Buckets:
| {"cif": "# generated using pymatgen\ndata_Rb16O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.45939805\n_cell_length_b 15.43867465\n_cell_length_c 15.03127584\n_cell_angle_alpha 65.37645168\n_cell_angle_beta 58.50542365\n_cell_angle_gamma 56.11812466\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb16O3\n_chemical_formula_sum 'Rb32 O6'\n_cell_volume 2661.10766903\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 Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0\n Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0\n Rb Rb2 1 0.81254500 0.56604900 0.17995500 1.0\n Rb Rb3 1 0.17995500 0.44145100 0.81254500 1.0\n Rb Rb4 1 0.56605000 0.81254500 0.44145100 1.0\n Rb Rb5 1 0.44145100 0.17995500 0.56604900 1.0\n Rb Rb6 1 0.32687900 0.95752000 0.67689900 1.0\n Rb Rb7 1 0.67689900 0.03870200 0.32687900 1.0\n Rb Rb8 1 0.95752000 0.32687900 0.03870200 1.0\n Rb Rb9 1 0.03870200 0.67689900 0.95752000 1.0\n Rb Rb10 1 0.16283200 0.82056700 0.54954800 1.0\n Rb Rb11 1 0.82056700 0.16283200 0.46705300 1.0\n Rb Rb12 1 0.46705300 0.54954800 0.82056700 1.0\n Rb Rb13 1 0.54954800 0.46705300 0.16283200 1.0\n Rb Rb14 1 0.68751100 0.34119000 0.92867100 1.0\n Rb Rb15 1 0.34119000 0.68751100 0.04262800 1.0\n Rb Rb16 1 0.04262800 0.92867100 0.34119000 1.0\n Rb Rb17 1 0.92867100 0.04262800 0.68751100 1.0\n Rb Rb18 1 0.53534700 0.15522800 0.84743000 1.0\n Rb Rb19 1 0.46199500 0.84743000 0.15522800 1.0\n Rb Rb20 1 0.84743000 0.46199500 0.53534700 1.0\n Rb Rb21 1 0.15522800 0.53534700 0.46199500 1.0\n Rb Rb22 1 0.96235900 0.65124700 0.33832300 1.0\n Rb Rb23 1 0.04807200 0.33832300 0.65124700 1.0\n Rb Rb24 1 0.33832300 0.04807200 0.96235900 1.0\n Rb Rb25 1 0.65124700 0.96235900 0.04807200 1.0\n Rb Rb26 1 0.11500400 0.38499600 0.11500400 1.0\n Rb Rb27 1 0.38499600 0.11500400 0.38499600 1.0\n Rb Rb28 1 0.63134200 0.86865800 0.63134200 1.0\n Rb Rb29 1 0.86865800 0.63134200 0.86865800 1.0\n Rb Rb30 1 0.11999400 0.11999400 0.38000600 1.0\n Rb Rb31 1 0.38000600 0.38000600 0.11999400 1.0\n O O32 1 0.99337600 0.50662400 0.99337600 1.0\n O O33 1 0.50662400 0.99337600 0.50662400 1.0\n O O34 1 0.00971400 0.00971400 0.49028600 1.0\n O O35 1 0.49028600 0.49028600 0.00971400 1.0\n O O36 1 0.50056400 0.99943600 0.99943600 1.0\n O O37 1 0.99943600 0.50056400 0.50056400 1.0\n", "composition": {"O": 6.0, "Rb": 32.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb16O3", "identifiers": {"materials_project_id": "mp-1220248"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.766531170645754, "energy_above_hull": 0.07284544032894624, "formation_energy_per_atom": -0.49847131000000006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.5970533, "volume": 2661.10766902899}, "record_id": "mp-1220248", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 16.459398054305055, "alpha": 65.37645168417257, "b": 15.438674645915077, "beta": 58.50542365445291, "c": 15.031275839538107, "gamma": 56.118124661374544, "matrix": [[0.0, 11.368781, 11.90221], [9.833111, 0.0, 11.90221], [9.833111, 11.368781, 0.0]], "pbc": [true, true, true], "volume": 2661.10766902899}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.833111, 11.368781, 11.90221]}, {"abc": [0.0, 0.0, 0.0], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.812545, 0.566049, 0.179955], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.335540138444001, 11.283515142499999, 16.40831529274]}, {"abc": [0.179955, 0.441451, 0.812545], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [12.330681861556, 11.283515142499999, 7.396104707259999]}, {"abc": [0.56605, 0.812545, 0.441451], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [12.330681861556, 11.454058226281001, 16.40832719495]}, {"abc": [0.441451, 0.179955, 0.566049], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.335540138444001, 11.4540468575, 7.396104707259999]}, {"abc": [0.326879, 0.95752, 0.676899], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [16.071423447509, 11.411732254618, 15.287186621790001]}, {"abc": [0.676899, 0.038702, 0.326879], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.594798552491, 11.411732254618, 8.51723337821]}, {"abc": [0.95752, 0.326879, 0.038702], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.594798552491, 11.325829745382, 15.287186621790001]}, {"abc": [0.038702, 0.676899, 0.95752], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [16.071423447509, 11.325829745382, 8.51723337821]}, {"abc": [0.162832, 0.820567, 0.549548], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [13.472492877765001, 8.09889220878, 11.70462141179]}, {"abc": [0.820567, 0.162832, 0.467053], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.193729122235, 14.638669791220002, 11.70462141179]}, {"abc": [0.467053, 0.549548, 0.820567], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [13.472492877765001, 14.638669791220002, 12.09979858821]}, {"abc": [0.549548, 0.467053, 0.162832], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.193729122235, 8.09889220878, 12.09979858821]}, {"abc": [0.687511, 0.34119, 0.928671], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [12.486684167571003, 18.374019214142, 12.24381532921]}, {"abc": [0.34119, 0.687511, 0.042628], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.179537832429, 4.363542785858, 12.24381532921]}, {"abc": [0.042628, 0.928671, 0.34119], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [12.486684167571003, 4.363542785858, 11.560604670790001]}, {"abc": [0.928671, 0.042628, 0.687511], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.179537832429, 18.374019214142, 11.560604670790001]}, {"abc": [0.535347, 0.155228, 0.84743], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.859247409038, 15.720488884837, 8.21936867075]}, {"abc": [0.461995, 0.84743, 0.155228], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.859247409038, 7.017073115163, 15.585051329250001]}, {"abc": [0.84743, 0.461995, 0.535347], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.806974590962001, 15.720488884837, 15.585051329250001]}, {"abc": [0.155228, 0.535347, 0.461995], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.806974590962001, 7.017073115163, 8.21936867075]}, {"abc": [0.962359, 0.651247, 0.338323], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.73055165227, 14.787168808641999, 19.20547746926]}, {"abc": [0.048072, 0.338323, 0.651247], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.73055165227, 7.950404560139001, 4.59895443295]}, {"abc": [0.338323, 0.048072, 0.962359], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.935680180841, 14.787168808641999, 4.59895443295]}, {"abc": [0.651247, 0.962359, 0.048072], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.935680180841, 7.950404560139001, 19.20547746926]}, {"abc": [0.115004, 0.384996, 0.115004], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.9165555, 2.614910580248, 5.951105]}, {"abc": [0.384996, 0.115004, 0.384996], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.9165555, 8.753870419752, 5.951105]}, {"abc": [0.631342, 0.868658, 0.631342], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.7496665, 14.355177868203999, 17.853315000000002]}, {"abc": [0.868658, 0.631342, 0.868658], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.7496665, 19.751165131796, 17.853315000000002]}, {"abc": [0.119994, 0.119994, 0.380006], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.9165555, 5.684390500000001, 2.85638757348]}, {"abc": [0.380006, 0.380006, 0.119994], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.9165555, 5.684390500000001, 9.045822426520001]}, {"abc": [0.993376, 0.506624, 0.993376], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.7496665, 22.586948389312003, 17.853315000000002]}, {"abc": [0.506624, 0.993376, 0.506624], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.7496665, 11.519394610688, 17.853315000000002]}, {"abc": [0.009714, 0.009714, 0.490286], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9165555, 5.6843905, 0.23123613588000003]}, {"abc": [0.490286, 0.490286, 0.009714], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9165555, 5.6843905, 11.67097386412]}, {"abc": [0.500564, 0.999436, 0.999436], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.655130250792002, 17.053171499999998, 17.853315000000002]}, {"abc": [0.999436, 0.500564, 0.500564], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.844202749208002, 17.053171499999998, 17.853315000000002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "F 2 2", "number": 22, "point_group": "222", "symbol": "F222", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb19O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.35832990\n_cell_length_b 16.35832990\n_cell_length_c 16.35832990\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb19O3\n_chemical_formula_sum 'Rb38 O6'\n_cell_volume 3095.29388151\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 Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0\n Rb Rb1 1 0.88638400 0.61361600 0.61361600 1.0\n Rb Rb2 1 0.17270000 0.55103800 0.82730000 1.0\n Rb Rb3 1 0.44896200 0.82730000 0.55103800 1.0\n Rb Rb4 1 0.61361600 0.88638400 0.61361600 1.0\n Rb Rb5 1 0.61361600 0.61361600 0.88638400 1.0\n Rb Rb6 1 0.88638400 0.61361600 0.88638400 1.0\n Rb Rb7 1 0.88638400 0.88638400 0.61361600 1.0\n Rb Rb8 1 0.05103800 0.94896200 0.67270000 1.0\n Rb Rb9 1 0.32730000 0.67270000 0.94896200 1.0\n Rb Rb10 1 0.61361600 0.88638400 0.88638400 1.0\n Rb Rb11 1 0.82730000 0.17270000 0.55103800 1.0\n Rb Rb12 1 0.94896200 0.67270000 0.05103800 1.0\n Rb Rb13 1 0.32730000 0.05103800 0.67270000 1.0\n Rb Rb14 1 0.44896200 0.55103800 0.17270000 1.0\n Rb Rb15 1 0.94896200 0.32730000 0.67270000 1.0\n Rb Rb16 1 0.67270000 0.05103800 0.94896200 1.0\n Rb Rb17 1 0.55103800 0.82730000 0.17270000 1.0\n Rb Rb18 1 0.00000000 0.00000000 0.00000000 1.0\n Rb Rb19 1 0.82730000 0.55103800 0.44896200 1.0\n Rb Rb20 1 0.17270000 0.44896200 0.55103800 1.0\n Rb Rb21 1 0.44896200 0.17270000 0.82730000 1.0\n Rb Rb22 1 0.05103800 0.67270000 0.32730000 1.0\n Rb Rb23 1 0.32730000 0.94896200 0.05103800 1.0\n Rb Rb24 1 0.55103800 0.44896200 0.82730000 1.0\n Rb Rb25 1 0.67270000 0.94896200 0.32730000 1.0\n Rb Rb26 1 0.05103800 0.32730000 0.94896200 1.0\n Rb Rb27 1 0.17270000 0.82730000 0.44896200 1.0\n Rb Rb28 1 0.38638400 0.11361600 0.11361600 1.0\n Rb Rb29 1 0.67270000 0.32730000 0.05103800 1.0\n Rb Rb30 1 0.94896200 0.05103800 0.32730000 1.0\n Rb Rb31 1 0.11361600 0.38638400 0.11361600 1.0\n Rb Rb32 1 0.11361600 0.11361600 0.38638400 1.0\n Rb Rb33 1 0.38638400 0.38638400 0.11361600 1.0\n Rb Rb34 1 0.38638400 0.11361600 0.38638400 1.0\n Rb Rb35 1 0.82730000 0.44896200 0.17270000 1.0\n Rb Rb36 1 0.55103800 0.17270000 0.44896200 1.0\n Rb Rb37 1 0.11361600 0.38638400 0.38638400 1.0\n O O38 1 0.00000000 0.50000000 0.50000000 1.0\n O O39 1 0.50000000 0.00000000 0.50000000 1.0\n O O40 1 0.50000000 0.50000000 0.00000000 1.0\n O O41 1 0.00000000 0.00000000 0.50000000 1.0\n O O42 1 0.00000000 0.50000000 0.00000000 1.0\n O O43 1 0.50000000 0.00000000 0.00000000 1.0\n", "composition": {"O": 6.0, "Rb": 38.