510500 0.15326200 0.89973200 1.0\n O O20 1 0.65326200 0.25510500 0.39973200 1.0\n O O21 1 0.34673800 0.25510500 0.89973200 1.0\n O O22 1 0.15326200 0.75510500 0.60026800 1.0\n O O23 1 0.84673800 0.75510500 0.10026800 1.0\n O O24 1 0.34673800 0.74489500 0.39973200 1.0\n O O25 1 0.65326200 0.74489500 0.89973200 1.0\n O O26 1 0.84673800 0.24489500 0.60026800 1.0\n O O27 1 0.15326200 0.24489500 0.10026800 1.0\n O O28 1 0.74655400 0.66076200 0.39619700 1.0\n O O29 1 0.74655400 0.33923800 0.89619700 1.0\n O O30 1 0.75344600 0.83923800 0.60380300 1.0\n O O31 1 0.24655400 0.83923800 0.10380300 1.0\n O O32 1 0.25344600 0.33923800 0.39619700 1.0\n O O33 1 0.25344600 0.66076200 0.89619700 1.0\n O O34 1 0.24655400 0.16076200 0.60380300 1.0\n O O35 1 0.75344600 0.16076200 0.10380300 1.0\n O O36 1 0.66076200 0.25344600 0.60380300 1.0\n O O37 1 0.33923800 0.25344600 0.10380300 1.0\n O O38 1 0.16076200 0.75344600 0.39619700 1.0\n O O39 1 0.83923800 0.75344600 0.89619700 1.0\n O O40 1 0.33923800 0.74655400 0.60380300 1.0\n O O41 1 0.66076200 0.74655400 0.10380300 1.0\n O O42 1 0.83923800 0.24655400 0.39619700 1.0\n O O43 1 0.16076200 0.24655400 0.89619700 1.0\n", "composition": {"O": 40.0, "Sr": 4.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1179215"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.9466072610073457, "energy_above_hull": 0.470367776363636, "formation_energy_per_atom": -0.1308538054545455, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0368252, "volume": 558.1642677022261}, "record_id": "mp-1179215", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.882677, "alpha": 90.0, "b": 6.882677, "beta": 90.0, "c": 11.782766, "gamma": 90.0, "matrix": [[6.882677, 0.0, 0.0], [0.0, 6.882677, 0.0], [0.0, 0.0, 11.782766]], "pbc": [true, true, true], "volume": 558.1642677022261}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.75], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.4413385, 3.4413385, 8.8370745]}, {"abc": [0.5, 0.5, 0.25], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.4413385, 3.4413385, 2.9456915]}, {"abc": [0.0, 0.0, 0.25], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 2.9456915]}, {"abc": [0.0, 0.0, 0.75], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 8.8370745]}, {"abc": [0.0, 0.5, 0.618712], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4413385, 7.290138717392001]}, {"abc": [0.0, 0.5, 0.118712], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4413385, 1.398755717392]}, {"abc": [0.5, 0.0, 0.381288], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4413385, 0.0, 4.492627282608001]}, {"abc": [0.5, 0.0, 0.881288], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4413385, 0.0, 10.384010282608]}, {"abc": [0.0, 0.5, 0.866555], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4413385, 10.21041479113]}, {"abc": [0.0, 0.5, 0.366555], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4413385, 4.3190317911300005]}, {"abc": [0.5, 0.0, 0.133445], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4413385, 0.0, 1.5723512088700002]}, {"abc": [0.5, 0.0, 0.633445], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4413385, 0.0, 7.463734208870001]}, {"abc": [0.744895, 0.653262, 0.600268], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.126871683915, 4.496191342374, 7.072817381288001]}, {"abc": [0.744895, 0.346738, 0.100268], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.126871683915, 2.386485657626, 1.181434381288]}, {"abc": [0.755105, 0.846738, 0.399732], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.197143816085, 5.827824157626, 4.709948618712]}, {"abc": [0.244895, 0.846738, 0.899732], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.685533183915, 5.827824157626, 10.601331618712]}, {"abc": [0.255105, 0.346738, 0.600268], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7558053160850002, 2.386485657626, 7.072817381288001]}, {"abc": [0.255105, 0.653262, 0.100268], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7558053160850002, 4.496191342374, 1.181434381288]}, {"abc": [0.244895, 0.153262, 0.399732], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.685533183915, 1.054852842374, 4.709948618712]}, {"abc": [0.755105, 0.153262, 0.899732], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.197143816085, 1.054852842374, 10.601331618712]}, {"abc": [0.653262, 0.255105, 0.399732], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.496191342374, 1.7558053160850002, 4.709948618712]}, {"abc": [0.346738, 0.255105, 0.899732], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.386485657626, 1.7558053160850002, 10.601331618712]}, {"abc": [0.153262, 0.755105, 0.600268], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.054852842374, 5.197143816085, 7.072817381288001]}, {"abc": [0.846738, 0.755105, 0.100268], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.827824157626, 5.197143816085, 1.181434381288]}, {"abc": [0.346738, 0.744895, 0.399732], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.386485657626, 5.126871683915, 4.709948618712]}, {"abc": [0.653262, 0.744895, 0.899732], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.496191342374, 5.126871683915, 10.601331618712]}, {"abc": [0.846738, 0.244895, 0.600268], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.827824157626, 1.685533183915, 7.072817381288001]}, {"abc": [0.153262, 0.244895, 0.100268], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.054852842374, 1.685533183915, 1.181434381288]}, {"abc": [0.746554, 0.660762, 0.396197], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1382900450580005, 4.547811419874, 4.668296540902]}, {"abc": [0.746554, 0.339238, 0.896197], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1382900450580005, 2.334865580126, 10.559679540902001]}, {"abc": [0.753446, 0.839238, 0.603803], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.185725454941999, 5.776204080126001, 7.114469459098]}, {"abc": [0.246554, 0.839238, 0.103803], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.696951545058, 5.776204080126001, 1.2230864590980002]}, {"abc": [0.253446, 0.339238, 0.396197], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7443869549420001, 2.334865580126, 4.668296540902]}, {"abc": [0.253446, 0.660762, 0.896197], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7443869549420001, 4.547811419874, 10.559679540902001]}, {"abc": [0.246554, 0.160762, 0.603803], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.696951545058, 1.106472919874, 7.114469459098]}, {"abc": [0.753446, 0.160762, 0.103803], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.185725454941999, 1.106472919874, 1.2230864590980002]}, {"abc": [0.660762, 0.253446, 0.603803], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.547811419874, 1.7443869549420001, 7.114469459098]}, {"abc": [0.339238, 0.253446, 0.103803], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.334865580126, 1.7443869549420001, 1.2230864590980002]}, {"abc": [0.160762, 