element(s):
['H', 'O']
AFLOW prototype label:
A2B_mP36_4_12a_6a
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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O']
representative atom coordinates =  [[0.29931417 0.14125177 0.84035067]
 [0.906981   0.2395771  0.16402336]
 [0.97250348 0.96423266 0.03444299]
 [0.15628001 0.89542321 0.21427123]
 [0.20055157 0.60845731 0.34081208]
 [0.52518233 0.93985151 0.47012714]
 [0.40271967 0.01666312 0.33234762]
 [0.53075868 0.05260671 0.02505379]
 [0.67637208 0.97968866 0.90667693]
 [0.82611443 0.76631841 0.40511075]
 [0.9681914  0.69099989 0.52433588]
 [0.34323488 0.859618   0.70991043]
 [0.25228086 0.00136749 0.75255501]
 [0.88789778 0.86981338 0.49556646]
 [0.61294977 0.87579586 0.99732728]
 [0.49754483 0.11784383 0.3897216 ]
 [0.24715774 0.75032061 0.2527073 ]
 [0.00681156 0.14364587 0.11121612]]
spacegroup =  4
cell =  [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]]
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