element(s):
['H', 'O']
AFLOW prototype label:
A2B_oP36_19_6a_3a
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', '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:
2
Parameter values for parameter set 0:
['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249']
Parameter values for parameter set 1:
['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O']
representative atom coordinates =  [[0.83845746 0.47836404 0.96628547]
 [0.79578162 0.76492415 0.09355391]
 [0.46884529 0.31664231 0.77254463]
 [0.32596556 0.39780952 0.65311513]
 [0.47422216 0.58779072 0.28548628]
 [0.41136067 0.86541171 0.41356467]
 [0.74759139 0.62405845 0.0067511 ]
 [0.38746532 0.49611754 0.74525964]
 [0.51092873 0.76730654 0.36110249]]
spacegroup =  19
cell =  [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]]
=========================================