0.753446, 0.396197], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.106472919874, 5.185725454941999, 4.668296540902]}, {"abc": [0.839238, 0.753446, 0.896197], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.776204080126001, 5.185725454941999, 10.559679540902001]}, {"abc": [0.339238, 0.746554, 0.603803], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.334865580126, 5.1382900450580005, 7.114469459098]}, {"abc": [0.660762, 0.746554, 0.103803], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.547811419874, 5.1382900450580005, 1.2230864590980002]}, {"abc": [0.839238, 0.246554, 0.396197], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.776204080126001, 1.696951545058, 4.668296540902]}, {"abc": [0.160762, 0.246554, 0.896197], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.106472919874, 1.696951545058, 10.559679540902001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2n -1ab", "number": 130, "point_group": "4/mmm", "symbol": "P4/ncc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.80181500\n_cell_length_b 5.80181500\n_cell_length_c 8.98387300\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 SrO10\n_chemical_formula_sum 'Sr2 O20'\n_cell_volume 302.40666378\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 Sr Sr0 1 0.00000000 0.00000000 0.25000000 1.0\n Sr Sr1 1 0.00000000 0.00000000 0.75000000 1.0\n O O2 1 0.50000000 0.50000000 0.31876300 1.0\n O O3 1 0.50000000 0.50000000 0.81876300 1.0\n O O4 1 0.50000000 0.50000000 0.68123700 1.0\n O O5 1 0.50000000 0.50000000 0.18123700 1.0\n O O6 1 0.10510100 0.34923600 0.42881700 1.0\n O O7 1 0.89489900 0.65076400 0.42881700 1.0\n O O8 1 0.65076400 0.10510100 0.42881700 1.0\n O O9 1 0.34923600 0.89489900 0.42881700 1.0\n O O10 1 0.89489900 0.34923600 0.92881700 1.0\n O O11 1 0.10510100 0.65076400 0.92881700 1.0\n O O12 1 0.34923600 0.10510100 0.92881700 1.0\n O O13 1 0.65076400 0.89489900 0.92881700 1.0\n O O14 1 0.89489900 0.65076400 0.57118300 1.0\n O O15 1 0.10510100 0.34923600 0.57118300 1.0\n O O16 1 0.34923600 0.89489900 0.57118300 1.0\n O O17 1 0.65076400 0.10510100 0.57118300 1.0\n O O18 1 0.10510100 0.65076400 0.07118300 1.0\n O O19 1 0.89489900 0.34923600 0.07118300 1.0\n O O20 1 0.65076400 0.89489900 0.07118300 1.0\n O O21 1 0.34923600 0.10510100 0.07118300 1.0\n", "composition": {"O": 20.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1179224"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.7193363788749503, "energy_above_hull": 0.06302131818181778, "formation_energy_per_atom": -0.5382002636363636, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0008614, "volume": 302.4066637770411}, "record_id": "mp-1179224", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.801815, "alpha": 90.0, "b": 5.801815, "beta": 90.0, "c": 8.983873, "gamma": 90.0, "matrix": [[5.801815, 0.0, 0.0], [0.0, 5.801815, 0.0], [0.0, 0.0, 8.983873]], "pbc": [true, true, true], "volume": 302.4066637770411}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.25], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 2.24596825]}, {"abc": [0.0, 0.0, 0.75], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 6.73790475]}, {"abc": [0.5, 0.5, 0.318763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9009075, 2.9009075, 2.8637263090990004]}, {"abc": [0.5, 0.5, 0.818763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9009075, 2.9009075, 7.355662809099001]}, {"abc": [0.5, 0.5, 0.681237], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9009075, 2.9009075, 6.1201466909010005]}, {"abc": [0.5, 0.5, 0.181237], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9009075, 2.9009075, 1.6282101909010003]}, {"abc": [0.105101, 0.349236, 0.428817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.609776558315, 2.02620266334, 3.8524374682410003]}, {"abc": [0.894899, 0.650764, 0.428817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.192038441685001, 3.7756123366600005, 3.8524374682410003]}, {"abc": [0.650764, 0.105101, 0.428817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7756123366600005, 0.609776558315, 3.8524374682410003]}, {"abc": [0.349236, 0.894899, 0.428817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.02620266334, 5.192038441685001, 3.8524374682410003]}, {"abc": [0.894899, 0.349236, 0.928817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.192038441685001, 2.02620266334, 8.344373968241001]}, {"abc": [0.105101, 0.650764, 0.928817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.609776558315, 3.7756123366600005, 8.344373968241001]}, {"abc": [0.349236, 0.105101, 0.928817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.02620266334, 0.609776558315, 8.344373968241001]}, {"abc": [0.650764, 0.894899, 0.928817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7756123366600005, 5.192038441685001, 8.344373968241001]}, {"abc": [0.894899, 0.650764, 0.571183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.192038441685001, 3.7756123366600005, 5.131435531759]}, {"abc": [0.105101, 0.349236, 0.571183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.609776558315, 2.02620266334, 5.131435531759]}, {"abc": [0.349236, 0.894899, 0.571183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.02620266334, 5.192038441685001, 5.131435531759]}, {"abc": [0.650764, 0.105101, 0.571183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7756123366600005, 0.609776558315, 5.131435531759]}, {"abc": [0.105101, 0.650764, 0.071183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.609776558315, 3.7756123366600005, 0.639499031759]}, {"abc": [0.894899, 0.349236, 0.071183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.192038441685001, 2.02620266334, 0.639499031759]}, {"abc": [0.650764, 0.894899, 0.071183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7756123366600005, 5.192038441685001, 0.639499031759]}, {"abc": [0.349236, 0.105101, 0.071183], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.02620266334, 0.609776558315, 0.639499031759]}], "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_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84974600\n_cell_length_b 5.84974600\n_cell_length_c 10.76999600\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 SrO10\n_chemical_formula_sum 'Sr2 O20'\n_cell_volume 368.54418253\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 Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0\n Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0\n O O2 1 0.50000000 0.50000000 0.44295200 1.0\n O O3 1 0.50000000 0.50000000 0.94295200 1.0\n O O4 1 0.50000000 0.50000000 0.55704800 1.0\n O O5 1 0.50000000 0.50000000 0.05704800 1.0\n O O6 1 0.06062100 0.59078900 0.40203700 1.0\n O O7 1 0.93937900 0.40921100 0.40203700 1.0\n O O8 1 0.40921100 0.06062100 0.40203700 1.0\n O O9 1 0.59078900 0.93937900 0.40203700 1.0\n O O10 1 0.93937900 0.59078900 0.90203700 1.0\n O O11 1 0.06062100 0.40921100 0.90203700 1.0\n O O12 1 0.59078900 0.06062100 0.90203700 1.0\n O O13 1 0.40921100 0.93937900 0.90203700 1.0\n O O14 1 0.93937900 0.40921100 0.59796300 1.0\n O O15 1 0.06062100 0.59078900 0.59796300 1.0\n O O16 1 0.59078900 0.93937900 0.59796300 1.0\n O O17 1 0.40921100 0.06062100 0.59796300 1.0\n O O18 1 0.06062100 0.40921100 0.09796300 1.0\n O O19 1 0.93937900 0.59078900 0.09796300 1.0\n O O20 1 0.40921100 0.93937900 0.09796300 1.0\n O O21 1 0.59078900 0.06062100 0.09796300 1.0\n", "composition": {"O": 20.