element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_mC60_15_cf_e4f_ef
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.9381', '0.58022633', '0.88992386', '68.7243', '0.64224576', '0.15998367', '0.58736331', '0.26068516', '0.00102159', '0.62777594', '0.09569984', '0.40375269', '0.72911977', '0.10105419', '0.11269278', '0.6116703', '0.80619913', '0.2522659', '0.54989768', '0.55625788', '0.10542368', '0.62791414', '0.047113149', '0.25549728']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.3383849  0.01068516 0.00102159]
 [0.         0.39224576 0.25      ]
 [0.78152863 0.84569984 0.40375269]
 [0.59181255 0.85105419 0.11269278]
 [0.6139362  0.55619913 0.2522659 ]
 [0.40532136 0.30625788 0.10542368]
 [0.         0.90998367 0.25      ]
 [0.63341142 0.79711315 0.25549728]]
spacegroup =  15
cell =  [[11.9381, 0, 0], [0, 6.9268, 0], [-8.0831344858412, 0, 9.8999610794085]]
=========================================