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb19O3", "identifiers": {"materials_project_id": "mp-779582"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.7938410970141578, "energy_above_hull": 0.04257345539772617, "formation_energy_per_atom": -0.45083646534090926, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.2031266, "volume": 3095.293881511622}, "record_id": "mp-779582", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 16.358329898335953, "alpha": 59.99999999999999, "b": 16.358329898335953, "beta": 59.99999999999999, "c": 16.358329898335953, "gamma": 59.99999999999999, "matrix": [[0.0, 11.567086, 11.567086], [11.567086, 0.0, 11.567086], [11.567086, 11.567086, 0.0]], "pbc": [true, true, true], "volume": 3095.293881511622}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Rb", "properties": {"magmom": 0.003}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 11.567086, 11.567086]}, {"abc": [0.886384, 0.613616, 0.613616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.195498085952002, 17.350629, 17.350629]}, {"abc": [0.1727, 0.551038, 0.8273], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [15.943354183068001, 11.567086, 8.371539687468001]}, {"abc": [0.448962, 0.8273, 0.551038], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [15.943354183068001, 11.567086, 14.762632312532002]}, {"abc": [0.613616, 0.886384, 0.613616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [17.350629, 14.195498085952002, 17.350629]}, {"abc": [0.613616, 0.613616, 0.886384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [17.350629, 17.350629, 14.195498085952002]}, {"abc": [0.886384, 0.613616, 0.886384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [17.350629, 20.505759914048, 17.350629]}, {"abc": [0.886384, 0.886384, 0.613616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [17.350629, 17.350629, 20.505759914048]}, {"abc": [0.051038, 0.948962, 0.6727], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [18.757903816932, 8.371539687468, 11.567086]}, {"abc": [0.3273, 0.6727, 0.948962], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [18.757903816932, 14.762632312531998, 11.567086]}, {"abc": [0.613616, 0.886384, 0.886384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [20.505759914048, 17.350629, 17.350629]}, {"abc": [0.8273, 0.1727, 0.551038], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [8.371539687468001, 15.943354183068001, 11.567086]}, {"abc": [0.948962, 0.6727, 0.051038], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [8.371539687468, 11.567086, 18.757903816932]}, {"abc": [0.3273, 0.051038, 0.6727], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [8.371539687468, 11.567086, 4.3762681830679995]}, {"abc": [0.448962, 0.551038, 0.1727], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [8.371539687468001, 7.190817816932, 11.567086]}, {"abc": [0.948962, 0.3273, 0.6727], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 18.757903816932, 14.762632312531998]}, {"abc": [0.6727, 0.051038, 0.948962], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 18.757903816932, 8.371539687468]}, {"abc": [0.551038, 0.8273, 0.1727], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 8.371539687468001, 15.943354183068001]}, {"abc": [0.0, 0.0, 0.0], "label": "Rb", "properties": {"magmom": 0.003}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.8273, 0.551038, 0.448962], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 14.762632312532002, 15.943354183068001]}, {"abc": [0.1727, 0.448962, 0.551038], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 8.371539687468001, 7.190817816932]}, {"abc": [0.448962, 0.1727, 0.8273], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 14.762632312532002, 7.190817816932]}, {"abc": [0.051038, 0.6727, 0.3273], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 4.3762681830679995, 8.371539687468]}, {"abc": [0.3273, 0.948962, 0.051038], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [11.567086, 4.3762681830679995, 14.762632312531998]}, {"abc": [0.551038, 0.448962, 0.8273], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.762632312532002, 15.943354183068001, 11.567086]}, {"abc": [0.6727, 0.948962, 0.3273], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.762632312531998, 11.567086, 18.757903816932]}, {"abc": [0.051038, 0.3273, 0.948962], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.762632312531998, 11.567086, 4.3762681830679995]}, {"abc": [0.1727, 0.8273, 0.448962], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [14.762632312532002, 7.190817816932, 11.567086]}, {"abc": [0.386384, 0.113616, 0.113616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.6284120859519997, 5.783543, 5.783543]}, {"abc": [0.6727, 0.3273, 0.051038], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.3762681830679995, 8.371539687468, 11.567086]}, {"abc": [0.948962, 0.051038, 0.3273], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.3762681830679995, 14.762632312531998, 11.567086]}, {"abc": [0.113616, 0.386384, 0.113616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.783543, 2.6284120859519997, 5.783543]}, {"abc": [0.113616, 0.113616, 0.386384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.783543, 5.783543, 2.6284120859519997]}, {"abc": [0.386384, 0.386384, 0.113616], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.783543, 5.783543, 8.938673914048]}, {"abc": [0.386384, 0.113616, 0.386384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.783543, 8.938673914048, 5.783543]}, {"abc": [0.8273, 0.448962, 0.1727], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.190817816932, 11.567086, 14.762632312532002]}, {"abc": [0.551038, 0.1727, 0.448962], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.190817816932, 11.567086, 8.371539687468001]}, {"abc": [0.113616, 0.386384, 0.386384], "label": "Rb", "properties": {"magmom": 0.001}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [8.938673914048, 5.783543, 5.783543]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.567086, 5.783543, 5.783543]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.783543, 11.567086, 5.783543]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.783543, 5.783543, 11.567086]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.783543, 5.783543, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.783543, 0.0, 5.783543]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.783543, 5.783543]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4a 2 3", "number": 226, "point_group": "m-3m", "symbol": "Fm-3c", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77067119\n_cell_length_b 4.79638921\n_cell_length_c 6.75743536\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 Rb2O\n_chemical_formula_sum 'Rb4 O2'\n_cell_volume 154.62360766\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 Rb Rb0 1 0.00000000 0.50307674 0.74949252 1.0\n Rb Rb1 1 -0.00000000 0.49692326 0.25050748 1.0\n Rb Rb2 1 0.50000000 0.99692326 0.24949252 1.0\n Rb Rb3 1 0.50000000 0.00307674 0.75050748 1.0\n O O4 1 -0.00000000 -0.00000000 -0.00000000 1.0\n O O5 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 2.0, "Rb": 4.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-1394"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3181000000000003, "density": 4.015077329276568, "energy_above_hull": 0.0031695866666665573, "formation_energy_per_atom": -1.1299987866666665, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 154.62360766261503}, "record_id": "mp-1394", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.77067119, "alpha": 90.0, "b": 4.79638921, "beta": 90.0, "c": 6.75743536, "gamma": 90.0, "matrix": [[4.77067119, 0.0, 0.0], [0.0, 4.79638921, -0.0], [0.0, 0.0, 6.75743536]], "pbc": [true, true, true], "volume": 154.62360766261503}, "properties": {}, "sites": [{"abc": [0.0, 0.50307674, 0.74949252], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 2.4129518475379754, 5.064647256703507]}, {"abc": [-0.0, 0.49692326, 0.25050748], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 2.3834373624620246, 1.6927881032964927]}, {"abc": [0.5, 0.99692326, 0.24949252], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.385335595, 4.781631967462024, 1.6859295767035072]}, {"abc": [0.5, 0.00307674, 0.75050748], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.385335595, 0.0147572425379754, 5.071505783296493]}, {"abc": [-0.0, -0.0, -0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.385335595, 2.398194605, 3.37871768]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "4/mmm", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44257030\n_cell_length_b 6.44257030\n_cell_length_c 6.44257048\n_cell_angle_alpha 39.22487600\n_cell_angle_beta 39.22487600\n_cell_angle_gamma 39.22487956\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O\n_chemical_formula_sum 'Rb2 O1'\n_cell_volume 96.20782921\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 Rb Rb0 1 0.26180100 0.26180100 0.26180100 1.0\n Rb Rb1 1 0.73819900 0.73819900 0.73819900 1.0\n O O2 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"O": 1.0, "Rb": 2.