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1179236"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.2313347517147624, "energy_above_hull": 0.06539883727272677, "formation_energy_per_atom": -0.5358227445454546, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0008963, "volume": 368.54418253072424}, "record_id": "mp-1179236", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.849746, "alpha": 90.0, "b": 5.849746, "beta": 90.0, "c": 10.769996, "gamma": 90.0, "matrix": [[5.849746, 0.0, 0.0], [0.0, 5.849746, 0.0], [0.0, 0.0, 10.769996]], "pbc": [true, true, true], "volume": 368.54418253072424}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 5.384998]}, {"abc": [0.0, 0.0, 0.0], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.442952], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.924873, 2.924873, 4.770591268192001]}, {"abc": [0.5, 0.5, 0.942952], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.924873, 2.924873, 10.155589268192001]}, {"abc": [0.5, 0.5, 0.557048], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.924873, 2.924873, 5.999404731808]}, {"abc": [0.5, 0.5, 0.057048], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.924873, 2.924873, 0.6144067318080001]}, {"abc": [0.060621, 0.590789, 0.402037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.354617452266, 3.455965589594, 4.329936881852]}, {"abc": [0.939379, 0.409211, 0.402037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.495128547734, 2.393780410406, 4.329936881852]}, {"abc": [0.409211, 0.060621, 0.402037], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.393780410406, 0.354617452266, 4.329936881852]}, {"abc": [0.590789, 0.939379, 0.402037], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.455965589594, 5.495128547734, 4.329936881852]}, {"abc": [0.939379, 0.590789, 0.902037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.495128547734, 3.455965589594, 9.714934881852]}, {"abc": [0.060621, 0.409211, 0.902037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.354617452266, 2.393780410406, 9.714934881852]}, {"abc": [0.590789, 0.060621, 0.902037], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.455965589594, 0.354617452266, 9.714934881852]}, {"abc": [0.409211, 0.939379, 0.902037], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.393780410406, 5.495128547734, 9.714934881852]}, {"abc": [0.939379, 0.409211, 0.597963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.495128547734, 2.393780410406, 6.4400591181480005]}, {"abc": [0.060621, 0.590789, 0.597963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.354617452266, 3.455965589594, 6.4400591181480005]}, {"abc": [0.590789, 0.939379, 0.597963], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.455965589594, 5.495128547734, 6.4400591181480005]}, {"abc": [0.409211, 0.060621, 0.597963], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.393780410406, 0.354617452266, 6.4400591181480005]}, {"abc": [0.060621, 0.409211, 0.097963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.354617452266, 2.393780410406, 1.055061118148]}, {"abc": [0.939379, 0.590789, 0.097963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.495128547734, 3.455965589594, 1.055061118148]}, {"abc": [0.409211, 0.939379, 0.097963], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.393780410406, 5.495128547734, 1.055061118148]}, {"abc": [0.590789, 0.060621, 0.097963], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.455965589594, 0.354617452266, 1.055061118148]}], "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_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84442400\n_cell_length_b 6.84442400\n_cell_length_c 11.97975300\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 SrO10\n_chemical_formula_sum 'Sr4 O40'\n_cell_volume 561.20518491\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 Sr Sr0 1 0.50000000 0.50000000 0.75000000 1.0\n Sr Sr1 1 0.50000000 0.50000000 0.25000000 1.0\n Sr Sr2 1 0.00000000 0.00000000 0.25000000 1.0\n Sr Sr3 1 0.00000000 0.00000000 0.75000000 1.0\n O O4 1 0.00000000 0.50000000 0.61917400 1.0\n O O5 1 0.00000000 0.50000000 0.11917400 1.0\n O O6 1 0.50000000 0.00000000 0.38082600 1.0\n O O7 1 0.50000000 0.00000000 0.88082600 1.0\n O O8 1 0.00000000 0.50000000 0.85452600 1.0\n O O9 1 0.00000000 0.50000000 0.35452600 1.0\n O O10 1 0.50000000 0.00000000 0.14547400 1.0\n O O11 1 0.50000000 0.00000000 0.64547400 1.0\n O O12 1 0.74563200 0.65228400 0.59870800 1.0\n O O13 1 0.74563200 0.34771600 0.09870800 1.0\n O O14 1 0.75436800 0.84771600 0.40129200 1.0\n O O15 1 0.24563200 0.84771600 0.90129200 1.0\n O O16 1 0.25436800 0.34771600 0.59870800 1.0\n O O17 1 0.25436800 0.65228400 0.09870800 1.0\n O O18 1 0.24563200 0.15228400 0.40129200 1.0\n O O19 1 0.75436800 0.15228400 0.90129200 1.0\n O O20 1 0.65228400 0.25436800 0.40129200 1.0\n O O21 1 0.34771600 0.25436800 0.90129200 1.0\n O O22 1 0.15228400 0.75436800 0.59870800 1.0\n O O23 1 0.84771600 0.75436800 0.09870800 1.0\n O O24 1 0.34771600 0.74563200 0.40129200 1.0\n O O25 1 0.65228400 0.74563200 0.90129200 1.0\n O O26 1 0.84771600 0.24563200 0.59870800 1.0\n O O27 1 0.15228400 0.24563200 0.09870800 1.0\n O O28 1 0.74442200 0.66112000 0.39671700 1.0\n O O29 1 0.74442200 0.33888000 0.89671700 1.0\n O O30 1 0.75557800 0.83888000 0.60328300 1.0\n O O31 1 0.24442200 0.83888000 0.10328300 1.0\n O O32 1 0.25557800 0.33888000 0.39671700 1.0\n O O33 1 0.25557800 0.66112000 0.89671700 1.0\n O O34 1 0.24442200 0.16112000 0.60328300 1.0\n O O35 1 0.75557800 0.16112000 0.10328300 1.0\n O O36 1 0.66112000 0.25557800 0.60328300 1.0\n O O37 1 0.33888000 0.25557800 0.10328300 1.0\n O O38 1 0.16112000 0.75557800 0.39671700 1.0\n O O39 1 0.83888000 0.75557800 0.89671700 1.0\n O O40 1 0.33888000 0.74442200 0.60328300 1.0\n O O41 1 0.66112000 0.74442200 0.10328300 1.0\n O O42 1 0.83888000 0.24442200 0.39671700 1.0\n O O43 1 0.16112000 0.24442200 0.89671700 1.0\n", "composition": {"O": 40.0, "Sr": 4.