element(s):
['C', 'O']
AFLOW prototype label:
AB2_oP24_19_2a_4a
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']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'O', 'O', 'O', 'O']
representative atom coordinates =  [[0.50569647 0.81728322 0.41739587]
 [0.55850285 0.69200965 0.0851669 ]
 [0.82945764 0.50568715 0.58338846]
 [0.67811818 0.77858844 0.25137073]
 [0.25761526 0.67061924 0.44218739]
 [0.71709881 0.78938876 0.9352991 ]]
spacegroup =  19
cell =  [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]]
=========================================