element(s):
['H']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.7459', '2.7159561', '0.10828712']
Parameter values for parameter set 1:
['3.2905', '1.3015955', '0.1624874']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.60828712]]
spacegroup =  194
cell =  [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:28:14       -0.023263        0.0099
BFGS:    1 15:28:14       -0.023267        0.0099
BFGS:    2 15:28:14       -0.024904        0.0106
BFGS:    3 15:28:14       -0.026606        0.0112
BFGS:    4 15:28:14       -0.028363        0.0119
BFGS:    5 15:28:14       -0.030156        0.0124
BFGS:    6 15:28:14       -0.031967        0.0129
BFGS:    7 15:28:14       -0.033768        0.0133
BFGS:    8 15:28:14       -0.035524        0.0136
BFGS:    9 15:28:14       -0.037196        0.0137
BFGS:   10 15:28:14       -0.038733        0.0136
BFGS:   11 15:28:14       -0.040073        0.0132
BFGS:   12 15:28:14       -0.041144        0.0124
BFGS:   13 15:28:14       -0.041861        0.0112
BFGS:   14 15:28:14       -0.042129        0.0140
BFGS:   15 15:28:14       -0.042144        0.0140
BFGS:   16 15:28:14       -0.043551        0.0151
BFGS:   17 15:28:14       -0.045033        0.0160
BFGS:   18 15:28:14       -0.046562        0.0166
BFGS:   19 15:28:14       -0.048121        0.0171
BFGS:   20 15:28:14       -0.049690        0.0199
BFGS:   21 15:28:14       -0.051249        0.0236
BFGS:   22 15:28:14       -0.052772        0.0277
BFGS:   23 15:28:14       -0.054229        0.0321
BFGS:   24 15:28:14       -0.055586        0.0370
BFGS:   25 15:28:14       -0.056811        0.0421
BFGS:   26 15:28:14       -0.059561        0.0173