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 09:31:39      -64.159522        7.9225
BFGS:    1 09:31:39      -65.101312        6.6722
BFGS:    2 09:31:39      -65.707993        6.2155
BFGS:    3 09:31:39      -65.590689        4.4200
BFGS:    4 09:31:39      -65.783492        2.3454
BFGS:    5 09:31:39      -65.847887        3.4848
BFGS:    6 09:31:39      -65.620597        9.2062
BFGS:    7 09:31:39      -65.787015        2.2531
BFGS:    8 09:31:39      -65.857850        1.5559
BFGS:    9 09:31:39      -65.869299        1.0481
BFGS:   10 09:31:39      -65.875080        0.4017
BFGS:   11 09:31:39      -65.876045        0.1118
BFGS:   12 09:31:39      -65.876150        0.0184
BFGS:   13 09:31:40      -65.876156        0.0243
BFGS:   14 09:31:40      -65.876188        0.0570
BFGS:   15 09:31:40      -65.876223        0.0778
BFGS:   16 09:31:40      -65.876247        0.0457
BFGS:   17 09:31:40      -65.876254        0.0106
BFGS:   18 09:31:40      -65.876255        0.0006
BFGS:   19 09:31:40      -65.876256        0.0000
BFGS:   20 09:31:40      -65.876256        0.0000
BFGS:   21 09:31:40      -65.876256        0.0000
BFGS:   22 09:31:40      -65.876256        0.0000
Minimization converged after 22 steps.
Maximum force component: 1.8860792382994115e-09 eV/Angstrom
Maximum stress component: 1.1872146663655884e-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 0.00000000e+00 2.47140742e-01]
 [1.08839022e-34 6.08586777e-33 7.52859258e-01]
 [0.00000000e+00 5.00000000e-01 3.78099060e-01]
 [5.00000000e-01 1.21717355e-33 6.21900940e-01]
 [0.00000000e+00 5.00000000e-01 8.60078161e-01]
 [5.00000000e-01 0.00000000e+00 1.39921839e-01]]
cellpar =  Cell([[2.53167504470523, -7.623363077383287e-36, -3.127889574050854e-39], [1.0316559802242738e-35, 2.5316750447052296, 9.284531893118482e-18], [-6.912446848477133e-37, 2.7501401052050983e-17, 7.525452925150681]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.49642433e-31  3.36509890e-28  9.20821936e-11]
 [ 8.45813901e-48 -3.36385069e-28 -9.20821936e-11]
 [ 4.86757222e-48 -1.93689194e-28 -5.29923577e-11]
 [-4.86757222e-48  1.93689194e-28  5.29923577e-11]
 [ 1.73244356e-46 -6.89283432e-27 -1.88607924e-09]
 [-1.73244356e-46  6.89261589e-27  1.88607924e-09]]
stress =  [ 1.18721467e-10  1.18721467e-10  8.58520777e-11  5.74500675e-26
 -5.87735184e-47 -7.03199774e-62]
energy per atom =  -8.062720740772702
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0