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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== 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 13:59:48       -0.009919         0.010898
BFGS:    1 13:59:48       -0.009922         0.010901
BFGS:    2 13:59:48       -0.011184         0.012009
BFGS:    3 13:59:48       -0.012563         0.013113
BFGS:    4 13:59:48       -0.014055         0.014161
BFGS:    5 13:59:48       -0.015651         0.015073
BFGS:    6 13:59:48       -0.017329         0.015735
BFGS:    7 13:59:48       -0.019058         0.015986
BFGS:    8 13:59:48       -0.020785         0.015600
BFGS:    9 13:59:48       -0.022432         0.014262
BFGS:   10 13:59:48       -0.023889         0.011538