element(s):
['C', 'H', 'O']
AFLOW prototype label:
A2BC2_mP20_11_4e_2e_4e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O']
representative atom coordinates =  [[0.90296107 0.25       0.20347872]
 [0.69458756 0.25       0.10468049]
 [0.58931755 0.25       0.31516946]
 [0.80620282 0.25       0.41910061]
 [0.22198711 0.25       0.2385684 ]
 [0.73260815 0.25       0.78461232]
 [0.09419195 0.25       0.12293891]
 [0.61673762 0.25       0.9120898 ]
 [0.40076208 0.25       0.38422171]
 [0.8781981  0.25       0.60690307]]
spacegroup =  11
cell =  [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]]
=========================================