element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI20_140_b_ah_c
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0809', '1.4329351', '0.77677747']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'O', 'Si']
representative atom coordinates =  [[0.         0.5        0.25      ]
 [0.         0.         0.25      ]
 [0.77677747 0.27677747 0.        ]
 [0.         0.         0.        ]]
spacegroup =  140
cell =  [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]]
=========================================