element(s):
['Al', 'Ca']
AFLOW prototype label:
A3B8_aP22_2_be2i_8i
Parameter names:
['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x12', 'y12', 'z12']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.5291', '1.0085947', '0.99284298', '78.8787', '119.6963', '81.005', '0.83766105', '0.499703', '0.67269233', '0.33983507', '0.97407452', '0.17599096', '0.2014348', '0.35079847', '0.031821226', '0.73069768', '0.89296272', '0.58038019', '0.9005394', '0.35218849', '0.37835644', '0.37935486', '0.88905107', '0.83236437', '0.56075981', '0.33034286', '0.46049722', '0.99730819', '0.88916303', '0.201482', '0.65265263', '0.70105592', '0.274328', '0.21061035', '0.70321516', '0.044299142']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']
representative atom coordinates =  [[0.         0.         0.5       ]
 [0.5        0.5        0.        ]
 [0.83766105 0.499703   0.67269233]
 [0.33983507 0.97407452 0.17599096]
 [0.2014348  0.35079847 0.03182123]
 [0.73069768 0.89296272 0.58038019]
 [0.9005394  0.35218849 0.37835644]
 [0.37935486 0.88905107 0.83236437]
 [0.56075981 0.33034286 0.46049722]
 [0.99730819 0.88916303 0.201482  ]
 [0.65265263 0.70105592 0.274328  ]
 [0.21061035 0.70321516 0.04429914]]
spacegroup =  2
cell =  [[9.5291, 0, 0], [1.5026632458158, 9.4928038097116, 0], [-4.6869542087963, 2.589525497067, 7.7997081198393]]
=========================================