element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_b_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.5128', '3.137894']
Parameter values for parameter set 1:
['2.5119', '2.9392492']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.5128, 0, 0], [-1.2564, 2.1761486346295, 0], [0, 0, 7.8849]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:03:32      -30.018802         0.359368
BFGS:    1 13:03:32      -30.022102         0.283285
BFGS:    2 13:03:32      -30.027413         0.007346
BFGS:    3 13:03:32      -30.027417         0.000144
BFGS:    4 13:03:32      -30.027417         0.000000
BFGS:    5 13:03:32      -30.027417         0.000000
Minimization converged after 5 steps.
Maximum force component: 4.1051408765664555e-32 eV/Angstrom
Maximum stress component: 6.63829107646206e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[2.03360523e-36 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 2.04768685e-36 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.4978644621764357, 1.3653179796463783e-18, -3.01774247978764e-41], [-1.2489322310882178, 2.1632140794551464, 6.037349627771412e-41], [7.994091443775368e-37, -1.3556323173866792e-36, 7.884899999999999]])
forces =  [[-4.10514088e-32 -2.24384579e-50  4.95953972e-73]
 [ 4.10514088e-32  2.24384579e-50 -4.61163444e-50]
 [ 4.10514088e-32  2.24384579e-50 -4.95953972e-73]
 [-4.10514088e-32 -2.24384579e-50  4.68221879e-50]]
stress =  [-6.63829108e-14 -6.63829108e-14  1.38866387e-32 -6.02203843e-34
 -1.04304765e-33  1.68763372e-29]
energy per atom =  -7.506854206003441
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.5119, 0, 0], [-1.25595, 2.1753692117661, 0], [0, 0, 7.3831]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:03:35      -30.019801         0.338098
BFGS:    1 13:03:35      -30.022721         0.266376
BFGS:    2 13:03:35      -30.027414         0.006474
BFGS:    3 13:03:35      -30.027417         0.000120
BFGS:    4 13:03:35      -30.027417         0.000000
BFGS:    5 13:03:35      -30.027417         0.000000
Minimization converged after 5 steps.
Maximum force component: 2.7709700916823698e-31 eV/Angstrom
Maximum stress component: 4.154871372782357e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[5.02028067e-39 0.00000000e+00 2.50000000e-01]
 [3.03669374e-38 3.20428904e-38 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.4978644621764463, -1.4756483657645794e-18, 9.831742762325575e-51], [-1.2489322310882232, 2.1632140794551566, -2.1298605015720224e-41], [2.7385166503680006e-51, 6.925039624643132e-37, 7.383099999999999]])
forces =  [[ 6.15771131e-32 -3.55515629e-32  4.56427499e-68]
 [-1.23154226e-31  7.11031257e-32 -4.56431000e-68]
 [-1.64205635e-31  7.11031257e-32  4.56416998e-68]
 [ 2.77097009e-31 -1.24430470e-31 -4.56411748e-68]]
stress =  [-4.15487137e-14 -4.15487137e-14 -1.29509576e-53 -2.05802639e-33
 -1.78230314e-33 -7.08035730e-30]
energy per atom =  -7.506854206003448
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1