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-753746"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4534, "density": 3.22648243291277, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.1331683733333329, "is_stable": true, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008154, "volume": 96.20782920808556}, "record_id": "mp-753746", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.442570299604654, "alpha": 39.22487600140643, "b": 6.442570299604654, "beta": 39.22487600140643, "c": 6.442570484900883, "gamma": 39.22487956270166, "matrix": [[6.068802, -2.162488, 0.0], [6.068802, 2.162488, 0.0], [5.298246, 0.0, 3.66542]], "pbc": [true, true, true], "volume": 96.20782920808556}, "properties": {}, "sites": [{"abc": [0.261801, 0.261801, 0.261801], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.564722965850001, 0.0, 0.9596106214200001]}, {"abc": [0.738199, 0.738199, 0.738199], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [12.871127034150001, 0.0, 2.70580937858]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51904700\n_cell_length_b 4.37091300\n_cell_length_c 7.72825216\n_cell_angle_alpha 57.47164502\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O\n_chemical_formula_sum 'Rb4 O2'\n_cell_volume 185.66487598\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 Rb Rb0 1 0.85083900 0.78480200 0.72714500 1.0\n Rb Rb1 1 0.14916100 0.21519800 0.27285500 1.0\n Rb Rb2 1 0.64916100 0.78480200 0.22714500 1.0\n Rb Rb3 1 0.35083900 0.21519800 0.77285500 1.0\n O O4 1 0.50000000 0.50000000 0.00000000 1.0\n O O5 1 0.00000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 2.0, "Rb": 4.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-755459"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.30669999999999986, "density": 3.3437974653258826, "energy_above_hull": 0.01808626333333363, "formation_energy_per_atom": -1.1150821099999995, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.77e-05, "volume": 185.66487597855013}, "record_id": "mp-755459", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.519047, "alpha": 57.47164502120248, "b": 4.370913, "beta": 90.0, "c": 7.7282521607113726, "gamma": 90.0, "matrix": [[6.519047, 0.0, 0.0], [0.0, 4.370913, 0.0], [0.0, 4.155612, 6.515886]], "pbc": [true, true, true], "volume": 185.66487597855013}, "properties": {}, "sites": [{"abc": [0.850839, 0.784802, 0.727145], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.5466594304329995, 6.452033751966, 4.7379939254700005]}, {"abc": [0.149161, 0.215198, 0.272855], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.9723875695669999, 2.074491248034, 1.7778920745300002]}, {"abc": [0.649161, 0.784802, 0.227145], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.2319110695669995, 4.374227751966, 1.48005092547]}, {"abc": [0.350839, 0.215198, 0.772855], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.287135930433, 4.1522972480339995, 5.03583507453]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2595235, 2.1854565, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.2632625, 3.257943]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.13967495\n_cell_length_b 4.62195396\n_cell_length_c 8.69259499\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 Rb2O\n_chemical_formula_sum 'Rb8 O4'\n_cell_volume 286.84910573\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 Rb Rb0 1 0.00730406 0.25000000 0.15656252 1.0\n Rb Rb1 1 0.13659891 0.25000000 0.58832653 1.0\n Rb Rb2 1 0.36340109 0.75000000 0.08832653 1.0\n Rb Rb3 1 0.49269594 0.75000000 0.65656252 1.0\n Rb Rb4 1 0.50730406 0.25000000 0.34343748 1.0\n Rb Rb5 1 0.63659891 0.25000000 0.91167347 1.0\n Rb Rb6 1 0.86340109 0.75000000 0.41167347 1.0\n Rb Rb7 1 0.99269594 0.75000000 0.84343748 1.0\n O O8 1 0.25847296 0.75000000 0.40623083 1.0\n O O9 1 0.24152704 0.25000000 0.90623083 1.0\n O O10 1 0.75847296 0.75000000 0.09376917 1.0\n O O11 1 0.74152704 0.25000000 0.59376917 1.0\n", "composition": {"O": 4.0, "Rb": 8.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-755738"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6455, "density": 4.32858760433692, "energy_above_hull": 0.03195165833333391, "formation_energy_per_atom": -1.101216714999999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0805255, "volume": 286.8491057337499}, "record_id": "mp-755738", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.13967495, "alpha": 90.0, "b": 4.62195396, "beta": 90.0, "c": 8.69259499, "gamma": 90.0, "matrix": [[7.13967495, 0.0, 0.0], [-0.0, 4.62195396, 0.0], [0.0, 0.0, 8.69259499]], "pbc": [true, true, true], "volume": 286.8491057337499}, "properties": {}, "sites": [{"abc": [0.00730406, 0.25, 0.15656252], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.052148614215297, 1.15548849, 1.3609345769737748]}, {"abc": [0.13659891, 0.25, 0.58832653], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.9752718159243045, 1.15548849, 5.114084247162085]}, {"abc": [0.36340109, 0.75, 0.08832653], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.594565659075695, 3.46646547, 0.7677867521620847]}, {"abc": [0.49269594, 0.75, 0.65656252], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.5176888607847028, 3.46646547, 5.707232071973775]}, {"abc": [0.50730406, 0.25, 0.34343748], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.6219860892152966, 1.15548849, 2.985362918026225]}, {"abc": [0.63659891, 0.25, 0.91167347], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.545109290924304, 1.15548849, 7.924808237837915]}, {"abc": [0.86340109, 0.75, 0.41167347], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.1644031340756955, 3.46646547, 3.5785107428379153]}, {"abc": [0.99269594, 0.75, 0.84343748], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.087526335784704, 3.46646547, 7.331660413026225]}, {"abc": [0.25847296, 0.75, 0.40623083], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8454129177643517, 3.46646547, 3.5312000776415418]}, {"abc": [0.24152704, 0.25, 0.90623083], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.724424557235648, 1.15548849, 7.877497572641542]}, {"abc": [0.75847296, 0.75, 0.09376917], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.415250392764352, 3.46646547, 0.8150974173584583]}, {"abc": [0.74152704, 0.25, 0.59376917], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.294262032235648, 1.15548849, 5.161394912358458]}], "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_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.41911253\n_cell_length_b 6.93681805\n_cell_length_c 6.74123180\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 Rb2O\n_chemical_formula_sum 'Rb16 O8'\n_cell_volume 627.51391243\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.02229457 0.73872305 0.00053218 1.0\n Rb Rb1 1 0.02229457 0.76127695 0.50053218 1.0\n Rb Rb2 1 0.20336976 0.11640707 0.14834800 1.0\n Rb Rb3 1 0.20336976 0.38359293 0.64834800 1.0\n Rb Rb4 1 0.29663024 0.88359293 0.64834800 1.0\n Rb Rb5 1 0.29663024 0.61640707 0.14834800 1.0\n Rb Rb6 1 0.47770543 0.23872305 0.00053218 1.0\n Rb Rb7 1 0.47770543 0.26127695 0.50053218 1.0\n Rb Rb8 1 0.52229457 0.73872305 0.49946782 1.0\n Rb Rb9 1 0.52229457 0.76127695 -0.00053218 1.0\n Rb Rb10 1 0.70336976 0.11640707 0.35165200 1.0\n Rb Rb11 1 0.70336976 0.38359293 0.85165200 1.0\n Rb Rb12 1 0.79663024 0.61640707 0.35165200 1.0\n Rb Rb13 1 0.79663024 0.88359293 0.85165200 1.0\n Rb Rb14 1 0.97770543 0.23872305 0.49946782 1.0\n Rb Rb15 1 0.97770543 0.26127695 -0.00053218 1.0\n O O16 1 0.11482335 0.03382814 0.76741391 1.0\n O O17 1 0.11482335 0.46617186 0.26741391 1.0\n O O18 1 0.38517665 0.96617186 0.26741391 1.0\n O O19 1 0.38517665 0.53382814 0.76741391 1.0\n O O20 1 0.61482335 0.03382814 0.73258609 1.0\n O O21 1 0.61482335 0.46617186 0.23258609 1.0\n O O22 1 0.88517665 0.53382814 0.73258609 1.0\n O O23 1 0.88517665 0.96617186 0.23258609 1.0\n", "composition": {"O": 8.0, "Rb": 16.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-776890"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9376, "density": 3.9573671875510814, "energy_above_hull": 0.014070498333333514, "formation_energy_per_atom": -1.1190978749999996, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 627.5139124315658}, "record_id": "mp-776890", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 13.41911253, "alpha": 90.0, "b": 6.93681805, "beta": 90.0, "c": 6.7412318, "gamma": 90.0, "matrix": [[13.41911253, 0.0, 0.0], [0.0, 6.93681805, 0.0], [0.0, 0.0, 6.7412318]], "pbc": [true, true, true], "volume": 627.5139124315658}, "properties": {}, "sites": [{"abc": [0.02229457, 0.73872305, 0.00053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.2991733436379621, 5.124387387191053, 0.0035875487393240003]}, {"abc": [0.02229457, 0.76127695, 0.50053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.2991733436379621, 5.280839687808947, 3.374203448739324]}, {"abc": [0.20336976, 0.11640707, 0.148348], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.729041694639093, 0.8074946643236135, 1.0000482550664]}, {"abc": [0.20336976, 0.38359293, 0.648348], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.729041694639093, 2.6609143606763865, 4.3706641550664]}, {"abc": [0.29663024, 0.88359293, 0.648348], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.980514570360907, 6.129323385676387, 4.3706641550664]}, {"abc": [0.29663024, 0.61640707, 0.148348], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.980514570360907, 4.275903689323613, 1.0000482550664]}, {"abc": [0.47770543, 0.23872305, 0.00053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.410382921362038, 1.6559783621910524, 0.0035875487393240003]}, {"abc": [0.47770543, 0.26127695, 0.50053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.410382921362038, 1.8124306628089477, 3.374203448739324]}, {"abc": [0.52229457, 0.73872305, 0.49946782], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.008729608637962, 5.124387387191053, 3.3670283512606765]}, {"abc": [0.52229457, 