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| # generated using pymatgen | |
| data_LiMn2O4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.70118782 | |
| _cell_length_b 8.06767022 | |
| _cell_length_c 9.87795035 | |
| _cell_angle_alpha 114.09949373 | |
| _cell_angle_beta 106.76964054 | |
| _cell_angle_gamma 90.00002135 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural LiMn2O4 | |
| _chemical_formula_sum 'Li6 Mn12 O24' | |
| _cell_volume 393.47630577 | |
| _cell_formula_units_Z 6 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_oxidation_number | |
| Li+ 1.0 | |
| Mn3+ 3.0 | |
| Mn4+ 4.0 | |
| O2- -2.0 | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Li+ Li0 1 0.91714273 0.04131819 0.83347123 1 | |
| Li+ Li1 1 0.58335526 0.70911487 0.16676469 1 | |
| Li+ Li2 1 0.08323822 0.95802295 0.16684024 1 | |
| Li+ Li3 1 0.75056154 0.62548778 0.49989611 1 | |
| Li+ Li4 1 0.41715766 0.29060308 0.83357001 1 | |
| Li+ Li5 1 0.25003958 0.37445342 0.50018293 1 | |
| Mn3+ Mn6 1 0.83358214 0.33306641 0.16680334 1 | |
| Mn3+ Mn7 1 0.66809993 0.66615172 0.83358383 1 | |
| Mn3+ Mn8 1 0.16797705 0.66624466 0.83358751 1 | |
| Mn3+ Mn9 1 0.00039185 0.99958913 0.50013453 1 | |
| Mn3+ Mn10 1 0.33359680 0.33299799 0.16683103 1 | |
| Mn3+ Mn11 1 0.50029665 0.99960030 0.50012492 1 | |
| Mn4+ Mn12 1 0.50070403 0.99972330 0.00020421 1 | |
| Mn4+ Mn13 1 0.16707531 0.66622817 0.33349613 1 | |
| Mn4+ Mn14 1 0.00077602 0.49968002 0.00022251 1 | |
| Mn4+ Mn15 1 0.83417104 0.33282978 0.66685445 1 | |
| Mn4+ Mn16 1 0.33430183 0.83272152 0.66698147 1 | |
| Mn4+ Mn17 1 0.66698763 0.16655350 0.33349705 1 | |
| O2- O18 1 0.82542226 0.08711994 0.65018107 1 | |
| O2- O19 1 0.14258653 0.42877551 0.83357077 1 | |
| O2- O20 1 0.50865415 0.24534957 0.01687179 1 | |
| O2- O21 1 0.49291906 0.75395612 0.98347559 1 | |
| O2- O22 1 0.97542250 0.23692762 0.50009031 1 | |
| O2- O23 1 0.35872214 0.09551602 0.16675809 1 | |
| O2- O24 1 0.47548904 0.76218014 0.50013846 1 | |
| O2- O25 1 0.00871754 0.27056033 0.01682709 1 | |
| O2- O26 1 0.30894205 0.57045269 0.16695366 1 | |
| O2- O27 1 0.67541170 0.93741069 0.35024778 1 | |
| O2- O28 1 0.15852979 0.42048160 0.31679160 1 | |
| O2- O29 1 0.32540385 0.06180908 0.65010675 1 | |
| O2- O30 1 0.65862057 0.39554984 0.31685382 1 | |
| O2- O31 1 0.64264563 0.90368470 0.83363130 1 | |
| O2- O32 1 0.99298078 0.72871349 0.98362566 1 | |
| O2- O33 1 0.34299453 0.60372501 0.68359964 1 | |
| O2- O34 1 0.02584613 0.76221785 0.50030835 1 | |
| O2- O35 1 0.17534743 0.91197518 0.35010492 1 | |
| O2- O36 1 0.69255997 0.42879261 0.83354118 1 | |
| O2- O37 1 0.19251743 0.90360317 0.83355327 1 | |
| O2- O38 1 0.85869384 0.57047595 0.16677477 1 | |
| O2- O39 1 0.80876520 0.09575025 0.16693826 1 | |
| O2- O40 1 0.84299557 0.57868936 0.68355179 1 | |
| O2- O41 1 0.52556405 0.23711750 0.50026589 1 | |