element(s):
['C', 'H', 'O']
AFLOW prototype label:
A3B8C2_mP52_14_3e_8e_2e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', '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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O']
representative atom coordinates =  [[0.75148142 0.67028014 0.28533744]
 [0.90818568 0.71363667 0.59517415]
 [0.19962885 0.87815061 0.82989189]
 [0.72112203 0.56678645 0.28366168]
 [0.92002357 0.67759535 0.38235219]
 [0.60956477 0.70208643 0.1115219 ]
 [0.90228529 0.60603483 0.60118127]
 [0.85567858 0.76441106 0.62874985]
 [0.16412556 0.90588487 0.88786667]
 [0.10115157 0.94368012 0.69147236]
 [0.38709232 0.88895835 0.97129494]
 [0.74570012 0.75311648 0.3771511 ]
 [0.14282133 0.74290332 0.76469257]]
spacegroup =  14
cell =  [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]]
=========================================