element(s):
['Al', 'Ca', 'O', 'Si']
AFLOW prototype label:
A2B2C7D_tP24_113_e_e_cef_a
Parameter names:
['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.6759', '0.67560807', '0.82227926', '0.14425315', '0.97539775', '0.34465717', '0.51537681', '0.1452187', '0.3092328', '0.15110751', '0.093873907', '0.17757643']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ca', 'O', 'O', 'O', 'Si']
representative atom coordinates =  [[0.14425315 0.64425315 0.97539775]
 [0.34465717 0.84465717 0.51537681]
 [0.         0.5        0.82227926]
 [0.1452187  0.6452187  0.3092328 ]
 [0.15110751 0.09387391 0.17757643]
 [0.         0.         0.        ]]
spacegroup =  113
cell =  [[7.6759, 0, 0], [0, 7.6759, 0], [0, 0, 5.1859]]
=========================================