element(s):
['B', 'N']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.625']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[3.625, 0, 0], [0, 3.625, 0], [0, 0, 3.625]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:02:40        5.622074        12.250686
BFGS:    1 13:02:40        3.501118        16.356332
BFGS:    2 13:02:41        0.681214        21.420384
BFGS:    3 13:02:42       -2.948409        27.094674
BFGS:    4 13:02:42       -8.332732        37.779725
BFGS:    5 13:02:43      -14.072595        38.760239
BFGS:    6 13:02:43      -20.048364        40.504749
BFGS:    7 13:02:43      -26.067759        39.279354
BFGS:    8 13:02:44      -31.695319        35.408735
BFGS:    9 13:02:44      -37.210004        29.926087
BFGS:   10 13:02:45      -41.233885        23.590493
BFGS:   11 13:02:45      -44.302375        17.501849
BFGS:   12 13:02:46      -46.537142        12.529549
BFGS:   13 13:02:46      -48.150330         9.405898
BFGS:   14 13:02:47      -48.827894         0.925259
BFGS:   15 13:02:47      -48.834874         0.109032
BFGS:   16 13:02:48      -48.834983         0.002313
BFGS:   17 13:02:48      -48.834983         0.000006
BFGS:   18 13:02:49      -48.834983         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.8777611544392993e-30 eV/Angstrom
Maximum stress component: 4.4791897456923834e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N']
basis =  [[2.53467928e-34 5.14584407e-34 1.29398418e-34]
 [5.11995533e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[3.939881469534175, 3.986046734541943e-33, -4.566417175114968e-34], [-1.717465685712308e-32, 3.939881469534175, 1.3912651786236654e-17], [-1.1582046029536207e-33, 1.391265178623665e-17, 3.939881469534175]])
forces =  [[ 8.09379808e-32  9.71255770e-32  4.85627885e-32]
 [ 6.47503846e-32 -6.47503846e-32  3.23751923e-32]
 [ 3.23751923e-32  6.47503846e-32  1.61875962e-32]
 [ 6.47503846e-32  1.61875962e-32  4.85627885e-32]
 [ 8.74130193e-31  1.23025731e-30  2.26626346e-31]
 [ 3.95584381e-31 -1.87776115e-30  1.37594567e-30]
 [ 3.88502308e-31  8.41755000e-31 -1.68351000e-30]
 [-3.56127115e-31 -1.13313173e-30 -1.42450846e-30]]
stress =  [ 4.47918975e-11  4.47918975e-11  4.47918975e-11 -6.23658718e-28
 -6.77599158e-32 -2.76678094e-48]
energy per atom =  -6.0486933926903985
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0