element(s):
['C', 'H', 'O', 'P']
AFLOW prototype label:
A4B12C3D2_mC84_15_2f_6f_ef_f
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.3128', '1.0750289', '1.5509455', '110.1774', '0.52697122', '0.2901235', '0.9616213', '0.045194603', '0.69019916', '0.66725447', '0.18312975', '0.22686969', '0.87619178', '0.078959874', '0.19526501', '0.011141347', '0.9711559', '0.3941435', '0.91111836', '0.023033215', '0.58778049', '0.70995715', '0.1101416', '0.64359187', '0.56992904', '0.21643736', '0.73253834', '0.75412697', '0.24672233', '0.95185716', '0.73782623', '0.10200724', '0.36715425', '0.11313986', '0.14109676']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'P']
representative atom coordinates =  [[0.2901235  0.9616213  0.0451946 ]
 [0.69019916 0.66725447 0.18312975]
 [0.22686969 0.87619178 0.07895987]
 [0.19526501 0.01114135 0.9711559 ]
 [0.3941435  0.91111836 0.02303321]
 [0.58778049 0.70995715 0.1101416 ]
 [0.14359187 0.06992904 0.21643736]
 [0.73253834 0.75412697 0.24672233]
 [0.         0.52697122 0.25      ]
 [0.45185716 0.23782623 0.10200724]
 [0.36715425 0.11313986 0.14109676]]
spacegroup =  15
cell =  [[8.3128, 0, 0], [0, 8.9365, 0], [-4.4470530814434, 0, 12.101464051131]]
=========================================