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1201811"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.9306409282711843, "energy_above_hull": 0.47396973886363636, "formation_energy_per_atom": -0.12725184295454542, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0380852, "volume": 561.2051849069233}, "record_id": "mp-1201811", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.844424, "alpha": 90.0, "b": 6.844424, "beta": 90.0, "c": 11.979753, "gamma": 90.0, "matrix": [[6.844424, 0.0, 0.0], [0.0, 6.844424, 0.0], [0.0, 0.0, 11.979753]], "pbc": [true, true, true], "volume": 561.2051849069233}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.75], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.422212, 3.422212, 8.98481475]}, {"abc": [0.5, 0.5, 0.25], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.422212, 3.422212, 2.99493825]}, {"abc": [0.0, 0.0, 0.25], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 2.99493825]}, {"abc": [0.0, 0.0, 0.75], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 8.98481475]}, {"abc": [0.0, 0.5, 0.619174], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.422212, 7.417551584022]}, {"abc": [0.0, 0.5, 0.119174], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.422212, 1.427675084022]}, {"abc": [0.5, 0.0, 0.380826], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.422212, 0.0, 4.562201415978]}, {"abc": [0.5, 0.0, 0.880826], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.422212, 0.0, 10.552077915978]}, {"abc": [0.0, 0.5, 0.854526], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.422212, 10.237010412078]}, {"abc": [0.0, 0.5, 0.354526], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.422212, 4.2471339120780005]}, {"abc": [0.5, 0.0, 0.145474], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.422212, 0.0, 1.742742587922]}, {"abc": [0.5, 0.0, 0.645474], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.422212, 0.0, 7.732619087922]}, {"abc": [0.745632, 0.652284, 0.598708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.103421555968, 4.464508264416, 7.172373959124]}, {"abc": [0.745632, 0.347716, 0.098708], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.103421555968, 2.3799157355840004, 1.182497459124]}, {"abc": [0.754368, 0.847716, 0.401292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1632144440320005, 5.802127735584, 4.807379040876]}, {"abc": [0.245632, 0.847716, 0.901292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.681209555968, 5.802127735584, 10.797255540876]}, {"abc": [0.254368, 0.347716, 0.598708], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.741002444032, 2.3799157355840004, 7.172373959124]}, {"abc": [0.254368, 0.652284, 0.098708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.741002444032, 4.464508264416, 1.182497459124]}, {"abc": [0.245632, 0.152284, 0.401292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.681209555968, 1.042296264416, 4.807379040876]}, {"abc": [0.754368, 0.152284, 0.901292], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.1632144440320005, 1.042296264416, 10.797255540876]}, {"abc": [0.652284, 0.254368, 0.401292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.464508264416, 1.741002444032, 4.807379040876]}, {"abc": [0.347716, 0.254368, 0.901292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3799157355840004, 1.741002444032, 10.797255540876]}, {"abc": [0.152284, 0.754368, 0.598708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.042296264416, 5.1632144440320005, 7.172373959124]}, {"abc": [0.847716, 0.754368, 0.098708], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.802127735584, 5.1632144440320005, 1.182497459124]}, {"abc": [0.347716, 0.745632, 0.401292], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3799157355840004, 5.103421555968, 4.807379040876]}, {"abc": [0.652284, 0.745632, 0.901292], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.464508264416, 5.103421555968, 10.797255540876]}, {"abc": [0.847716, 0.245632, 0.598708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.802127735584, 1.681209555968, 7.172373959124]}, {"abc": [0.152284, 0.245632, 0.098708], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.042296264416, 1.681209555968, 1.182497459124]}, {"abc": [0.744422, 0.66112, 0.396717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.095139802928, 4.52498559488, 4.752571670901]}, {"abc": [0.744422, 0.33888, 0.896717], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.095139802928, 2.31943840512, 10.742448170901]}, {"abc": [0.755578, 0.83888, 0.603283], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.171496197072, 5.74165040512, 7.227181329099]}, {"abc": [0.244422, 0.83888, 0.103283], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.672927802928, 5.74165040512, 1.237304829099]}, {"abc": [0.255578, 0.33888, 0.396717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7492841970720001, 2.31943840512, 4.752571670901]}, {"abc": [0.255578, 0.66112, 0.896717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7492841970720001, 4.52498559488, 10.742448170901]}, {"abc": [0.244422, 0.16112, 0.603283], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.672927802928, 1.1027735948800002, 7.227181329099]}, {"abc": [0.755578, 0.16112, 0.103283], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.171496197072, 1.1027735948800002, 1.237304829099]}, {"abc": [0.66112, 0.255578, 0.603283], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.52498559488, 1.7492841970720001, 7.227181329099]}, {"abc": [0.33888, 0.255578, 0.103283], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.31943840512, 1.7492841970720001, 1.237304829099]}, {"abc": [0.16112, 0.755578, 0.396717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1027735948800002, 5.171496197072, 4.752571670901]}, {"abc": [0.83888, 0.755578, 0.896717], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.74165040512, 5.171496197072, 10.742448170901]}, {"abc": [0.33888, 0.744422, 0.603283], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.31943840512, 5.095139802928, 7.227181329099]}, {"abc": [0.66112, 0.744422, 0.103283], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.52498559488, 5.095139802928, 1.237304829099]}, {"abc": [0.83888, 0.244422, 0.396717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.74165040512, 1.672927802928, 4.752571670901]}, {"abc": [0.16112, 0.244422, 0.896717], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1027735948800002, 1.672927802928, 10.742448170901]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2n -1ab", "number": 130, "point_group": "4/mmm", "symbol": "P4/ncc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23713300\n_cell_length_b 5.23713300\n_cell_length_c 5.47783400\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 SrO10\n_chemical_formula_sum 'Sr1 O10'\n_cell_volume 150.24363199\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 Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.35468800 0.35468800 0.24794300 1.0\n O O2 1 0.64531200 0.64531200 0.75205700 1.0\n O O3 1 0.64531200 0.64531200 0.24794300 1.0\n O O4 1 0.64531200 0.35468800 0.24794300 1.0\n O O5 1 0.64531200 0.35468800 0.75205700 1.0\n O O6 1 0.35468800 0.35468800 0.75205700 1.0\n O O7 1 0.35468800 0.64531200 0.75205700 1.0\n O O8 1 0.35468800 0.64531200 0.24794300 1.0\n O O9 1 0.00000000 0.50000000 0.00000000 1.0\n O O10 1 0.50000000 0.00000000 0.00000000 1.0\n", "composition": {"O": 10.