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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 10:51:03       -0.017932         0.017186
BFGS:    1 10:51:03       -0.017942         0.017193
BFGS:    2 10:51:03       -0.019977         0.018630
BFGS:    3 10:51:03       -0.022174         0.020012
BFGS:    4 10:51:03       -0.024524         0.021264
BFGS:    5 10:51:03       -0.027011         0.022279
BFGS:    6 10:51:03       -0.029606         0.022913
BFGS:    7 10:51:04       -0.032265         0.022970
BFGS:    8 10:51:04       -0.034920         0.022185
BFGS:    9 10:51:04       -0.037477         0.020203
BFGS:   10 10:51:04       -0.039801         0.016580
BFGS:   11 10:51:04       -0.041708         0.013663
BFGS:   12 10:51:05       -0.042948         0.009062
BFGS:   13 10:51:05       -0.043190         0.011401
BFGS:   14 10:51:05       -0.043240         0.006793
BFGS:   15 10:51:05       -0.043242         0.007232
BFGS:   16 10:51:05       -0.043246         0.007733
BFGS:   17 10:51:06       -0.043256         0.008556
BFGS:   18 10:51:06       -0.043281         0.009815
BFGS:   19 10:51:06       -0.043344         0.011661
BFGS:   20 10:51:06       -0.043496         0.014085
BFGS:   21 10:51:07       -0.043857         0.017436
BFGS:   22 10:51:07       -0.044414         0.021560
BFGS:   23 10:51:07       -0.045256         0.023479
BFGS:   24 10:51:07       -0.046329         0.024290
BFGS:   25 10:51:07       -0.047588         0.025024