element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_oP20_62_c_cd_a
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1034', '1.4086883', '1.0036054', '0.49895846', '0.00095716699', '0.00014735025', '0.96273759', '0.25169156', '0.98083225', '0.75171527']
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 =  [[4.9895846e-01 2.5000000e-01 9.5716699e-04]
 [1.4735025e-04 2.5000000e-01 9.6273759e-01]
 [2.5169156e-01 9.8083225e-01 7.5171527e-01]
 [0.0000000e+00 0.0000000e+00 0.0000000e+00]]
spacegroup =  62
cell =  [[5.1034, 0, 0], [0, 7.1891, 0], [0, 0, 5.1218]]
=========================================