0.76127695, -0.00053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.008729608637962, 5.280839687808947, -0.0035875487393240003]}, {"abc": [0.70336976, 0.11640707, 0.351652], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.438597959639091, 0.8074946643236135, 2.3705676449336]}, {"abc": [0.70336976, 0.38359293, 0.851652], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [9.438597959639091, 2.6609143606763865, 5.7411835449336]}, {"abc": [0.79663024, 0.61640707, 0.351652], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [10.690070835360908, 4.275903689323613, 2.3705676449336]}, {"abc": [0.79663024, 0.88359293, 0.851652], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [10.690070835360908, 6.129323385676387, 5.7411835449336]}, {"abc": [0.97770543, 0.23872305, 0.49946782], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [13.119939186362037, 1.6559783621910524, 3.3670283512606765]}, {"abc": [0.97770543, 0.26127695, -0.00053218], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [13.119939186362037, 1.8124306628089477, -0.0035875487393240003]}, {"abc": [0.11482335, 0.03382814, 0.76741391], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5408274547215755, 0.234659652149927, 5.173315053854338]}, {"abc": [0.11482335, 0.46617186, 0.26741391], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5408274547215755, 3.233749372850073, 1.802699153854338]}, {"abc": [0.38517665, 0.96617186, 0.26741391], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.168728810278425, 6.702158397850074, 1.802699153854338]}, {"abc": [0.38517665, 0.53382814, 0.76741391], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.168728810278425, 3.7030686771499273, 5.173315053854338]}, {"abc": [0.61482335, 0.03382814, 0.73258609], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.250383719721576, 0.234659652149927, 4.938532646145662]}, {"abc": [0.61482335, 0.46617186, 0.23258609], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.250383719721576, 3.233749372850073, 1.567916746145662]}, {"abc": [0.88517665, 0.53382814, 0.73258609], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.878285075278423, 3.7030686771499273, 4.938532646145662]}, {"abc": [0.88517665, 0.96617186, 0.23258609], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.878285075278423, 6.702158397850074, 1.567916746145662]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39279898\n_cell_length_b 7.39279898\n_cell_length_c 6.61218900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000873\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O\n_chemical_formula_sum 'Rb6 O3'\n_cell_volume 312.96346856\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.66035900 0.00068300 0.85521600 1.0\n Rb Rb1 1 0.00142900 0.32592900 0.45661000 1.0\n Rb Rb2 1 0.67407100 0.67550000 0.45661000 1.0\n Rb Rb3 1 0.34032400 0.33964100 0.85521600 1.0\n Rb Rb4 1 0.32450000 0.99857100 0.45661000 1.0\n Rb Rb5 1 0.99931700 0.65967600 0.85521600 1.0\n O O6 1 0.33333300 0.66666700 0.64866800 1.0\n O O7 1 0.00000000 0.00000000 0.67748500 1.0\n O O8 1 0.66666700 0.33333300 0.63972100 1.0\n", "composition": {"O": 3.0, "Rb": 6.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-776922"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.19210000000000005, "density": 2.975550522999305, "energy_above_hull": 0.0025751122222219536, "formation_energy_per_atom": -1.1305932611111114, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001106, "volume": 312.9634685574108}, "record_id": "mp-776922", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.39279897597013, "alpha": 90.0, "b": 7.39279897597013, "beta": 90.0, "c": 6.612189, "gamma": 120.00000873412937, "matrix": [[3.696399, -6.402352, 0.0], [3.696399, 6.402352, 0.0], [0.0, 0.0, 6.612189]], "pbc": [true, true, true], "volume": 312.9634685574108}, "properties": {}, "sites": [{"abc": [0.660359, 0.000683, 0.855216], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.443474987758, -4.223477957952, 5.654849827824]}, {"abc": [0.001429, 0.325929, 0.45661], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.210045783842, 2.077563224, 3.01919161929]}, {"abc": [0.674071, 0.6755, 0.45661], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.9885528948290006, 0.009148961008, 3.01919161929]}, {"abc": [0.340324, 0.339641, 0.855216], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.5134219460350002, -0.004372806416000241, 5.654849827824]}, {"abc": [0.3245, 0.998571, 0.45661], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.890598321329, 4.315639814992, 3.01919161929]}, {"abc": [0.999317, 0.659676, 0.855216], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.132300066207, -2.1745012356319995, 5.654849827824]}, {"abc": [0.333333, 0.666667, 0.648668], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.696399, 2.1341216015680002, 4.2891154142520005]}, {"abc": [0.0, 0.0, 0.677485], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 4.479658864665]}, {"abc": [0.666667, 0.333333, 0.639721], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.696399, -2.1341216015680002, 4.229956159268999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3", "number": 143, "point_group": "3", "symbol": "P3", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38196000\n_cell_length_b 6.43319900\n_cell_length_c 6.63174400\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 Rb2O\n_chemical_formula_sum 'Rb4 O2'\n_cell_volume 186.94900057\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 Rb Rb0 1 0.00000000 0.64708200 0.72394700 1.0\n Rb Rb1 1 0.00000000 0.35291800 0.27605300 1.0\n Rb Rb2 1 0.50000000 0.85291800 0.22394700 1.0\n Rb Rb3 1 0.50000000 0.14708200 0.77605300 1.0\n O O4 1 0.00000000 0.00000000 0.00000000 1.0\n O O5 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 2.0, "Rb": 4.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-1101405"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.31279999999999997, "density": 3.3208294230018085, "energy_above_hull": 0.016209781666666867, "formation_energy_per_atom": -1.1169585916666662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004466, "volume": 186.94900057104866}, "record_id": "mp-1101405", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.38196, "alpha": 90.0, "b": 6.433199, "beta": 90.0, "c": 6.631744, "gamma": 90.0, "matrix": [[4.38196, 0.0, 0.0], [0.0, 6.433199, 0.0], [0.0, 0.0, 6.631744]], "pbc": [true, true, true], "volume": 186.94900057104866}, "properties": {}, "sites": [{"abc": [0.0, 0.647082, 0.723947], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 4.162807275318, 4.801031173568]}, {"abc": [0.0, 0.352918, 0.276053], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 2.2703917246820002, 1.830712826432]}, {"abc": [0.5, 0.852918, 0.223947], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.19098, 5.486991224682, 1.485159173568]}, {"abc": [0.5, 0.147082, 0.776053], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.19098, 0.9462077753179999, 5.146584826432]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.19098, 3.2165995, 3.315872]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.31590809\n_cell_length_b 9.42283025\n_cell_length_c 9.43260991\n_cell_angle_alpha 84.45801148\n_cell_angle_beta 67.12447306\n_cell_angle_gamma 140.85656769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O\n_chemical_formula_sum 'Rb6 O3'\n_cell_volume 275.74326097\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.19892695 0.87006689 0.00049163 1.0\n Rb Rb1 1 0.10707777 0.77344542 0.66488202 1.0\n Rb Rb2 1 0.10657450 0.44207468 0.99835763 1.0\n Rb Rb3 1 0.20449596 0.53951683 0.33169346 1.0\n Rb Rb4 1 0.10225678 0.10563490 0.33492352 1.0\n Rb Rb5 1 0.20458041 0.20482594 0.66621980 1.0\n O O6 1 0.65181512 0.32024615 0.33331424 1.0\n O O7 1 0.65760326 -0.00677041 0.66618343 1.0\n O O8 1 0.65206325 0.65397561 0.99876528 1.0\n", "composition": {"O": 3.0, "Rb": 6.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O", "identifiers": {"materials_project_id": "mp-2023482"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7837000000000001, "density": 3.377194457126542, "energy_above_hull": 0.047853428888886995, "formation_energy_per_atom": -1.0192492748611117, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 275.7432609723092}, "record_id": "mp-2023482", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.315908090097167, "alpha": 84.45801147778671, "b": 9.422830252428838, "beta": 67.12447306053438, "c": 9.432609907566512, "gamma": 140.85656769235678, "matrix": [[6.32908437, -3.6694936, -0.00435198], [-6.31881525, 3.66447755, 5.95263875], [-0.00259431, -7.3219508, 5.94669315]], "pbc": [true, true, true], "volume": 275.7432609723092}, "properties": {}, "sites": [{"abc": [0.19892695, 0.87006689, 0.00049163], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-4.238767758475927, 2.4547797248389958, 5.181251731151462]}, {"abc": [0.10707777, 0.77344542, 0.66488202], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-4.211279384530506, -2.4268812522215666, 8.557424531680702]}, {"abc": [0.1065745, 0.44207468, 0.99835763], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-2.12145927661539, -6.08102715305437, 8.567973540040574]}, {"abc": [0.20449596, 0.53951683, 0.33169346], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-2.1156955045317245, -1.2019924998654574, 5.18313805268896]}, {"abc": [0.10225678, 0.1056349, 0.33492352], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-0.021164524464867527, -2.440427415422929, 2.6200487817888387]}, {"abc": [0.20458041, 0.20482594, 0.6662198], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-0.0011789786177311917, -4.878155043978569, 5.180169218650833]}, {"abc": [0.65181512, 0.32024615, 0.33331424], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1009519112819124, -3.658807050293691, 3.885590463467831]}, {"abc": [0.65760326, -0.00677041, 0.66618343], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.203079198149516, -7.315643267593676, 3.918424758669662]}, {"abc": [0.65206325, 0.65397561, 0.99876528], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.007978840523206982, -7.309173222485867, 9.829393440451984]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18679973\n_cell_length_b 5.08255873\n_cell_length_c 5.08255798\n_cell_angle_alpha 72.02607387\n_cell_angle_beta 65.67705785\n_cell_angle_gamma 65.67706131\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O2\n_chemical_formula_sum 'Rb2 O2'\n_cell_volume 88.54103940\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 Rb Rb0 1 0.74373607 0.25626393 0.25626393 1.0\n Rb Rb1 1 0.25626393 0.74373607 0.74373607 1.0\n O O2 1 -0.00000000 0.62688266 0.37311734 1.0\n O O3 1 0.00000000 0.37311734 0.62688266 1.0\n", "composition": {"O": 2.0, "Rb": 2.