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO10", "identifiers": {"materials_project_id": "mp-1208655"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.736706478483483, "energy_above_hull": 0.6930220472727271, "formation_energy_per_atom": 0.09180046545454572, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.43e-05, "volume": 150.2436319876744}, "record_id": "mp-1208655", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.237133, "alpha": 90.0, "b": 5.237133, "beta": 90.0, "c": 5.477834, "gamma": 90.0, "matrix": [[5.237133, 0.0, 0.0], [0.0, 5.237133, 0.0], [0.0, 0.0, 5.477834]], "pbc": [true, true, true], "volume": 150.2436319876744}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.354688, 0.354688, 0.247943], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.857548229504, 1.857548229504, 1.358190595462]}, {"abc": [0.645312, 0.645312, 0.752057], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.379584770496, 3.379584770496, 4.1196434045379995]}, {"abc": [0.645312, 0.645312, 0.247943], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.379584770496, 3.379584770496, 1.358190595462]}, {"abc": [0.645312, 0.354688, 0.247943], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.379584770496, 1.857548229504, 1.358190595462]}, {"abc": [0.645312, 0.354688, 0.752057], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.379584770496, 1.857548229504, 4.1196434045379995]}, {"abc": [0.354688, 0.354688, 0.752057], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.857548229504, 1.857548229504, 4.1196434045379995]}, {"abc": [0.354688, 0.645312, 0.752057], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.857548229504, 3.379584770496, 4.1196434045379995]}, {"abc": [0.354688, 0.645312, 0.247943], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.857548229504, 3.379584770496, 1.358190595462]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.6185665, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6185665, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54424074\n_cell_length_b 3.54423991\n_cell_length_c 4.17749883\n_cell_angle_alpha 115.10041547\n_cell_angle_beta 115.10042384\n_cell_angle_gamma 89.99999561\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO2\n_chemical_formula_sum 'Sr1 O2'\n_cell_volume 41.98421694\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 Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.38787763 0.38787763 0.77575525 1.0\n O O2 1 0.61212237 0.61212237 0.22424475 1.0\n", "composition": {"O": 2.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO2", "identifiers": {"materials_project_id": "mp-2697"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8949, "density": 4.731103858674231, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.2044791333333316, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 41.98421694191871}, "record_id": "mp-2697", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.544240736997717, "alpha": 115.10041547493206, "b": 3.54423991249775, "beta": 115.10042383616062, "c": 4.1774988312896175, "gamma": 89.99999560762716, "matrix": [[3.19936803, 0.0, -1.5250202], [-0.72692032, 3.11569203, -1.52502019], [0.0279986, 0.03528396, 4.17725599]], "pbc": [true, true, true], "volume": 41.98421694191871}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.38787763, 0.38787763, 0.77575525], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9807272189963773, 1.2358789576170788, 2.0574858269589718]}, {"abc": [0.61212237, 0.61212237, 0.22424475], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.519719091003623, 1.915097032382921, -0.930270226958972]}], "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_SrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72421900\n_cell_length_b 4.94696700\n_cell_length_c 8.51116100\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 SrO2\n_chemical_formula_sum 'Sr4 O8'\n_cell_volume 198.91056047\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 Sr Sr0 1 0.89096500 0.75000000 0.14657800 1.0\n Sr Sr1 1 0.60903500 0.75000000 0.64657800 1.0\n Sr Sr2 1 0.10903500 0.25000000 0.85342200 1.0\n Sr Sr3 1 0.39096500 0.25000000 0.35342200 1.0\n O O4 1 0.53443000 0.75000000 0.35537400 1.0\n O O5 1 0.96557000 0.75000000 0.85537400 1.0\n O O6 1 0.46557000 0.25000000 0.64462600 1.0\n O O7 1 0.03443000 0.25000000 0.14462600 1.0\n O O8 1 0.22287200 0.75000000 0.39549900 1.0\n O O9 1 0.27712800 0.75000000 0.89549900 1.0\n O O10 1 0.77712800 0.25000000 0.60450100 1.0\n O O11 1 0.72287200 0.25000000 0.10450100 1.0\n", "composition": {"O": 8.0, "Sr": 4.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO2", "identifiers": {"materials_project_id": "mp-726705"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8121, "density": 3.9943920586427555, "energy_above_hull": 0.009602360833331325, "formation_energy_per_atom": -2.1948767725000002, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0003515, "volume": 198.91056046693646}, "record_id": "mp-726705", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.724219, "alpha": 90.0, "b": 4.946967, "beta": 90.0, "c": 8.511161, "gamma": 90.0, "matrix": [[4.724219, 0.0, 0.0], [0.0, 4.946967, 0.0], [0.0, 0.0, 8.511161]], "pbc": [true, true, true], "volume": 198.91056046693646}, "properties": {}, "sites": [{"abc": [0.890965, 0.75, 0.146578], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [4.209113781335, 3.7102252499999997, 1.247548957058]}, {"abc": [0.609035, 0.75, 0.646578], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.877214718665, 3.7102252499999997, 5.503129457058]}, {"abc": [0.109035, 0.25, 0.853422], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.515105218665, 1.23674175, 7.2636120429419995]}, {"abc": [0.390965, 0.25, 0.353422], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.8470042813349998, 1.23674175, 3.008031542942]}, {"abc": [0.53443, 0.75, 0.355374], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.52476436017, 3.7102252499999997, 3.024645329214]}, {"abc": [0.96557, 0.75, 0.855374], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.56156413983, 3.7102252499999997, 7.280225829213999]}, {"abc": [0.46557, 0.25, 0.644626], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.19945463983, 1.23674175, 5.486515670786]}, {"abc": [0.03443, 0.25, 0.144626], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.16265486017, 1.23674175, 1.230935170786]}, {"abc": [0.222872, 0.75, 0.395499], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0528961369679999, 3.7102252499999997, 3.366155664339]}, {"abc": [0.277128, 0.75, 0.895499], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3092133630319998, 3.7102252499999997, 7.621736164339]}, {"abc": [0.777128, 0.25, 0.604501], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.671322863032, 1.23674175, 5.145005335661]}, {"abc": [0.722872, 0.25, 0.104501], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4150056369679995, 1.23674175, 0.889424835661]}], "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_SrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.43348962\n_cell_length_b 4.39365178\n_cell_length_c 4.91521943\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 SrO2\n_chemical_formula_sum 'Sr4 O8'\n_cell_volume 182.12763970\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 Sr Sr0 1 0.62511229 0.27120026 0.25000000 1.0\n Sr Sr1 1 0.12511229 0.22879974 0.25000000 1.0\n Sr Sr2 1 0.37488771 0.72879974 0.75000000 1.0\n Sr Sr3 1 0.87488771 0.77120026 0.75000000 1.0\n O O4 1 0.86342859 0.93716732 0.25000000 1.0\n O O5 1 0.36342859 0.56283268 0.25000000 1.0\n O O6 1 0.13657141 0.06283268 0.75000000 1.0\n O O7 1 0.63657141 0.43716732 0.75000000 1.0\n O O8 1 0.88861092 0.59855181 0.25000000 1.0\n O O9 1 0.38861092 0.90144819 0.25000000 1.0\n O O10 1 0.11138908 0.40144819 0.75000000 1.0\n O O11 1 0.61138908 0.09855181 0.75000000 1.0\n", "composition": {"O": 8.0, "Sr": 4.