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 14:11:29      -53.616661        3.6686
BFGS:    1 14:11:29      -54.009584        1.4586
BFGS:    2 14:11:29      -54.099841        0.1761
BFGS:    3 14:11:29      -54.100971        0.1679
BFGS:    4 14:11:29      -54.102101        0.1464
BFGS:    5 14:11:29      -54.103535        0.1281
BFGS:    6 14:11:29      -54.104896        0.1207
BFGS:    7 14:11:29      -54.105438        0.0602
BFGS:    8 14:11:29      -54.105607        0.0608
BFGS:    9 14:11:29      -54.105756        0.0569
BFGS:   10 14:11:29      -54.106037        0.0745
BFGS:   11 14:11:29      -54.106416        0.0953
BFGS:   12 14:11:29      -54.106785        0.0750
BFGS:   13 14:11:29      -54.107020        0.0295
BFGS:   14 14:11:29      -54.107142        0.0301
BFGS:   15 14:11:29      -54.107198        0.0192
BFGS:   16 14:11:29      -54.107215        0.0094
BFGS:   17 14:11:29      -54.107217        0.0020
BFGS:   18 14:11:29      -54.107217        0.0004
BFGS:   19 14:11:29      -54.107217        0.0004
BFGS:   20 14:11:29      -54.107217        0.0004
BFGS:   21 14:11:29      -54.107217        0.0004
BFGS:   22 14:11:29      -54.107217        0.0004
BFGS:   23 14:11:29      -54.107217        0.0004
BFGS:   24 14:11:29      -54.107217        0.0002
BFGS:   25 14:11:29      -54.107217        0.0000
BFGS:   26 14:11:29      -54.107217        0.0000
BFGS:   27 14:11:29      -54.107217        0.0000
BFGS:   28 14:11:29      -54.107217        0.0000
BFGS:   29 14:11:29      -54.107217        0.0000
BFGS:   30 14:11:29      -54.107217        0.0000
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