element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
A3B7C2_oI96_46_ab2c_2b6c_abc
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['22.2409', '0.23102033', '0.51930003', '0.42519209', '0.67726115', '0.99927361', '0.72200132', '0.74624252', '0.53285794', '0.20861583', '0.9009792', '0.42651704', '0.53237005', '0.66864597', '0.50255428', '0.94585819', '0.6045498', '0.50549165', '0.65296927', '0.54134011', '0.18761105', '0.76690004', '0.59699754', '0.74351082', '0.83943445', '0.59236153', '0.19400401', '0.97125023', '0.84088778', '0.3003992', '0.28144038', '0.80870361', '0.79553873', '0.099100736', '0.95875448', '0.68066063', '0.095950358', '0.60089107', '0.059409557', '0.84394546']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
representative atom coordinates =  [[0.         0.         0.42519209]
 [0.25       0.99927361 0.72200132]
 [0.16864597 0.00255428 0.44585819]
 [0.1045498  0.00549165 0.15296927]
 [0.25       0.74624252 0.53285794]
 [0.25       0.20861583 0.9009792 ]
 [0.04134011 0.68761105 0.26690004]
 [0.09699754 0.24351082 0.33943445]
 [0.09236153 0.69400401 0.47125023]
 [0.34088778 0.8003992  0.78144038]
 [0.30870361 0.29553873 0.59910074]
 [0.45875448 0.18066063 0.59595036]
 [0.         0.         0.67726115]
 [0.25       0.42651704 0.53237005]
 [0.10089107 0.55940956 0.34394546]]
spacegroup =  46
cell =  [[22.2409, 0, 0], [0, 5.1381, 0], [0, 0, 11.5497]]
=========================================