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fairchem_uma_demo
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fairchem_uma_demo
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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