element(s):
['B', 'C']
AFLOW prototype label:
AB7_tP8_115_b_ce2g
Parameter names:
['a', 'c/a', 'z3', 'z4', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5194', '2.9677304', '0.25804599', '0.38093021', '0.85739564']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'C', 'C']
representative atom coordinates =  [[0.5        0.5        0.        ]
 [0.5        0.5        0.5       ]
 [0.         0.         0.25804599]
 [0.         0.5        0.38093021]
 [0.         0.5        0.85739564]]
spacegroup =  115
cell =  [[2.5194, 0, 0], [0, 2.5194, 0], [0, 0, 7.4769]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 18:00:08      -64.159522         7.922529
BFGS:    1 18:00:08      -65.101312         6.672203
BFGS:    2 18:00:08      -65.707993         6.215510
BFGS:    3 18:00:09      -65.590689         4.419973
BFGS:    4 18:00:09      -65.783492         2.345423
BFGS:    5 18:00:09      -65.847887         3.484769
BFGS:    6 18:00:09      -65.620597         9.206190
BFGS:    7 18:00:10      -65.787015         2.253051
BFGS:    8 18:00:10      -65.857850         1.555882
BFGS:    9 18:00:10      -65.869299         1.048127
BFGS:   10 18:00:10      -65.875080         0.401748
BFGS:   11 18:00:10      -65.876045         0.111824
BFGS:   12 18:00:10      -65.876150         0.018364
BFGS:   13 18:00:10      -65.876156         0.024328
BFGS:   14 18:00:10      -65.876188         0.057001
BFGS:   15 18:00:11      -65.876223         0.077787
BFGS:   16 18:00:11      -65.876247         0.045675
BFGS:   17 18:00:11      -65.876254         0.010550
BFGS:   18 18:00:11      -65.876255         0.000636
BFGS:   19 18:00:11      -65.876256         0.000029
BFGS:   20 18:00:12      -65.876256         0.000003
BFGS:   21 18:00:12      -65.876256         0.000000
BFGS:   22 18:00:12      -65.876256         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.3339126841500426e-09 eV/Angstrom
Maximum stress component: 1.3104390642986192e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 3.04293388e-34 2.47140742e-01]
 [0.00000000e+00 6.08586777e-34 7.52859258e-01]
 [4.65025565e-35 5.00000000e-01 3.78099060e-01]
 [5.00000000e-01 6.08586777e-34 6.21900940e-01]
 [8.84206851e-35 5.00000000e-01 8.60078161e-01]
 [5.00000000e-01 0.00000000e+00 1.39921839e-01]]
cellpar =  Cell([[2.531675044700556, 3.956956350637327e-35, -2.774408566279348e-38], [-6.418075394081247e-35, 2.5316750447005556, -3.783536818372977e-18], [3.7834352050898183e-35, -1.1196205600546677e-17, 7.525452925178962]])
forces =  [[ 3.74463650e-31  5.85279032e-66 -4.10366710e-69]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.24821217e-31 -1.70242818e-28  1.14427544e-10]
 [-5.75286568e-46  1.70242818e-28 -1.14427544e-10]
 [ 2.49642433e-31  1.05174042e-28 -7.06920118e-11]
 [ 3.55405381e-46 -1.05174042e-28  7.06920118e-11]
 [-6.70627039e-45  1.98456635e-27 -1.33391268e-09]
 [ 6.70627039e-45 -1.98456635e-27  1.33391268e-09]]
stress =  [ 1.31043906e-10  1.31043906e-10  1.19756277e-10 -3.46270367e-26
  1.03514178e-32 -3.41613284e-48]
energy per atom =  -8.062720740772708
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0