element(s):
['B', 'N']
AFLOW prototype label:
AB_oP8_62_c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8893', '0.52995316', '0.87709897', '0.34049326', '0.092227347', '0.67766328', '0.10799456']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.34049326 0.25       0.09222735]
 [0.67766328 0.25       0.10799456]]
spacegroup =  62
cell =  [[4.8893, 0, 0], [0, 2.5911, 0], [0, 0, 4.2884]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:02      -49.551732         6.584657
BFGS:    1 15:47:02      -49.735150         1.893038
BFGS:    2 15:47:02      -49.869486         0.741062
BFGS:    3 15:47:02      -49.914255         0.531322
BFGS:    4 15:47:02      -49.923505         0.473461
BFGS:    5 15:47:02      -49.949845         0.335496
BFGS:    6 15:47:02      -49.968263         0.330408
BFGS:    7 15:47:02      -49.982132         0.303176
BFGS:    8 15:47:02      -49.988219         0.282865
BFGS:    9 15:47:02      -49.992806         0.225139
BFGS:   10 15:47:02      -49.996666         0.135084
BFGS:   11 15:47:02      -49.998647         0.084474
BFGS:   12 15:47:02      -49.999084         0.034857
BFGS:   13 15:47:02      -49.999201         0.031506
BFGS:   14 15:47:02      -49.999336         0.035572
BFGS:   15 15:47:02      -49.999520         0.034263
BFGS:   16 15:47:02      -49.999650         0.023903
BFGS:   17 15:47:02      -49.999691         0.018275
BFGS:   18 15:47:02      -49.999701         0.015170
BFGS:   19 15:47:02      -49.999712         0.012197
BFGS:   20 15:47:02      -49.999737         0.014186
BFGS:   21 15:47:02      -49.999776         0.016259
BFGS:   22 15:47:02      -49.999813         0.012053
BFGS:   23 15:47:02      -49.999828         0.004009
BFGS:   24 15:47:02      -49.999830         0.001996
BFGS:   25 15:47:02      -49.999830         0.001876
BFGS:   26 15:47:03      -49.999830         0.001552
BFGS:   27 15:47:03      -49.999831         0.000950
BFGS:   28 15:47:03      -49.999831         0.000498
BFGS:   29 15:47:03      -49.999831         0.000138
BFGS:   30 15:47:03      -49.999831         0.000017
BFGS:   31 15:47:03      -49.999831         0.000001
BFGS:   32 15:47:03      -49.999831         0.000000
BFGS:   33 15:47:03      -49.999831         0.000000
Minimization converged after 33 steps.
Maximum force component: 1.1613438821722612e-09 eV/Angstrom
Maximum stress component: 1.4022521184034757e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N']
basis =  [[0.33083239 0.25       0.0996883 ]
 [0.16916761 0.75       0.5996883 ]
 [0.66916761 0.75       0.9003117 ]
 [0.83083239 0.25       0.4003117 ]
 [0.66916761 0.25       0.0996883 ]
 [0.83083239 0.75       0.5996883 ]
 [0.33083239 0.75       0.9003117 ]
 [0.16916761 0.25       0.4003117 ]]
cellpar =  Cell([[4.8401250516588945, 3.5350300725809987e-35, 0.0], [-1.3230865019923205e-35, 2.670835835178857, 0.0], [0.0, 0.0, 4.2138579216966185]])
forces =  [[-5.49423534e-10 -1.05345899e-30  1.01900421e-09]
 [ 5.49423534e-10  4.01276557e-45  1.01900421e-09]
 [ 5.49423534e-10 -1.05345899e-30 -1.01900421e-09]
 [-5.49423534e-10 -1.05345899e-30 -1.01900421e-09]
 [ 6.13362416e-11  1.05345899e-30  1.16134388e-09]
 [-6.13362416e-11 -4.47974911e-46  1.16134388e-09]
 [-6.13362416e-11 -4.47974911e-46 -1.16134388e-09]
 [ 6.13362416e-11  4.47974911e-46 -1.16134388e-09]]
stress =  [1.40225212e-10 7.08582221e-12 6.19224855e-11 0.00000000e+00
 0.00000000e+00 6.83963378e-46]
energy per atom =  -6.249978848574738
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0