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO2", "identifiers": {"materials_project_id": "mp-1545805"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9758000000000004, "density": 4.362472189293158, "energy_above_hull": 0.010419155833335303, "formation_energy_per_atom": -2.1940599774999967, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 182.12763970377222}, "record_id": "mp-1545805", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.43348962, "alpha": 90.0, "b": 4.39365178, "beta": 90.0, "c": 4.91521943, "gamma": 90.0, "matrix": [[8.43348962, 0.0, 0.0], [0.0, 4.39365178, -0.0], [0.0, 0.0, 4.91521943]], "pbc": [true, true, true], "volume": 182.12763970377222}, "properties": {}, "sites": [{"abc": [0.62511229, 0.27120026, 0.25], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [5.27187800904943, 1.1915595050854628, 1.2288048575]}, {"abc": [0.12511229, 0.22879974, 0.25], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.0551331990494297, 1.0052663849145371, 1.2288048575]}, {"abc": [0.37488771, 0.72879974, 0.75], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.16161161095057, 3.2020922749145373, 3.6864145724999995]}, {"abc": [0.87488771, 0.77120026, 0.75], "label": "Sr", "properties": {}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [7.37835642095057, 3.3883853950854625, 3.6864145724999995]}, {"abc": [0.86342859, 0.93716732, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.281716051376236, 4.11758686367583, 1.2288048575]}, {"abc": [0.36342859, 0.56283268, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0649712413762358, 2.47289080632417, 1.2288048575]}, {"abc": [0.13657141, 0.06283268, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1517735686237642, 0.2760649163241704, 3.6864145724999995]}, {"abc": [0.63657141, 0.43716732, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.368518378623763, 1.9207609736758298, 3.6864145724999995]}, {"abc": [0.88861092, 0.59855181, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.49409097003865, 2.6298282254287217, 1.2288048575]}, {"abc": [0.38861092, 0.90144819, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2773461600386504, 3.960649444571278, 1.2288048575]}, {"abc": [0.11138908, 0.40144819, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9393986499613496, 1.7638235545712782, 3.6864145724999995]}, {"abc": [0.61138908, 0.09855181, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.156143459961349, 0.4330023354287218, 3.6864145724999995]}], "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_SrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20607580\n_cell_length_b 4.91195518\n_cell_length_c 8.82302311\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 SrO2\n_chemical_formula_sum 'Sr4 O8'\n_cell_volume 182.28414989\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 Sr Sr0 1 0.77324306 0.75000000 0.12464389 1.0\n Sr Sr1 1 0.72675694 0.75000000 0.62464389 1.0\n Sr Sr2 1 0.22675694 0.25000000 0.87535611 1.0\n Sr Sr3 1 0.27324306 0.25000000 0.37535611 1.0\n O O4 1 0.29232779 0.75000000 0.29111694 1.0\n O O5 1 0.20767221 0.75000000 0.79111694 1.0\n O O6 1 0.70767221 0.25000000 0.70888306 1.0\n O O7 1 0.79232779 0.25000000 0.20888306 1.0\n O O8 1 0.22738718 0.75000000 0.45860184 1.0\n O O9 1 0.27261282 0.75000000 0.95860184 1.0\n O O10 1 0.77261282 0.25000000 0.54139816 1.0\n O O11 1 0.72738718 0.25000000 0.04139816 1.0\n", "composition": {"O": 8.0, "Sr": 4.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO2", "identifiers": {"materials_project_id": "mp-2763179"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7173999999999996, "density": 4.358726546269833, "energy_above_hull": 0.011030372499999608, "formation_energy_per_atom": -2.193448760833332, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 182.2841498944826}, "record_id": "mp-2763179", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.2060758, "alpha": 90.0, "b": 4.91195518, "beta": 90.0, "c": 8.82302311, "gamma": 90.0, "matrix": [[4.2060758, 0.0, 0.0], [-0.0, 4.91195518, 0.0], [0.0, 0.0, 8.82302311]], "pbc": [true, true, true], "volume": 182.2841498944826}, "properties": {}, "sites": [{"abc": [0.77324306, 0.75, 0.12464389], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.2523189221839477, 3.6839663849999997, 1.0997359219902978]}, {"abc": [0.72675694, 0.75, 0.62464389], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [3.056794777816052, 3.6839663849999997, 5.511247476990297]}, {"abc": [0.22675694, 0.25, 0.87535611], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.9537568778160519, 1.227988795, 7.723287188009702]}, {"abc": [0.27324306, 0.25, 0.37535611], "label": "Sr", "properties": {"magmom": 0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.1492810221839478, 1.227988795, 3.311775633009702]}, {"abc": [0.29232779, 0.75, 0.29111694], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.229552843186482, 3.6839663849999997, 2.568531489332483]}, {"abc": [0.20767221, 0.75, 0.79111694], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.873485056813518, 3.6839663849999997, 6.980043044332483]}, {"abc": [0.70767221, 0.25, 0.70888306], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.976522956813518, 1.227988795, 6.254491620667516]}, {"abc": [0.79232779, 0.25, 0.20888306], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.332590743186482, 1.227988795, 1.8429800656675166]}, {"abc": [0.22738718, 0.75, 0.45860184], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.956407715028244, 3.6839663849999997, 4.046254632608522]}, {"abc": [0.27261282, 0.75, 0.95860184], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.146630184971756, 3.6839663849999997, 8.457766187608522]}, {"abc": [0.77261282, 0.25, 0.54139816], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2496680849717556, 1.227988795, 4.776768477391477]}, {"abc": [0.72738718, 0.25, 0.04139816], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.059445615028244, 1.227988795, 0.3652569223914776]}], "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_SrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77349900\n_cell_length_b 4.79406800\n_cell_length_c 6.06400500\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 SrO3\n_chemical_formula_sum 'Sr2 O6'\n_cell_volume 109.70034157\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 Sr Sr0 1 0.50000000 0.29082100 0.00746700 1.0\n Sr Sr1 1 0.50000000 0.70917900 0.50746700 1.0\n O O2 1 0.50000000 0.19994100 0.60338300 1.0\n O O3 1 0.50000000 0.80005900 0.10338300 1.0\n O O4 1 0.00000000 0.81762900 0.99395300 1.0\n O O5 1 0.00000000 0.18237100 0.49395300 1.0\n O O6 1 0.00000000 0.37449300 0.32299700 1.0\n O O7 1 0.00000000 0.62550700 0.82299700 1.0\n", "composition": {"O": 6.