element(s):
['Al', 'Ca', 'Si']
AFLOW prototype label:
ABC_hP18_186_3b_3a_3b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2065', '6.2242006', '0.00063980566', '0.16869096', '0.33292629', '0.59090148', '0.75150695', '0.91046613', '0.079035258', '0.25019014', '0.42200299']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 5.9090148e-01]
 [3.3333333e-01 6.6666667e-01 7.5150695e-01]
 [3.3333333e-01 6.6666667e-01 9.1046613e-01]
 [0.0000000e+00 0.0000000e+00 6.3980566e-04]
 [0.0000000e+00 0.0000000e+00 1.6869096e-01]
 [0.0000000e+00 0.0000000e+00 3.3292629e-01]
 [3.3333333e-01 6.6666667e-01 7.9035258e-02]
 [3.3333333e-01 6.6666667e-01 2.5019014e-01]
 [3.3333333e-01 6.6666667e-01 4.2200299e-01]]
spacegroup =  186
cell =  [[4.2065, 0, 0], [-2.10325, 3.6429358610192, 0], [0, 0, 26.1821]]
=========================================