element(s):
['B', 'C', 'N']
AFLOW prototype label:
AB2C_oP8_17_a_bd_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.601', '1.0135796', '1.0017217', '0.74714082', '0.2550776', '0.25798306', '0.74246331']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'N']
representative atom coordinates =  [[0.74714082 0.         0.        ]
 [0.2550776  0.5        0.        ]
 [0.5        0.74246331 0.25      ]
 [0.         0.25798306 0.25      ]]
spacegroup =  17
cell =  [[3.601, 0, 0], [0, 3.6499, 0], [0, 0, 3.6072]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:58:06      -53.616661         3.668622
BFGS:    1 13:58:06      -54.009584         1.458563
BFGS:    2 13:58:06      -54.099841         0.176085
BFGS:    3 13:58:06      -54.100971         0.167875
BFGS:    4 13:58:06      -54.102101         0.146426
BFGS:    5 13:58:06      -54.103535         0.128148
BFGS:    6 13:58:06      -54.104896         0.120705
BFGS:    7 13:58:06      -54.105438         0.060195
BFGS:    8 13:58:06      -54.105607         0.060792
BFGS:    9 13:58:06      -54.105756         0.056932
BFGS:   10 13:58:06      -54.106037         0.074496
BFGS:   11 13:58:06      -54.106416         0.095319
BFGS:   12 13:58:06      -54.106785         0.075046
BFGS:   13 13:58:06      -54.107020         0.029534
BFGS:   14 13:58:06      -54.107142         0.030117
BFGS:   15 13:58:06      -54.107198         0.019231
BFGS:   16 13:58:06      -54.107215         0.009430
BFGS:   17 13:58:06      -54.107217         0.001997
BFGS:   18 13:58:06      -54.107217         0.000435
BFGS:   19 13:58:06      -54.107217         0.000446
BFGS:   20 13:58:06      -54.107217         0.000442
BFGS:   21 13:58:06      -54.107217         0.000403
BFGS:   22 13:58:06      -54.107217         0.000444
BFGS:   23 13:58:06      -54.107217         0.000419
BFGS:   24 13:58:06      -54.107217         0.000205
BFGS:   25 13:58:06      -54.107217         0.000049
BFGS:   26 13:58:06      -54.107217         0.000006
BFGS:   27 13:58:06      -54.107217         0.000001
BFGS:   28 13:58:06      -54.107217         0.000000
BFGS:   29 13:58:06      -54.107217         0.000000
BFGS:   30 13:58:06      -54.107217         0.000000
Minimization converged after 30 steps.
Maximum force component: 6.166991250999843e-09 eV/Angstrom
Maximum stress component: 3.369073092015583e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'C', 'C', 'C', 'C', 'N', 'N']
basis =  [[0.77064504 0.         0.        ]
 [0.22935496 0.         0.5       ]
 [0.23899973 0.5        0.        ]
 [0.76100027 0.5        0.5       ]
 [0.5        0.74057197 0.25      ]
 [0.5        0.25942803 0.75      ]
 [1.         0.25060137 0.25      ]
 [1.         0.74939863 0.75      ]]
cellpar =  Cell([3.613033721917465, 3.6113667098719184, 3.599351638602962])
forces =  [[ 2.36936792e-09  0.00000000e+00  0.00000000e+00]
 [-2.36936792e-09  0.00000000e+00  2.66192605e-31]
 [ 2.09755835e-09  0.00000000e+00  0.00000000e+00]
 [-2.09755835e-09  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00 -6.16699125e-09  0.00000000e+00]
 [ 0.00000000e+00  6.16699125e-09  0.00000000e+00]
 [ 7.23678783e-32  7.07187586e-10  0.00000000e+00]
 [ 0.00000000e+00 -7.07187586e-10  0.00000000e+00]]
stress =  [-2.70527606e-10 -1.17549789e-10  3.36907309e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -6.763402183678574
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0