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO3", "identifiers": {"materials_project_id": "mp-1206311"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.46820000000000017, "density": 4.105717745990138, "energy_above_hull": 0.3601355774999986, "formation_energy_per_atom": -1.2932237725000002, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008094, "volume": 109.70034156709768}, "record_id": "mp-1206311", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.773499, "alpha": 90.0, "b": 4.794068, "beta": 90.0, "c": 6.064005, "gamma": 90.0, "matrix": [[3.773499, 0.0, 0.0], [0.0, 4.794068, 0.0], [0.0, 0.0, 6.064005]], "pbc": [true, true, true], "volume": 109.70034156709768}, "properties": {}, "sites": [{"abc": [0.5, 0.290821, 0.007467], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.8867495, 1.394215649828, 0.045279925335]}, {"abc": [0.5, 0.709179, 0.507467], "label": "Sr", "properties": {"magmom": -0.0}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [1.8867495, 3.3998523501720004, 3.077282425335]}, {"abc": [0.5, 0.199941, 0.603383], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8867495, 0.958530749988, 3.658917528915]}, {"abc": [0.5, 0.800059, 0.103383], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8867495, 3.835537250012, 0.626915028915]}, {"abc": [0.0, 0.817629, 0.993953], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.9197690247720005, 6.027335961765]}, {"abc": [0.0, 0.182371, 0.493953], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.874298975228, 2.9953334617649996]}, {"abc": [0.0, 0.374493, 0.322997], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7953449075240002, 1.9586554229849997]}, {"abc": [0.0, 0.625507, 0.822997], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.998723092476, 4.990657922985]}], "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_SrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.48728800\n_cell_length_b 9.48728800\n_cell_length_c 11.49131900\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 SrO4\n_chemical_formula_sum 'Sr1 O4'\n_cell_volume 1034.31792139\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 Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0\n O O1 1 0.50000000 0.50000000 0.19433700 1.0\n O O2 1 0.50000000 0.50000000 0.80566300 1.0\n O O3 1 0.50000000 0.50000000 0.69072900 1.0\n O O4 1 0.50000000 0.50000000 0.30927100 1.0\n", "composition": {"O": 4.0, "Sr": 1.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO4", "identifiers": {"materials_project_id": "mp-1208665"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.3003999999999998, "density": 0.24341350287797336, "energy_above_hull": 0.8831969739999987, "formation_energy_per_atom": -0.43949050599999995, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.000054, "volume": 1034.3179213936182}, "record_id": "mp-1208665", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.487288, "alpha": 90.0, "b": 9.487288, "beta": 90.0, "c": 11.491319, "gamma": 90.0, "matrix": [[9.487288, 0.0, 0.0], [0.0, 9.487288, 0.0], [0.0, 0.0, 11.491319]], "pbc": [true, true, true], "volume": 1034.3179213936182}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Sr", "properties": {"magmom": -0.039}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [4.743644, 4.743644, 5.7456595]}, {"abc": [0.5, 0.5, 0.194337], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743644, 4.743644, 2.2331884605030003]}, {"abc": [0.5, 0.5, 0.805663], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743644, 4.743644, 9.258130539497001]}, {"abc": [0.5, 0.5, 0.690729], "label": "O", "properties": {"magmom": 0.301}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743644, 4.743644, 7.937387281551001]}, {"abc": [0.5, 0.5, 0.309271], "label": "O", "properties": {"magmom": 0.301}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.743644, 4.743644, 3.5539317184490002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_SrO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28893421\n_cell_length_b 5.28893421\n_cell_length_c 8.10441324\n_cell_angle_alpha 101.17445478\n_cell_angle_beta 78.82554522\n_cell_angle_gamma 110.66460448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO6\n_chemical_formula_sum 'Sr2 O12'\n_cell_volume 206.14513686\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 Sr Sr0 1 0.84008700 0.84008700 0.75000000 1.0\n Sr Sr1 1 0.15991300 0.15991300 0.25000000 1.0\n O O2 1 0.18368700 0.84552500 0.95299100 1.0\n O O3 1 0.84552500 0.18368700 0.54700900 1.0\n O O4 1 0.81631300 0.15447500 0.04700900 1.0\n O O5 1 0.15447500 0.81631300 0.45299100 1.0\n O O6 1 0.34657900 0.93185900 0.81497000 1.0\n O O7 1 0.93185900 0.34657900 0.68503000 1.0\n O O8 1 0.65342100 0.06814100 0.18503000 1.0\n O O9 1 0.06814100 0.65342100 0.31497000 1.0\n O O10 1 0.47635300 0.45076500 0.57021800 1.0\n O O11 1 0.45076500 0.47635300 0.92978200 1.0\n O O12 1 0.52364700 0.54923500 0.42978200 1.0\n O O13 1 0.54923500 0.52364700 0.07021800 1.0\n", "composition": {"O": 12.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO6", "identifiers": {"materials_project_id": "mp-1179128"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.95813144599911, "energy_above_hull": 0.0897462014285697, "formation_energy_per_atom": -0.8550305700000008, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 8.000146, "volume": 206.14513686119273}, "record_id": "mp-1179128", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.288934208284312, "alpha": 101.17445478283574, "b": 5.288934208284312, "beta": 78.82554521716425, "c": 8.104413242543163, "gamma": 110.66460447965757, "matrix": [[4.257552, 3.00843, 0.891866], [-4.257552, 3.00843, -0.891866], [0.254222, 0.0, 8.100425]], "pbc": [true, true, true], "volume": 206.14513686119273}, "properties": {}, "sites": [{"abc": [0.840087, 0.840087, 0.75], "label": "Sr", "properties": {"magmom": 0.008}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.19066650000000002, 5.054685866820001, 6.075318749999999]}, {"abc": [0.159913, 0.159913, 0.25], "label": "Sr", "properties": {"magmom": 0.008}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [0.0635555, 0.96217413318, 2.02510625]}, {"abc": [0.183687, 0.845525, 0.952991], "label": "O", "properties": {"magmom": 