element(s):
['C', 'N']
AFLOW prototype label:
A11B4_tP15_111_abcmn_n
Parameter names:
['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C', 'C', 'N']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.5        0.5        0.5       ]
 [0.         0.         0.5       ]
 [0.         0.5        0.75672018]
 [0.25529038 0.25529038 0.62795568]
 [0.23666293 0.23666293 0.12490625]]
spacegroup =  111
cell =  [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:07:15     -100.713051         2.615034
BFGS:    1 11:07:15     -101.157834         1.596309
BFGS:    2 11:07:15     -101.423530         0.985403
BFGS:    3 11:07:15     -101.564073         1.011212
BFGS:    4 11:07:15     -101.705950         0.979961
BFGS:    5 11:07:15     -101.821303         0.903724
BFGS:    6 11:07:15     -101.920944         0.801269
BFGS:    7 11:07:15     -102.003626         0.683396
BFGS:    8 11:07:15     -102.068803         0.556329
BFGS:    9 11:07:15     -102.117534         0.423831
BFGS:   10 11:07:15     -102.152244         0.330497
BFGS:   11 11:07:15     -102.176474         0.256330
BFGS:   12 11:07:15     -102.189594         0.197452
BFGS:   13 11:07:15     -102.198504         0.104523
BFGS:   14 11:07:15     -102.200261         0.059602
BFGS:   15 11:07:15     -102.200575         0.068253
BFGS:   16 11:07:15     -102.200800         0.071616
BFGS:   17 11:07:15     -102.201311         0.072304
BFGS:   18 11:07:15     -102.202270         0.103555
BFGS:   19 11:07:15     -102.203957         0.141283
BFGS:   20 11:07:15     -102.205819         0.125209
BFGS:   21 11:07:15     -102.206830         0.056941
BFGS:   22 11:07:15     -102.207032         0.009805
BFGS:   23 11:07:15     -102.207045         0.000906
BFGS:   24 11:07:15     -102.207046         0.000225
BFGS:   25 11:07:15     -102.207046         0.000047
BFGS:   26 11:07:15     -102.207046         0.000004
BFGS:   27 11:07:15     -102.207046         0.000001
BFGS:   28 11:07:15     -102.207046         0.000000
BFGS:   29 11:07:15     -102.207046         0.000000
BFGS:   30 11:07:15     -102.207046         0.000000
BFGS:   31 11:07:15     -102.207046         0.000000
Minimization converged after 31 steps.
Maximum force component: 2.7532975177112914e-09 eV/Angstrom
Maximum stress component: 5.014610551799949e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N']
basis =  [[0.00000000e+00 6.18890748e-36 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.73991459e-36 0.00000000e+00 5.00000000e-01]
 [2.82118683e-37 5.00000000e-01 7.53716855e-01]
 [5.00000000e-01 5.30828190e-35 2.46283145e-01]
 [1.59867228e-36 5.00000000e-01 2.46283145e-01]
 [5.00000000e-01 0.00000000e+00 7.53716855e-01]
 [2.54017801e-01 2.54017801e-01 6.25360411e-01]
 [7.45982199e-01 7.45982199e-01 6.25360411e-01]
 [2.54017801e-01 7.45982199e-01 3.74639589e-01]
 [7.45982199e-01 2.54017801e-01 3.74639589e-01]
 [2.08662440e-01 2.08662440e-01 1.43452818e-01]
 [7.91337560e-01 7.91337560e-01 1.43452818e-01]
 [2.08662440e-01 7.91337560e-01 8.56547182e-01]
 [7.91337560e-01 2.08662440e-01 8.56547182e-01]]
cellpar =  Cell([[3.628160637279493, -4.0657541934701463e-36, 6.226240769064629e-39], [-6.102542274942108e-36, 3.628160637279493, -2.4298522787249422e-18], [1.0315761832352666e-37, -4.710175773182336e-18, 7.2870671307565065]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.00878564e-67  1.78882130e-31 -1.19800967e-49]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.57764261e-31 -2.25407907e-28  3.48726381e-10]
 [-4.47205326e-32  2.25586789e-28 -3.48726381e-10]
 [ 1.78882130e-31  2.25407907e-28 -3.48726381e-10]
 [ 4.93666139e-48 -2.25407907e-28  3.48726381e-10]
 [-2.61098300e-11 -2.61098300e-11 -2.75329752e-09]
 [ 2.61098300e-11  2.61098300e-11 -2.75329752e-09]
 [-2.61098300e-11  2.61098300e-11  2.75329752e-09]
 [ 2.61098300e-11 -2.61098300e-11  2.75329752e-09]
 [-2.22398297e-09 -2.22398297e-09 -2.05442505e-09]
 [ 2.22398297e-09  2.22398297e-09 -2.05442505e-09]
 [-2.22398297e-09  2.22398297e-09  2.05442505e-09]
 [ 2.22398297e-09 -2.22398297e-09  2.05442505e-09]]
stress =  [-3.98176116e-11 -3.98176116e-11  5.01461055e-11  3.86741347e-28
 -1.63173349e-33 -1.70795871e-50]
energy per atom =  -6.8138030344854
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0