element(s):
['H']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
4
Parameter values for parameter set 0:
['4.651', '0.79916147']
Parameter values for parameter set 1:
['3.302', '1.6282556']
Parameter values for parameter set 2:
['3.446', '1.6268717']
Parameter values for parameter set 3:
['3.5577', '1.6337803']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:59:49       -0.017932         0.017186
BFGS:    1 13:59:49       -0.017942         0.017193
BFGS:    2 13:59:49       -0.019977         0.018630
BFGS:    3 13:59:49       -0.022174         0.020012
BFGS:    4 13:59:49       -0.024524         0.021264
BFGS:    5 13:59:49       -0.027011         0.022279
BFGS:    6 13:59:49       -0.029606         0.022913
BFGS:    7 13:59:49       -0.032265         0.022970
BFGS:    8 13:59:49       -0.034920         0.022185
BFGS:    9 13:59:49       -0.037477         0.020203
BFGS:   10 13:59:49       -0.039801         0.016580