element(s):
['Al', 'Ca', 'O']
AFLOW prototype label:
A2BC4_hP42_173_2c_a2b_4c
Parameter names:
['a', 'c/a', 'z1', 'z2', '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:
1
Parameter values for parameter set 0:
['8.8322', '0.92905505', '0.22543399', '0.237367', '0.80470281', '0.027832008', '0.34302316', '0.54422361', '0.68146777', '0.020327607', '0.43685783', '0.73538731', '0.12007287', '0.24140582', '0.90173736', '0.44771302', '0.51906445', '0.88648135', '0.11225179', '0.53503528', '0.2091736', '0.4175276', '0.41034086']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O']
representative atom coordinates =  [[0.34302316 0.31519115 0.54422361]
 [0.02032761 0.33885984 0.43685783]
 [0.         0.         0.22543399]
 [0.33333333 0.66666667 0.737367  ]
 [0.33333333 0.66666667 0.30470281]
 [0.12007287 0.38468556 0.24140582]
 [0.44771302 0.54597566 0.51906445]
 [0.11225179 0.22577044 0.53503528]
 [0.4175276  0.208354   0.41034086]]
spacegroup =  173
cell =  [[8.8322, 0, 0], [-4.4161, 7.6489095713049, 0], [0, 0, 8.2056]]
=========================================