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O2", "identifiers": {"materials_project_id": "mp-7895"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7766, "density": 3.805924370310321, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2329935612500003, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 88.54103940072844}, "record_id": "mp-7895", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.186799731086583, "alpha": 72.0260738745089, "b": 5.0825587273449875, "beta": 65.67705785001226, "c": 5.082557980242262, "gamma": 65.67706131099138, "matrix": [[3.81317112, 0.0, 1.72887767], [1.58775885, 4.56661157, 1.56763638], [-0.0058917, 0.00289662, 5.08255374]], "pbc": [true, true, true], "volume": 88.54103940072844}, "properties": {}, "sites": [{"abc": [0.74373607, 0.25626393, 0.25626393], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.241368395623198, 1.1710001269365866, 2.990032539194928]}, {"abc": [0.25626393, 0.74373607, 0.74373607], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.153669874376802, 3.3985080630634132, 5.389035250805071]}, {"abc": [-0.0, 0.62688266, 0.37311734], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9931401958944631, 2.863810387337767, 2.8791129956830224]}, {"abc": [0.0, 0.37311734, 0.62688266], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.588726954105537, 1.7056978026622331, 3.7710771243169776]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2", "number": 71, "point_group": "mmm", "symbol": "Immm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62359881\n_cell_length_b 5.62359881\n_cell_length_c 4.25649900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 139.00543450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O2\n_chemical_formula_sum 'Rb2 O2'\n_cell_volume 88.30325678\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 Rb Rb0 1 0.62604400 0.37395600 0.25000000 1.0\n Rb Rb1 1 0.37395600 0.62604400 0.75000000 1.0\n O O2 1 0.91859000 0.08141000 0.25000000 1.0\n O O3 1 0.08141000 0.91859000 0.75000000 1.0\n", "composition": {"O": 2.0, "Rb": 2.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O2", "identifiers": {"materials_project_id": "mp-1206669"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.816172946815486, "energy_above_hull": 0.28027427000000005, "formation_energy_per_atom": -0.9527192912500002, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.9999516, "volume": 88.30325677693452}, "record_id": "mp-1206669", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6235988070647425, "alpha": 90.0, "b": 5.6235988070647425, "beta": 90.0, "c": 4.256499, "gamma": 139.00543449517397, "matrix": [[1.969176, -5.267562, 0.0], [1.969176, 5.267562, 0.0], [0.0, 0.0, 4.256499]], "pbc": [true, true, true], "volume": 88.30325677693452}, "properties": {}, "sites": [{"abc": [0.626044, 0.373956, 0.25], "label": "Rb", "properties": {"magmom": 0.005}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.969176, -1.327889169456, 1.06412475]}, {"abc": [0.373956, 0.626044, 0.75], "label": "Rb", "properties": {"magmom": 0.005}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.969176, 1.327889169456, 3.19237425]}, {"abc": [0.91859, 0.08141, 0.25], "label": "O", "properties": {"magmom": 0.803}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.969176, -4.409897555160001, 1.06412475]}, {"abc": [0.08141, 0.91859, 0.75], "label": "O", "properties": {"magmom": 0.803}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.969176, 4.409897555160001, 3.19237425]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32765200\n_cell_length_b 4.05765800\n_cell_length_c 5.89558962\n_cell_angle_alpha 83.48705618\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O2\n_chemical_formula_sum 'Rb2 O2'\n_cell_volume 102.85919174\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 Rb Rb0 1 0.75000000 0.73564800 0.74928400 1.0\n Rb Rb1 1 0.25000000 0.26435200 0.25071600 1.0\n O O2 1 0.75000000 0.76791800 0.24650300 1.0\n O O3 1 0.25000000 0.23208200 0.75349700 1.0\n", "composition": {"O": 2.0, "Rb": 2.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O2", "identifiers": {"materials_project_id": "mp-1206677"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.276134042225985, "energy_above_hull": 0.30107978000000024, "formation_energy_per_atom": -0.93191378125, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 2.0000125, "volume": 102.85919174383834}, "record_id": "mp-1206677", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.327652, "alpha": 83.48705617997413, "b": 4.057658, "beta": 90.0, "c": 5.895589624236918, "gamma": 90.0, "matrix": [[4.327652, 0.0, 0.0], [0.0, 4.057658, 0.0], [0.0, 0.668723, 5.857541]], "pbc": [true, true, true], "volume": 102.85919174383834}, "properties": {}, "sites": [{"abc": [0.75, 0.735648, 0.749284], "label": "Rb", "properties": {"magmom": 0.011}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.2457389999999995, 3.4860714367159997, 4.3889617506439995]}, {"abc": [0.25, 0.264352, 0.250716], "label": "Rb", "properties": {"magmom": 0.011}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.081913, 1.240309563284, 1.4685792493560001]}, {"abc": [0.75, 0.767918, 0.246503], "label": "O", "properties": {"magmom": 0.744}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2457389999999995, 3.280790841713, 1.4439014291230001]}, {"abc": [0.25, 0.232082, 0.753497], "label": "O", "properties": {"magmom": 0.744}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.081913, 1.445590158287, 4.413639570877]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09494871\n_cell_length_b 4.09494871\n_cell_length_c 4.09494871\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O2\n_chemical_formula_sum 'Rb1 O1'\n_cell_volume 48.55460228\n_cell_formula_units_Z 0\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 Rb Rb0 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, "Rb": 1.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O2", "identifiers": {"materials_project_id": "mp-1209332"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4701190395237846, "energy_above_hull": 0.33423944000000017, "formation_energy_per_atom": -0.8987541212500001, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.0000261, "volume": 48.554602275846364}, "record_id": "mp-1209332", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.094948707946413, "alpha": 59.99999999999999, "b": 4.094948707946413, "beta": 59.99999999999999, "c": 4.094948707946413, "gamma": 59.99999999999999, "matrix": [[0.0, 2.895566, 2.895566], [2.895566, 0.0, 2.895566], [2.895566, 2.895566, 0.0]], "pbc": [true, true, true], "volume": 48.554602275846364}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Rb", "properties": {"magmom": 0.025}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.764}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.895566, 2.895566, 2.895566]}], "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_Rb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.12605320\n_cell_length_b 8.12605320\n_cell_length_c 8.12605320\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O3\n_chemical_formula_sum 'Rb8 O12'\n_cell_volume 413.06375844\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 Rb Rb0 1 0.50000000 0.00000000 0.10234200 1.0\n Rb Rb1 1 0.60234200 0.50000000 0.00000000 1.0\n Rb Rb2 1 0.00000000 0.60234200 0.50000000 1.0\n Rb Rb3 1 0.89765800 0.89765800 0.89765800 1.0\n Rb Rb4 1 0.00000000 0.10234200 0.50000000 1.0\n Rb Rb5 1 0.39765800 0.39765800 0.39765800 1.0\n Rb Rb6 1 0.10234200 0.50000000 0.00000000 1.0\n Rb Rb7 1 0.50000000 0.00000000 0.60234200 1.0\n O O8 1 0.55003200 0.75000000 0.30003200 1.0\n O O9 1 0.75000000 0.44996800 0.69996800 1.0\n O O10 1 0.25000000 0.05003200 0.80003200 1.0\n O O11 1 0.44996800 0.69996800 0.75000000 1.0\n O O12 1 0.05003200 0.80003200 0.25000000 1.0\n O O13 1 0.69996800 0.75000000 0.44996800 1.0\n O O14 1 0.30003200 0.55003200 0.75000000 1.0\n O O15 1 0.25000000 0.19996800 0.94996800 1.0\n O O16 1 0.19996800 0.94996800 0.25000000 1.0\n O O17 1 0.75000000 0.30003200 0.55003200 1.0\n O O18 1 0.94996800 0.25000000 0.19996800 1.0\n O O19 1 0.80003200 0.25000000 0.05003200 1.0\n", "composition": {"O": 12.0, "Rb": 8.