element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
A2B4C_mP28_14_2e_4e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.8991', '0.47067625', '0.94183315', '154.3584', '0.24297983', '0.65472244', '0.73408468', '0.25702596', '0.089305958', '0.56129139', '0.12158544', '0.95112095', '0.72065888', '0.49193301', '0.20152263', '0.1551215', '0.074114535', '0.39067899', '0.70372689', '0.36433237', '0.26748931', '0.82538496', '0.25958703', '0.18674694', '0.84694729']
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', 'Si']
representative atom coordinates =  [[0.75702017 0.65472244 0.50889515]
 [0.74297404 0.08930596 0.69573457]
 [0.87841456 0.95112095 0.40092656]
 [0.50806699 0.20152263 0.33681151]
 [0.92588547 0.39067899 0.37038764]
 [0.63566763 0.26748931 0.53894741]
 [0.74041297 0.18674694 0.41263974]]
spacegroup =  14
cell =  [[5.6061, 0, 0], [0, 6.0713, 0], [1.1269210197829, 0, 12.096420563752]]
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