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 12:44:21      -49.551732        6.5847
BFGS:    1 12:44:21      -49.735150        1.8930
BFGS:    2 12:44:21      -49.869486        0.7411
BFGS:    3 12:44:21      -49.914255        0.5313
BFGS:    4 12:44:21      -49.923505        0.4735
BFGS:    5 12:44:21      -49.949845        0.3355
BFGS:    6 12:44:21      -49.968263        0.3304
BFGS:    7 12:44:21      -49.982132        0.3032
BFGS:    8 12:44:21      -49.988219        0.2829
BFGS:    9 12:44:21      -49.992806        0.2251
BFGS:   10 12:44:21      -49.996666        0.1351
BFGS:   11 12:44:21      -49.998647        0.0845
BFGS:   12 12:44:21      -49.999084        0.0349
BFGS:   13 12:44:21      -49.999201        0.0315
BFGS:   14 12:44:21      -49.999336        0.0356
BFGS:   15 12:44:21      -49.999520        0.0343
BFGS:   16 12:44:21      -49.999650        0.0239
BFGS:   17 12:44:21      -49.999691        0.0183
BFGS:   18 12:44:21      -49.999701        0.0152
BFGS:   19 12:44:21      -49.999712        0.0122
BFGS:   20 12:44:21      -49.999737        0.0142
BFGS:   21 12:44:21      -49.999776        0.0163
BFGS:   22 12:44:21      -49.999813        0.0121
BFGS:   23 12:44:21      -49.999828        0.0040
BFGS:   24 12:44:21      -49.999830        0.0020
BFGS:   25 12:44:21      -49.999830        0.0019
BFGS:   26 12:44:21      -49.999830        0.0016
BFGS:   27 12:44:21      -49.999831        0.0010
BFGS:   28 12:44:21      -49.999831        0.0005
BFGS:   29 12:44:21      -49.999831        0.0001
BFGS:   30 12:44:21      -49.999831        0.0000
BFGS:   31 12:44:21      -49.999831        0.0000
BFGS:   32 12:44:21      -49.999831        0.0000
BFGS:   33 12:44:21      -49.999831        0.0000
Minimization converged after 33 steps.
Maximum force component: 1.1612787675918668e-09 eV/Angstrom
Maximum stress component: 1.4021214758798534e-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([[4.840125051658886, -2.8841286526225342e-36, 0.0], [-1.919451462531633e-37, 2.670835835178857, 0.0], [0.0, 0.0, 4.213857921696613]])
forces =  [[-5.49477630e-10  2.63364747e-31  1.01897088e-09]
 [ 5.49477630e-10 -3.27422155e-46  1.01897088e-09]
 [ 5.49477630e-10  1.05345899e-30 -1.01897088e-09]
 [-5.49477630e-10 -3.16037696e-30 -1.01897088e-09]
 [ 6.13963047e-11  2.10691797e-30  1.16127877e-09]
 [-6.13963047e-11  3.65847658e-47  1.16127877e-09]
 [-6.13963047e-11 -2.37028272e-30 -1.16127877e-09]
 [ 6.13963047e-11  4.21383595e-30 -1.16127877e-09]]
stress =  [1.40212148e-10 7.09612687e-12 6.19234312e-11 0.00000000e+00
 0.00000000e+00 9.92135016e-48]
energy per atom =  -6.24997884857477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0