element(s):
['C', 'H', 'O']
AFLOW prototype label:
AB3C3_mP28_14_e_3e_3e
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:
['5.1854', '0.79756624', '2.7941721', '119.4183', '0.0061710198', '0.067426981', '0.95103208', '0.78821568', '0.02597956', '0.78430239', '0.49668533', '0.72237993', '0.8415634', '0.25118796', '0.51283375', '0.85678433', '0.8027077', '0.94075202', '0.86214651', '0.19422499', '0.26657962', '0.96050157', '0.28742869', '0.6442878', '0.80720545']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'H', 'H', 'H', 'O', 'O', 'O']
representative atom coordinates =  [[0.10410686 0.06742698 0.05513894]
 [0.2196109  0.02597956 0.00391329]
 [0.81355853 0.72237993 0.65512193]
 [0.5376193  0.51283375 0.39440363]
 [0.07841468 0.94075202 0.94056119]
 [0.27322185 0.26657962 0.23372342]
 [0.67301779 0.6442878  0.48022324]]
spacegroup =  14
cell =  [[12.7676, 0, 0], [0, 4.1357, 0], [-11.98317429543, 0, 5.1257242771479]]
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