element(s):
['Ca', 'H']
AFLOW prototype label:
AB2_oP12_62_c_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.874', '0.6061287', '1.1489105', '0.76021679', '0.8901829', '0.64468759', '0.5730107', '0.026180425', '0.32233202']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'H', 'H']
representative atom coordinates =  [[0.76021679 0.25       0.8901829 ]
 [0.64468759 0.25       0.5730107 ]
 [0.02618043 0.25       0.32233202]]
spacegroup =  62
cell =  [[5.874, 0, 0], [0, 3.5604, 0], [0, 0, 6.7487]]
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