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O3", "identifiers": {"materials_project_id": "mp-2571"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.52050375740289, "energy_above_hull": 0.05271233749999915, "formation_energy_per_atom": -1.0238412645000003, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.9996576, "volume": 413.0637584381508}, "record_id": "mp-2571", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.126053195723186, "alpha": 109.47122063449069, "b": 8.126053195723186, "beta": 109.47122063449069, "c": 8.126053195723186, "gamma": 109.47122063449069, "matrix": [[-4.691579, 4.691579, 4.691579], [4.691579, -4.691579, 4.691579], [4.691579, 4.691579, -4.691579]], "pbc": [true, true, true], "volume": 413.0637584381508}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.102342], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-1.865643921982, 2.825935078018, 1.865643921982]}, {"abc": [0.602342, 0.5, 0.0], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-0.4801455780180004, 0.4801455780180004, 5.171724578018001]}, {"abc": [0.0, 0.602342, 0.5], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.171724578018001, -0.4801455780180004, 0.4801455780180004]}, {"abc": [0.897658, 0.897658, 0.897658], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.211433421982, 4.211433421982, 4.211433421982]}, {"abc": [0.0, 0.102342, 0.5], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.825935078018, 1.865643921982, -1.865643921982]}, {"abc": [0.397658, 0.397658, 0.397658], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.865643921982, 1.865643921982, 1.865643921982]}, {"abc": [0.102342, 0.5, 0.0], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.865643921982, -1.865643921982, 2.825935078018]}, {"abc": [0.5, 0.0, 0.602342], "label": "Rb", "properties": {"magmom": 0.002}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.4801455780180004, 5.171724578018001, -0.4801455780180004]}, {"abc": [0.550032, 0.75, 0.300032], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3457894999999995, 0.46945816105600024, 4.691579]}, {"abc": [0.75, 0.449968, 0.699968], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8763313389440004, 4.691579, 2.3457895]}, {"abc": [0.25, 0.050032, 0.800032], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8152476610559996, 4.691579, -2.3457894999999995]}, {"abc": [0.449968, 0.699968, 0.75], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.691579, 2.3457894999999995, 1.8763313389440004]}, {"abc": [0.050032, 0.800032, 0.25], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.691579, -2.3457894999999995, 2.8152476610559996]}, {"abc": [0.699968, 0.75, 0.449968], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3457894999999995, 1.8763313389440004, 4.691578999999999]}, {"abc": [0.300032, 0.550032, 0.75], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.691579, 2.3457894999999995, 0.469458161056]}, {"abc": [0.25, 0.199968, 0.949968], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.222120838944, 4.691579, -2.3457895]}, {"abc": [0.199968, 0.949968, 0.25], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.691579, -2.3457894999999995, 4.222120838944]}, {"abc": [0.75, 0.300032, 0.550032], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.46945816105600047, 4.691578999999999, 2.3457895]}, {"abc": [0.949968, 0.25, 0.199968], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.3457894999999995, 4.222120838944, 4.691579]}, {"abc": [0.800032, 0.25, 0.050032], "label": "O", "properties": {"magmom": 0.269}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.3457894999999995, 2.8152476610559996, 4.691579]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4bd 2c 3", "number": 220, "point_group": "-43m", "symbol": "I-43d", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.19649242\n_cell_length_b 8.19649242\n_cell_length_c 8.19649242\n_cell_angle_alpha 101.39626960\n_cell_angle_beta 113.65342050\n_cell_angle_gamma 113.65342050\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2O3\n_chemical_formula_sum 'Rb8 O12'\n_cell_volume 417.71087058\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 Rb Rb0 1 0.14850400 0.65364700 0.89783800 1.0\n Rb Rb1 1 0.74419100 0.09635300 0.74485800 1.0\n Rb Rb2 1 0.85149600 0.74933400 0.50514200 1.0\n Rb Rb3 1 0.25580900 0.00066600 0.35216200 1.0\n Rb Rb4 1 0.75580900 0.10216200 0.25066600 1.0\n Rb Rb5 1 0.64850400 0.64783800 0.90364700 1.0\n Rb Rb6 1 0.24419100 0.49485800 0.34635300 1.0\n Rb Rb7 1 0.35149600 0.25514200 0.99933400 1.0\n O O8 1 0.50000000 0.82035300 0.32035300 1.0\n O O9 1 0.00000000 0.92964700 0.92964700 1.0\n O O10 1 0.50000000 0.67964700 0.17964700 1.0\n O O11 1 0.00000000 0.07035300 0.07035300 1.0\n O O12 1 0.90218400 0.56512900 0.21245400 1.0\n O O13 1 0.14732500 0.18487100 0.58705500 1.0\n O O14 1 0.09781600 0.31027100 0.66294500 1.0\n O O15 1 0.85267500 0.43972900 0.03754600 1.0\n O O16 1 0.35267500 0.78754600 0.68972900 1.0\n O O17 1 0.40218400 0.96245400 0.81512900 1.0\n O O18 1 0.64732500 0.33705500 0.43487100 1.0\n O O19 1 0.59781600 0.41294500 0.56027100 1.0\n", "composition": {"O": 12.0, "Rb": 8.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb2O3", "identifiers": {"materials_project_id": "mp-1188205"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4813374897839138, "energy_above_hull": 0.06700346999999951, "formation_energy_per_atom": -1.0095501320000004, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 4.0088964, "volume": 417.7108705765643}, "record_id": "mp-1188205", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.196492419154916, "alpha": 101.39626960245451, "b": 8.196492419154916, "beta": 113.65342049648548, "c": 8.196492419154916, "gamma": 113.6534204964855, "matrix": [[-4.4849, -4.4849, 5.191708], [-4.4849, 4.4849, -5.191708], [4.4849, -4.4849, -5.191708]], "pbc": [true, true, true], "volume": 417.7108705765643}, "properties": {}, "sites": [{"abc": [0.148504, 0.653647, 0.897838], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.42914662630000056, -1.7611978055000002, -7.283867681548001]}, {"abc": [0.744191, 0.096353, 0.744858], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-0.42914214139999984, -6.2461022904, -0.5036995101600001]}, {"abc": [0.851496, 0.749334, 0.505142], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-4.914051111199999, -2.7236977096, -2.0921544898399995]}, {"abc": [0.255809, 0.000666, 0.352162], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.4291466262999999, -2.7237021944999995, -0.503694318452]}, {"abc": [0.755809, 0.102162, 0.250666], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-2.7237021944999995, -4.0557533737, 2.092159681548]}, {"abc": [0.648504, 0.647838, 0.903647], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-1.7611978055000002, -4.055753373699999, -4.688013681548]}, {"abc": [0.244191, 0.494858, 0.346353], "label": "Rb", "properties": {"magmom": -0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-1.7612022903999998, -0.42914214140000007, -3.0995535101600007]}, {"abc": [0.351496, 0.255142, 0.999334], "label": "Rb", "properties": {"magmom": 0.0}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.7612022904, -4.9140511112, -4.68800848984]}, {"abc": [0.5, 0.820353, 0.320353], "label": "O", "properties": {"magmom": 0.135}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.4849, 0.0, -3.3263584658480005]}, {"abc": [0.0, 0.929647, 0.929647], "label": "O", "properties": {"magmom": 0.135}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, -9.652911534152]}, {"abc": [0.5, 0.679647, 0.179647], "label": "O", "properties": {"magmom": 0.135}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.4849, 0.0, -1.865349534152]}, {"abc": [0.0, 0.070353, 0.070353], "label": "O", "properties": {"magmom": 0.135}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, -0.730504465848]}, {"abc": [0.902184, 0.565129, 0.212454], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.627917129099999, -2.4644929141, 0.6468920085079994]}, {"abc": [0.147325, 0.184871, 0.587055], "label": "O", "properties": {"magmom": 0.341}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1430171290999998, -2.4644929141, -3.242746008508]}, {"abc": [0.097816, 0.310271, 0.662945], "label": "O", "properties": {"magmom": 0.341}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1430126441999997, -2.020402601, -4.544821183200001]}, {"abc": [0.852675, 0.439729, 0.037546], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.627912644199999, -2.0204115708, 1.9489671831999997]}, {"abc": [0.352675, 0.787546, 0.689729], "label": "O", "properties": {"magmom": 0.343}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0204115708, -1.1430126442000006, -5.838594816800001]}, {"abc": [0.402184, 0.962454, 0.815129], "label": "O", "properties": {"magmom": 0.343}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.4644929141, -1.1430171290999995, -7.140669991492]}, {"abc": [0.647325, 0.337055, 0.434871], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.4644929141, -3.3418828709, -0.6468920085079997]}, {"abc": [0.597816, 0.412945, 0.560271], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.0204026010000002, -3.3418873557999995, -1.9489671832000002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 2bw", "number": 122, "point_group": "-42m", "symbol": "I-42d", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52163403\n_cell_length_b 8.52163310\n_cell_length_c 30.67707631\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000687\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb6O\n_chemical_formula_sum 'Rb24 O4'\n_cell_volume 1929.25786331\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 Rb Rb0 1 0.31707709 0.38981385 0.13972106 1.0\n Rb Rb1 1 0.92726324 0.31707709 0.63972106 1.0\n Rb Rb2 1 0.38981385 0.07273676 0.63972106 1.0\n Rb Rb3 1 0.61018615 0.92726324 0.13972106 1.0\n Rb Rb4 1 0.07273676 0.68292291 0.13972106 1.0\n Rb Rb5 1 0.68292291 0.61018615 0.63972106 1.0\n Rb Rb6 1 0.68292291 0.61018615 0.86027894 1.0\n Rb Rb7 1 0.07273676 0.68292291 0.36027894 1.0\n Rb Rb8 1 0.61018615 0.92726324 0.36027894 1.0\n Rb Rb9 1 0.38981385 0.07273676 0.86027894 1.0\n Rb Rb10 1 0.92726324 0.31707709 0.86027894 1.0\n Rb Rb11 1 0.31707709 0.38981385 0.36027894 1.0\n Rb Rb12 1 0.08667846 0.43230331 0.25000000 1.0\n Rb Rb13 1 0.65437615 0.08667846 0.75000000 1.0\n Rb Rb14 1 0.43230331 0.34562385 0.75000000 1.0\n Rb Rb15 1 0.56769669 0.65437615 0.25000000 1.0\n Rb Rb16 1 0.34562385 0.91332154 0.25000000 1.0\n Rb Rb17 1 0.91332154 0.56769669 0.75000000 1.0\n Rb Rb18 1 -0.00000000 0.00000000 0.00000000 1.0\n Rb Rb19 1 -0.00000000 0.00000000 0.50000000 1.0\n Rb Rb20 1 0.33333300 0.66666700 0.98356561 1.0\n Rb Rb21 1 0.66666700 0.33333300 0.48356561 1.0\n Rb Rb22 1 0.66666700 0.33333300 0.01643439 1.0\n Rb Rb23 1 0.33333300 0.66666700 0.51643439 1.0\n O O24 1 0.33333300 0.66666700 0.18697291 1.0\n O O25 1 0.66666700 0.33333300 0.68697291 1.0\n O O26 1 0.66666700 0.33333300 0.81302709 1.0\n O O27 1 0.33333300 0.66666700 0.31302709 1.0\n", "composition": {"O": 4.0, "Rb": 24.