element(s):
['B', 'C']
AFLOW prototype label:
AB7_cP8_215_a_ce
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6201', '0.25473188']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.5        0.5       ]
 [0.25473188 0.25473188 0.25473188]]
spacegroup =  215
cell =  [[3.6201, 0, 0], [0, 3.6201, 0], [0, 0, 3.6201]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:29:36      -64.724627        7.9145
BFGS:    1 09:29:36      -64.595065        4.5977
BFGS:    2 09:29:36      -65.019678        2.7628
BFGS:    3 09:29:36      -64.834975       11.8984
BFGS:    4 09:29:36      -65.122422        0.8950
BFGS:    5 09:29:36      -65.123038        0.9171
BFGS:    6 09:29:36      -65.127924        0.4133
BFGS:    7 09:29:36      -65.130742        0.4848
BFGS:    8 09:29:36      -63.769880       10.7657
BFGS:    9 09:29:36      -65.133083        0.4788
BFGS:   10 09:29:36      -65.135686        0.4946
BFGS:   11 09:29:36      -64.898435        8.3455
BFGS:   12 09:29:37      -65.137182        0.4423
BFGS:   13 09:29:37      -65.138563        0.4083
BFGS:   14 09:29:37      -63.439894       16.4131
BFGS:   15 09:29:37      -65.141159        0.3343
BFGS:   16 09:29:37      -65.142636        0.1591
BFGS:   17 09:29:37      -65.142643        0.1826
BFGS:   18 09:29:37      -65.142897        0.0194
BFGS:   19 09:29:37      -65.142898        0.0121
BFGS:   20 09:29:37      -65.142897        0.0077
BFGS:   21 09:29:37      -65.142897        0.0034
BFGS:   22 09:29:37      -65.142897        0.0008
BFGS:   23 09:29:37      -65.142897        0.0001
BFGS:   24 09:29:37      -65.142897        0.0000
BFGS:   25 09:29:38      -65.142897        0.0000
BFGS:   26 09:29:38      -65.142897        0.0000
BFGS:   27 09:29:38      -65.142897        0.0000
Minimization converged after 27 steps.
Maximum force component: 5.080110793016074e-10 eV/Angstrom
Maximum stress component: 1.7266253599917423e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 3.62064841e-83 7.92016841e-84]
 [2.75773404e-35 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.70410851e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.29158359e-35]
 [2.60593556e-01 2.60593556e-01 2.60593556e-01]
 [7.39406444e-01 7.39406444e-01 2.60593556e-01]
 [7.39406444e-01 2.60593556e-01 7.39406444e-01]
 [2.60593556e-01 7.39406444e-01 7.39406444e-01]]
cellpar =  Cell([[3.6396097938719896, -5.853951462947254e-33, -8.044342034932125e-34], [-5.377585676520163e-33, 3.6396097938719896, 2.918587993838458e-18], [4.338867269381669e-34, 2.918587993838457e-18, 3.6396097938719896]])
forces =  [[-1.91409725e-30 -1.91409725e-30 -1.91409725e-30]
 [-5.65622281e-63  3.82819450e-30  3.06981329e-48]
 [ 4.56368368e-64  3.06981329e-48  3.82819450e-30]
 [ 3.82819450e-30 -6.15727127e-63 -8.46115592e-64]
 [ 5.08011079e-10  5.08011079e-10  5.08011079e-10]
 [-5.08011079e-10 -5.08011079e-10  5.08011079e-10]
 [-5.08011079e-10  5.08011079e-10 -5.08011079e-10]
 [ 5.08011079e-10 -5.08011079e-10 -5.08011079e-10]]
stress =  [ 1.72662536e-10  1.72662536e-10  1.72662536e-10  2.47702825e-27
 -1.98504122e-32 -1.76707609e-49]
energy per atom =  -7.971050923739329
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0