0.498}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.5755384225739992, 3.09631225716, 7.129361311466999]}, {"abc": [0.845525, 0.183687, 0.547009], "label": "O", "properties": {"magmom": 0.498}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9568714225739994, 3.09631225716, 5.021276188532999]}, {"abc": [0.816313, 0.154475, 0.047009], "label": "O", "properties": {"magmom": 0.498}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8297604225739996, 2.92054774284, 0.971063688533]}, {"abc": [0.154475, 0.816313, 0.452991], "label": "O", "properties": {"magmom": 0.498}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.7026494225739994, 2.92054774284, 3.0791488114669994]}, {"abc": [0.346579, 0.931859, 0.81497], "label": "O", "properties": {"magmom": 0.514}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.28467673122, 3.84609123234, 6.07961202977]}, {"abc": [0.931859, 0.346579, 0.68503], "label": "O", "properties": {"magmom": 0.514}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.66600973122, 3.84609123234, 6.0710254702299995]}, {"abc": [0.653421, 0.068141, 0.18503], "label": "O", "properties": {"magmom": 0.514}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.53889873122, 2.1707687676600003, 2.0208129702299997]}, {"abc": [0.068141, 0.653421, 0.31497], "label": "O", "properties": {"magmom": 0.514}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.41178773122, 2.1707687676600003, 2.02939952977]}, {"abc": [0.476353, 0.450765, 0.570218], "label": "O", "properties": {"magmom": 0.635}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.2539042009720001, 2.7891696047400005, 4.641829209857999]}, {"abc": [0.450765, 0.476353, 0.929782], "label": "O", "properties": {"magmom": 0.635}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1274287990279999, 2.7891696047400005, 7.508808290142]}, {"abc": [0.523647, 0.549235, 0.429782], "label": "O", "properties": {"magmom": 0.635}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0003177990279996795, 3.22769039526, 3.4585957901419997]}, {"abc": [0.549235, 0.523647, 0.070218], "label": "O", "properties": {"magmom": 0.635}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.12679320097200034, 3.22769039526, 0.5916167098580001]}], "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_SrO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94617585\n_cell_length_b 5.94617585\n_cell_length_c 6.25372524\n_cell_angle_alpha 87.67888478\n_cell_angle_beta 87.67888478\n_cell_angle_gamma 99.57789347\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrO6\n_chemical_formula_sum 'Sr2 O12'\n_cell_volume 217.60133111\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 Sr Sr0 1 0.19158700 0.80841300 0.75000000 1.0\n Sr Sr1 1 0.80841300 0.19158700 0.25000000 1.0\n O O2 1 0.92740000 0.75691500 0.40914700 1.0\n O O3 1 0.24308500 0.07260000 0.09085300 1.0\n O O4 1 0.07260000 0.24308500 0.59085300 1.0\n O O5 1 0.75691500 0.92740000 0.90914700 1.0\n O O6 1 0.75159000 0.59737300 0.42112700 1.0\n O O7 1 0.40262700 0.24841000 0.07887300 1.0\n O O8 1 0.24841000 0.40262700 0.57887300 1.0\n O O9 1 0.59737300 0.75159000 0.92112700 1.0\n O O10 1 0.91399000 0.46622500 0.93473400 1.0\n O O11 1 0.53377500 0.08601000 0.56526600 1.0\n O O12 1 0.08601000 0.53377500 0.06526600 1.0\n O O13 1 0.46622500 0.91399000 0.43473400 1.0\n", "composition": {"O": 12.0, "Sr": 2.0}, "description": "", "elements": ["O", "Sr"], "formula": "SrO6", "identifiers": {"materials_project_id": "mp-1179143"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.802392837774651, "energy_above_hull": 0.0770301035714267, "formation_energy_per_atom": -0.8677466678571436, "is_stable": false, "ordering": "FiM", "theoretical": false, "total_magnetization": 4.0047955, "volume": 217.60133110856907}, "record_id": "mp-1179143", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.946175845683173, "alpha": 87.67888478402323, "b": 5.946175845683173, "beta": 87.67888478402323, "c": 6.253725240952627, "gamma": 99.57789347174291, "matrix": [[4.540925, 3.838881, 0.0], [-4.540925, 3.838881, 0.0], [0.0, 0.392308, 6.241408]], "pbc": [true, true, true], "volume": 217.60133110856907}, "properties": {}, "sites": [{"abc": [0.191587, 0.808413, 0.75], "label": "Sr", "properties": {"magmom": 0.02}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [-2.80096060405, 4.133112000000001, 4.681056]}, {"abc": [0.808413, 0.191587, 0.25], "label": "Sr", "properties": {"magmom": 0.02}, "species": [{"element": "Sr", "occu": 1.0}], "xyz": [2.80096060405, 3.9369580000000006, 1.560352]}, {"abc": [0.9274, 0.756915, 0.409147], "label": "O", "properties": {"magmom": 0.549}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7741595986250003, 6.626396492791001, 2.5536533589759998]}, {"abc": [0.243085, 0.0726, 0.090853], "label": "O", "properties": {"magmom": 0.549}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7741595986249998, 1.2475195072090002, 0.567050641024]}, {"abc": [0.0726, 0.243085, 0.590853], "label": "O", "properties": {"magmom": 0.549}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7741595986249998, 1.4436735072090001, 3.6877546410239996]}, {"abc": [0.756915, 0.9274, 0.909147], "label": "O", "properties": {"magmom": 0.549}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7741595986250003, 6.822550492791001, 5.674357358976]}, {"abc": [0.75159, 0.597373, 0.421127], "label": "O", "properties": {"magmom": 0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7002878307249998, 5.343719921519, 2.628425426816]}, {"abc": [0.402627, 0.24841, 0.078873], "label": "O", "properties": {"magmom": 0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.700287830725, 2.530196078481, 0.492278573184]}, {"abc": [0.24841, 0.402627, 0.578873], "label": "O", "properties": {"magmom": 0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.700287830725, 2.726350078481, 3.6129825731839995]}, {"abc": [0.597373, 0.75159, 0.921127], "label": "O", "properties": {"magmom": 0.62}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7002878307249998, 5.539873921519, 5.749129426816]}, {"abc": [0.91399, 0.466225, 0.934734], "label": "O", "properties": {"magmom": -0.363}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0332672826250002, 5.665184765487, 5.834056265471999]}, {"abc": [0.533775, 0.08601, 0.565266], "label": "O", "properties": {"magmom": -0.363}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0332672826250002, 2.6010392345130002, 3.5280557345280004]}, {"abc": [0.08601, 0.533775, 0.065266], "label": "O", "properties": {"magmom": -0.363}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0332672826250002, 2.4048852345130003, 0.407351734528]}, {"abc": [0.466225, 0.91399, 0.434734], "label": "O", "properties": {"magmom": -0.363}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0332672826250002, 5.469030765487, 2.713352265472]}], "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"}}} | |
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