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb6O", "identifiers": {"materials_project_id": "mp-540855"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.8206033971649762, "energy_above_hull": 0.0010510348214283205, "formation_energy_per_atom": -0.5158545964285709, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.161625, "volume": 1929.2578633094852}, "record_id": "mp-540855", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.521634028748286, "alpha": 90.0, "b": 8.521633102101072, "beta": 90.0, "c": 30.67707631, "gamma": 120.00000687417757, "matrix": [[4.26081634, -7.37995194, 0.0], [4.26081634, 7.37995087, -0.0], [0.0, 0.0, 30.67707631]], "pbc": [true, true, true], "volume": 1929.2578633094852}, "properties": {}, "sites": [{"abc": [0.31707709, 0.38981385, 0.13972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.0119324677499595, 0.536793375970495, 4.286233619734089]}, {"abc": [0.92726324, 0.31707709, 0.63972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.301905610584992, -4.503144800726117, 19.624771774734086]}, {"abc": [0.38981385, 0.07273676, 0.63972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.9708431971649674, -2.340013763303388, 19.624771774734086]}, {"abc": [0.61018615, 0.92726324, 0.13972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.550789482835032, 2.3400126933033887, 4.286233619734089]}, {"abc": [0.07273676, 0.68292291, 0.13972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.219727069415008, 4.5031437307261175, 4.286233619734089]}, {"abc": [0.68292291, 0.61018615, 0.63972106], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.50970021225004, -0.5367944459704947, 19.624771774734086]}, {"abc": [0.68292291, 0.61018615, 0.86027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.50970021225004, -0.5367944459704947, 26.390842690265913]}, {"abc": [0.07273676, 0.68292291, 0.36027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.219727069415008, 4.5031437307261175, 11.052304535265911]}, {"abc": [0.61018615, 0.92726324, 0.36027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.550789482835032, 2.3400126933033887, 11.052304535265911]}, {"abc": [0.38981385, 0.07273676, 0.86027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.9708431971649674, -2.340013763303388, 26.390842690265913]}, {"abc": [0.92726324, 0.31707709, 0.86027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.301905610584992, -4.503144800726117, 26.390842690265913]}, {"abc": [0.31707709, 0.38981385, 0.36027894], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.0119324677499595, 0.536793375970495, 11.052304535265911]}, {"abc": [0.08667846, 0.43230331, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.211286005778122, 2.5506943197051672, 7.6692690775]}, {"abc": [0.65437615, 0.08667846, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.1574975911203276, -4.1895817613949715, 23.0078072325]}, {"abc": [0.43230331, 0.34562385, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [3.314604754657794, -0.6396906188026716, 23.0078072325]}, {"abc": [0.56769669, 0.65437615, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.207027925342206, 0.6396895488026724, 7.6692690775]}, {"abc": [0.34562385, 0.91332154, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.364135088879673, 4.189580691394971, 7.6692690775]}, {"abc": [0.91332154, 0.56769669, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [6.3103466742218774, -2.550695389705167, 23.0078072325]}, {"abc": [-0.0, 0.0, 0.0], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.0, 0.5], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 15.338538155]}, {"abc": [0.333333, 0.666667, 0.98356561], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.26081634, 2.4599881866342703, 30.1729172738617]}, {"abc": [0.666667, 0.333333, 0.48356561], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.26081634, -2.4599892566342705, 14.8343791188617]}, {"abc": [0.666667, 0.333333, 0.01643439], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.26081634, -2.4599892566342705, 0.5041590361383009]}, {"abc": [0.333333, 0.666667, 0.51643439], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.26081634, 2.4599881866342703, 15.842697191138301]}, {"abc": [0.333333, 0.666667, 0.18697291], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.26081634, 2.4599881866342703, 5.735782227972762]}, {"abc": [0.666667, 0.333333, 0.68697291], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.26081634, -2.4599892566342705, 21.074320382972765]}, {"abc": [0.666667, 0.333333, 0.81302709], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.26081634, -2.4599892566342705, 24.941294082027238]}, {"abc": [0.333333, 0.666667, 0.31302709], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.26081634, 2.4599881866342703, 9.60275592702724]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Rb9O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.42725306\n_cell_length_b 11.77410128\n_cell_length_c 14.27902434\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 105.54070696\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb9O2\n_chemical_formula_sum 'Rb18 O4'\n_cell_volume 1365.01418748\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 Rb Rb0 1 0.72622656 0.45474501 0.88701636 1.0\n Rb Rb1 1 0.27377344 0.54525499 0.38701636 1.0\n Rb Rb2 1 0.27377344 0.54525499 0.11298364 1.0\n Rb Rb3 1 0.72622656 0.45474501 0.61298364 1.0\n Rb Rb4 1 0.93948697 0.18432925 0.87433094 1.0\n Rb Rb5 1 0.06051303 0.81567075 0.37433194 1.0\n Rb Rb6 1 0.06051303 0.81567075 0.12566906 1.0\n Rb Rb7 1 0.93948697 0.18432925 0.62566906 1.0\n Rb Rb8 1 0.02549044 0.89827818 0.75000000 1.0\n Rb Rb9 1 0.97450956 0.10172182 0.25000000 1.0\n Rb Rb10 1 0.14781624 0.49565723 0.75000000 1.0\n Rb Rb11 1 0.85218376 0.50434277 0.25000000 1.0\n Rb Rb12 1 0.56634975 0.15067165 0.75000000 1.0\n Rb Rb13 1 0.43365025 0.84932835 0.25000000 1.0\n Rb Rb14 1 0.61298264 0.86413337 0.61170920 1.0\n Rb Rb15 1 0.38701736 0.13586663 0.11170920 1.0\n Rb Rb16 1 0.38701736 0.13586663 0.38829080 1.0\n Rb Rb17 1 0.61298264 0.86413337 0.88829080 1.0\n O O18 1 0.15444632 0.65900006 0.25000000 1.0\n O O19 1 0.84555368 0.34099994 0.75000000 1.0\n O O20 1 0.22159972 0.99528696 0.25000000 1.0\n O O21 1 0.77840028 0.00471304 0.75000000 1.0\n", "composition": {"O": 4.0, "Rb": 18.0}, "description": "", "elements": ["O", "Rb"], "formula": "Rb9O2", "identifiers": {"materials_project_id": "mp-27561"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.9493406868242642, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6578798943181806, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.341277, "volume": 1365.0141874766755}, "record_id": "mp-27561", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.427253059904563, "alpha": 90.0, "b": 11.774101275285538, "beta": 90.0, "c": 14.27902434, "gamma": 105.5407069600432, "matrix": [[8.42692696, -0.074136, 0.0], [-3.05463776, 11.37095638, 0.0], [0.0, 0.0, 14.27902434]], "pbc": [true, true, true], "volume": 1365.0141874766755}, "properties": {}, "sites": [{"abc": [0.72622656, 0.45474501, 0.88701636], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.730776898814479, 5.117046140480505, 12.6657281944182]}, {"abc": [0.27377344, 0.54525499, 0.38701636], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.6415123011855197, 6.179774239519497, 5.526216024418202]}, {"abc": [0.27377344, 0.54525499, 0.11298364], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.6415123011855197, 6.179774239519497, 1.6132961455817976]}, {"abc": [0.72622656, 0.45474501, 0.61298364], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.730776898814479, 5.117046140480505, 8.752808315581799]}, {"abc": [0.93948697, 0.18432925, 0.87433094], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.353928988739231, 2.026350055300195, 12.484592773475079]}, {"abc": [0.06051303, 0.81567075, 0.37433194], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-1.9816397887392312, 9.270470324699806, 5.345094882499419]}, {"abc": [0.06051303, 0.81567075, 0.12566906], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-1.9816397887392312, 9.270470324699806, 1.7944315665249204]}, {"abc": [0.93948697, 0.18432925, 0.62566906], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.353928988739231, 2.026350055300195, 8.93394373652492]}, {"abc": [0.02549044, 0.89827818, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-2.5291083715538147, 10.21239224262595, 10.709268255]}, {"abc": [0.97450956, 0.10172182, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [7.901397571553813, 1.0844281373740516, 3.569756085]}, {"abc": [0.14781624, 0.49565723, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [-0.2684166327931745, 5.625138236992988, 10.709268255]}, {"abc": [0.85218376, 0.50434277, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [5.640705832793174, 5.671682143007013, 3.569756085]}, {"abc": [0.56634975, 0.15067165, 0.75], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.312340665612756, 1.671293854786627, 10.709268255]}, {"abc": [0.43365025, 0.84932835, 0.25], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.0599485343872441, 9.625526525213372, 3.569756085]}, {"abc": [0.61298264, 0.86413337, 0.6117092], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.525945513349923, 9.78057877577336, 8.734610555801927]}, {"abc": [0.38701736, 0.13586663, 0.1117092], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.8463436866500764, 1.5162416042266393, 1.5950983858019279]}, {"abc": [0.38701736, 0.13586663, 0.3882908], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.8463436866500764, 1.5162416042266393, 5.544413784198071]}, {"abc": [0.61298264, 0.86413337, 0.8882908], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.525945513349923, 9.78057877577336, 12.683925954198072]}, {"abc": [0.15444632, 0.65900006, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7114986092374787, 7.482010904297863, 3.569756085]}, {"abc": [0.84555368, 0.34099994, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.083787809237477, 3.8148094757021376, 10.709268255]}, {"abc": [0.22159972, 0.99528696, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1728364752551583, 11.300936090900887, 