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 18:00:09      -64.724627         7.914500
BFGS:    1 18:00:10      -64.595065         4.597709
BFGS:    2 18:00:10      -65.019678         2.762785
BFGS:    3 18:00:10      -64.834975        11.898420
BFGS:    4 18:00:10      -65.122422         0.894989
BFGS:    5 18:00:11      -65.123038         0.917137
BFGS:    6 18:00:11      -65.127924         0.413261
BFGS:    7 18:00:12      -65.130742         0.484829
BFGS:    8 18:00:12      -63.769880        10.765668
BFGS:    9 18:00:12      -65.133083         0.478788
BFGS:   10 18:00:12      -65.135686         0.494594
BFGS:   11 18:00:12      -64.898435         8.345459
BFGS:   12 18:00:12      -65.137182         0.442319
BFGS:   13 18:00:12      -65.138563         0.408267
BFGS:   14 18:00:13      -63.439894        16.413076
BFGS:   15 18:00:13      -65.141159         0.334253
BFGS:   16 18:00:13      -65.142636         0.159052
BFGS:   17 18:00:13      -65.142643         0.182616
BFGS:   18 18:00:13      -65.142897         0.019445
BFGS:   19 18:00:14      -65.142898         0.012073
BFGS:   20 18:00:14      -65.142897         0.007708
BFGS:   21 18:00:14      -65.142897         0.003411
BFGS:   22 18:00:15      -65.142897         0.000758
BFGS:   23 18:00:15      -65.142897         0.000071
BFGS:   24 18:00:15      -65.142897         0.000009
BFGS:   25 18:00:16      -65.142897         0.000000
BFGS:   26 18:00:16      -65.142897         0.000000
BFGS:   27 18:00:16      -65.142897         0.000000
Minimization converged after 27 steps.
Maximum force component: 5.08098736371479e-10 eV/Angstrom
Maximum stress component: 1.7278601596179533e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 8.83947367e-85 1.41431579e-85]
 [1.89098087e-35 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.98434384e-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([[3.6396097938719905, -1.3513259053253898e-34, 1.9102628000874055e-34], [-5.6135423078951594e-33, 3.6396097938719905, 4.235391697938501e-19], [8.737108580571876e-34, 4.235391697938479e-19, 3.6396097938719905]])
forces =  [[-9.57048626e-31 -4.78524313e-31 -4.78524313e-31]
 [ 9.57048626e-31 -1.11371164e-49 -9.57048626e-31]
 [-9.57048626e-31  9.57048626e-31  1.11371164e-49]
 [ 1.70584680e-63 -9.57048626e-31  9.57048626e-31]
 [ 5.08098736e-10  5.08098736e-10  5.08098736e-10]
 [-5.08098736e-10 -5.08098736e-10  5.08098736e-10]
 [-5.08098736e-10  5.08098736e-10 -5.08098736e-10]
 [ 5.08098736e-10 -5.08098736e-10 -5.08098736e-10]]
stress =  [ 1.72786016e-10  1.72786016e-10  1.72786016e-10 -2.25464387e-26
 -4.96260304e-33  2.34101175e-49]
energy per atom =  -7.971050923739333
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0