3.569756085]}, {"abc": [0.77840028, 0.00471304, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.545125675255159, -0.004115710900884792, 10.709268255]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08842973\n_cell_length_b 4.08843111\n_cell_length_c 4.50401697\n_cell_angle_alpha 116.99191547\n_cell_angle_beta 116.99191686\n_cell_angle_gamma 90.00000592\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb1 O2'\n_cell_volume 57.73070741\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 Rb Rb0 1 -0.00000000 -0.00000000 -0.00000000 1.0\n O O1 1 0.40279149 0.40279149 0.80558097 1.0\n O O2 1 0.59720851 0.59720851 0.19441903 1.0\n", "composition": {"O": 2.0, "Rb": 1.0}, "description": "", "elements": ["O", "Rb"], "formula": "RbO2", "identifiers": {"materials_project_id": "mp-12105"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.3787543464125065, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.9722602958333333, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.9999999, "volume": 57.73070741301644}, "record_id": "mp-12105", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.08842972717002, "alpha": 116.99191547141658, "b": 4.08843110997035, "beta": 116.99191685573703, "c": 4.504016974763859, "gamma": 90.00000591721182, "matrix": [[3.63209647, -0.0, -1.87700103], [-0.97000028, 3.5001765, -1.87700103], [0.0264362, 0.03475811, 4.50380527]], "pbc": [true, true, true], "volume": 57.73070741301645}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, -0.0], "label": "Rb", "properties": {}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.40279149, 0.40279149, 0.80558097], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0935661905325371, 1.4378417796671514, 2.1160997348872423]}, {"abc": [0.59720851, 0.59720851, 0.19441903], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5949661994674627, 2.097092830332848, -1.3662965248872427]}], "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_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.80872086\n_cell_length_b 6.80872086\n_cell_length_c 6.80872086\n_cell_angle_alpha 131.77573773\n_cell_angle_beta 131.77573773\n_cell_angle_gamma 70.58345621\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb2 O4'\n_cell_volume 171.98830335\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 Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0\n Rb Rb1 1 0.75000000 0.25000000 0.50000000 1.0\n O O2 1 0.72643000 0.72643000 0.00000000 1.0\n O O3 1 0.27357000 0.27357000 0.00000000 1.0\n O O4 1 0.02357000 0.52357000 0.50000000 1.0\n O O5 1 0.47643000 0.97643000 0.50000000 1.0\n", "composition": {"O": 4.0, "Rb": 2.0}, "description": "", "elements": ["O", "Rb"], "formula": "RbO2", "identifiers": {"materials_project_id": "mp-33234"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.2682691182436767, "energy_above_hull": 1.0350931183333332, "formation_energy_per_atom": 0.0628328224999996, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.9999676, "volume": 171.9883033493235}, "record_id": "mp-33234", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.808720856107482, "alpha": 131.77573772760104, "b": 6.808720856107482, "beta": 131.77573772760104, "c": 6.808720856107482, "gamma": 70.5834562050124, "matrix": [[-2.781524, 2.781524, 5.557421], [2.781524, -2.781524, 5.557421], [2.781524, 2.781524, -5.557421]], "pbc": [true, true, true], "volume": 171.9883033493235}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Rb", "properties": {"magmom": 0.014}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Rb", "properties": {"magmom": 0.014}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.781524, 2.7787105]}, {"abc": [0.72643, 0.72643, 0.0], "label": "O", "properties": {"magmom": 1.158}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.074154674059999]}, {"abc": [0.27357, 0.27357, 0.0], "label": "O", "properties": {"magmom": 1.158}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 3.0406873259399996]}, {"abc": [0.02357, 0.52357, 0.5], "label": "O", "properties": {"magmom": 1.158}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.781524, 2.220446049250313e-16, 0.2619768259399997]}, {"abc": [0.47643, 0.97643, 0.5], "label": "O", "properties": {"magmom": 1.158}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.781524, 2.220446049250313e-16, 5.295444174060001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw 2bw -1bw", "number": 141, "point_group": "4/mmm", "symbol": "I4_1/amd", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09738000\n_cell_length_b 4.09738000\n_cell_length_c 5.97614000\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 RbO2\n_chemical_formula_sum 'Rb1 O2'\n_cell_volume 100.33056303\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 Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0\n O O1 1 0.00000000 0.00000000 0.00000000 1.0\n O O2 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"O": 2.0, "Rb": 1.0}, "description": "", "elements": ["O", "Rb"], "formula": "RbO2", "identifiers": {"materials_project_id": "mp-1219565"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.9441521377011546, "energy_above_hull": 1.0038897866666665, "formation_energy_per_atom": 0.03162949083333307, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.9999993, "volume": 100.33056303085542}, "record_id": "mp-1219565", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.09738, "alpha": 90.0, "b": 4.09738, "beta": 90.0, "c": 5.97614, "gamma": 90.0, "matrix": [[4.09738, 0.0, 0.0], [0.0, 4.09738, 0.0], [0.0, 0.0, 5.97614]], "pbc": [true, true, true], "volume": 100.33056303085542}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Rb", "properties": {"magmom": 0.004}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [0.0, 0.0, 2.98807]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 1.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 1.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.04869, 2.04869, 2.98807]}], "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_RbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17611400\n_cell_length_b 6.65622500\n_cell_length_c 9.01787335\n_cell_angle_alpha 56.11994420\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO3\n_chemical_formula_sum 'Rb4 O12'\n_cell_volume 307.77511090\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 Rb Rb0 1 0.74332000 0.22347000 0.41458100 1.0\n Rb Rb1 1 0.24332000 0.77653000 0.08541900 1.0\n Rb Rb2 1 0.25668000 0.77653000 0.58541900 1.0\n Rb Rb3 1 0.75668000 0.22347000 0.91458100 1.0\n O O4 1 0.43741100 0.10733500 0.20271500 1.0\n O O5 1 0.93741100 0.89266500 0.29728500 1.0\n O O6 1 0.56258900 0.89266500 0.79728500 1.0\n O O7 1 0.06258900 0.10733500 0.70271500 1.0\n O O8 1 0.20580900 0.29048000 0.59988000 1.0\n O O9 1 0.70580900 0.70952000 0.90012000 1.0\n O O10 1 0.79419100 0.70952000 0.40012000 1.0\n O O11 1 0.29419100 0.29048000 0.09988000 1.0\n O O12 1 0.25713600 0.31479200 0.44258800 1.0\n O O13 1 0.75713600 0.68520800 0.05741200 1.0\n O O14 1 0.74286400 0.68520800 0.55741200 1.0\n O O15 1 0.24286400 0.31479200 0.94258800 1.0\n", "composition": {"O": 12.0, "Rb": 4.0}, "description": "", "elements": ["O", "Rb"], "formula": "RbO3", "identifiers": {"materials_project_id": "mp-1806"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8948, "density": 2.880356461934487, "energy_above_hull": 0.0827598418749993, "formation_energy_per_atom": -0.6464353800000007, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.9993257, "volume": 307.77511089530907}, "record_id": "mp-1806", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.176114, "alpha": 56.11994419542687, "b": 6.656225, "beta": 90.0, "c": 9.017873348366399, "gamma": 90.0, "matrix": [[6.176114, 0.0, 0.0], [0.0, 6.656225, 0.0], [0.0, 5.027069, 7.486696]], "pbc": [true, true, true], "volume": 307.77511089530907}, "properties": {}, "sites": [{"abc": [0.74332, 0.22347, 0.414581], "label": "Rb", "properties": {"magmom": 0.006}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.59082905848, 3.5715938938389997, 3.103841914376]}, {"abc": [0.24332, 0.77653, 0.085419], "label": "Rb", "properties": {"magmom": 0.006}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.5027720584800002, 5.598165606161, 0.639506085624]}, {"abc": [0.25668, 0.77653, 0.585419], "label": "Rb", "properties": {"magmom": 0.006}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [1.58528494152, 8.111700106161, 4.382854085624]}, {"abc": [0.75668, 0.22347, 0.914581], "label": "Rb", "properties": {"magmom": 0.006}, "species": [{"element": "Rb", "occu": 1.0}], "xyz": [4.67334194152, 6.085128393839, 6.847189914376]}, {"abc": [0.437411, 0.107335, 0.202715], "label": "O", "properties": {"magmom": 0.248}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.701500200854, 1.7335082027100002, 1.51766557964]}, {"abc": [0.937411, 0.892665, 0.297285], "label": "O", "properties": {"magmom": 0.248}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.789557200854, 7.43625129729, 2.22568242036]}, {"abc": [0.562589, 0.892665, 0.797285], "label": "O", "properties": {"magmom": 0.248}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.474613799146, 9.949785797290001, 5.96903042036]}, {"abc": [0.062589, 0.107335, 0.702715], "label": "O", "properties": {"magmom": 0.248}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.38655679914600005, 4.24704270271, 5.26101357964]}, {"abc": [0.205809, 0.29048, 0.59988], "label": 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[{"element": "O", "occu": 1.0}], "xyz": [4.676158249504001, 4.849512705228, 0.429826190752]}, {"abc": [0.742864, 0.685208, 0.557412], "label": "O", "properties": {"magmom": 0.234}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.5880127504959995, 7.363047205228001, 4.173174190752]}, {"abc": [0.242864, 0.314792, 0.942588], "label": "O", "properties": {"magmom": 0.234}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.499955750496, 6.833781294772001, 7.056869809248]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}} | |
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