element(s):
['C', 'N']
AFLOW prototype label:
A3B4_hR7_160_b_ab
Parameter names:
['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7808966', '2.1576985', '0.66253263', '0.48714429', '0.016681115', '0.16742874', '0.65664018']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N', 'N']
representative atom coordinates =  [[0.15682106 0.84317894 0.33032323]
 [0.         0.         0.66253263]
 [0.83692952 0.16307048 0.33049922]]
spacegroup =  160
cell =  [[4.7809, 0, 0], [-2.39045, 4.140380852953, 0], [0, 0, 10.3157]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:06:24     -143.863694       11.1404
BFGS:    1 16:06:24     -147.890868        6.4616
BFGS:    2 16:06:24     -149.933016        2.1064
BFGS:    3 16:06:24     -150.314420        2.1359
BFGS:    4 16:06:24     -150.511869        2.0940
BFGS:    5 16:06:24     -150.701446        2.0218
BFGS:    6 16:06:24     -150.886292        1.9328
BFGS:    7 16:06:24     -151.064855        1.8334
BFGS:    8 16:06:25     -151.235679        1.7279
BFGS:    9 16:06:25     -151.397662        1.6188
BFGS:   10 16:06:26     -151.550034        1.5079
BFGS:   11 16:06:26     -151.692292        1.3965
BFGS:   12 16:06:27     -151.824139        1.2851
BFGS:   13 16:06:27     -151.945421        1.1745
BFGS:   14 16:06:28     -152.056086        1.0648
BFGS:   15 16:06:28     -152.156149        0.9563
BFGS:   16 16:06:28     -152.245670        0.8491
BFGS:   17 16:06:28     -152.324738        0.7433
BFGS:   18 16:06:28     -152.393457        0.6390
BFGS:   19 16:06:29     -152.451946        0.5361
BFGS:   20 16:06:29     -152.500327        0.4348
BFGS:   21 16:06:30     -152.538724        0.3349
BFGS:   22 16:06:30     -152.567264        0.2365
BFGS:   23 16:06:30     -152.586066        0.1395
BFGS:   24 16:06:30     -152.595242        0.0438
BFGS:   25 16:06:31     -152.596261        0.0111
BFGS:   26 16:06:31     -152.596271        0.0095
BFGS:   27 16:06:31     -152.596293        0.0041
BFGS:   28 16:06:31     -152.596295        0.0032
BFGS:   29 16:06:31     -152.596297        0.0009
BFGS:   30 16:06:31     -152.596297        0.0003
BFGS:   31 16:06:32     -152.596297        0.0001
BFGS:   32 16:06:32     -152.596297        0.0000
BFGS:   33 16:06:32     -152.596297        0.0000
BFGS:   34 16:06:33     -152.596297        0.0000
BFGS:   35 16:06:33     -152.596297        0.0000
BFGS:   36 16:06:34     -152.596297        0.0000
BFGS:   37 16:06:35     -152.596297        0.0000
Minimization converged after 37 steps.
Maximum force component: 4.91687371608813e-09 eV/Angstrom
Maximum stress component: 3.114293729858052e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[1.72106003e-01 8.27893997e-01 3.30238092e-01]
 [1.72106003e-01 3.44212005e-01 3.30238092e-01]
 [6.55787995e-01 8.27893997e-01 3.30238092e-01]
 [8.38772669e-01 1.61227331e-01 6.63571426e-01]
 [8.38772669e-01 6.77545339e-01 6.63571426e-01]
 [3.22454661e-01 1.61227331e-01 6.63571426e-01]
 [5.05439336e-01 4.94560664e-01 9.96904759e-01]
 [5.05439336e-01 1.08786721e-02 9.96904759e-01]
 [9.89121328e-01 4.94560664e-01 9.96904759e-01]
 [7.17270764e-17 1.43454153e-16 6.63571426e-01]
 [6.66666667e-01 3.33333333e-01 9.96904759e-01]
 [3.33333333e-01 6.66666667e-01 3.30238092e-01]
 [8.49646227e-01 1.50353773e-01 3.30238092e-01]
 [8.49646227e-01 6.99292455e-01 3.30238092e-01]
 [3.00707545e-01 1.50353773e-01 3.30238092e-01]
 [5.16312894e-01 4.83687106e-01 6.63571426e-01]
 [5.16312894e-01 3.26257880e-02 6.63571426e-01]
 [9.67374212e-01 4.83687106e-01 6.63571426e-01]
 [1.82979561e-01 8.17020439e-01 9.96904759e-01]
 [1.82979561e-01 3.65959121e-01 9.96904759e-01]
 [6.34040879e-01 8.17020439e-01 9.96904759e-01]]
cellpar =  Cell([[5.043684292889679, -1.4608972087945785e-18, -7.702663472189828e-22], [-2.5218421464448393, 4.367958726311014, -9.798738466904868e-18], [-1.6708689569905262e-21, 4.4408437061338433e-16, 10.31568449433639]])
forces =  [[-1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [-1.26544163e-26 -1.41577968e-10  4.48970752e-09]
 [ 1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [-1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [ 3.64260662e-27 -1.41577968e-10  4.48970752e-09]
 [ 1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [-1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [ 3.64260662e-27 -1.41577968e-10  4.48970752e-09]
 [ 1.22610117e-10  7.07889842e-11  4.48970752e-09]
 [-8.77661507e-32 -2.11667095e-25 -4.91687372e-09]
 [-5.57481505e-31 -2.11667095e-25 -4.91687372e-09]
 [-5.29851190e-31 -2.11667095e-25 -4.91687372e-09]
 [ 9.88854127e-11 -5.70915197e-11 -2.85074961e-09]
 [ 1.53754589e-26  1.14183039e-10 -2.85074961e-09]
 [-9.88854127e-11 -5.70915197e-11 -2.85074961e-09]
 [ 9.88854127e-11 -5.70915197e-11 -2.85074961e-09]
 [-1.38462611e-26  1.14183039e-10 -2.85074961e-09]
 [-9.88854127e-11 -5.70915197e-11 -2.85074961e-09]
 [ 9.88854127e-11 -5.70915197e-11 -2.85074961e-09]
 [-9.21564030e-28  1.14183039e-10 -2.85074961e-09]
 [-9.88854127e-11 -5.70915197e-11 -2.85074961e-09]]
stress =  [-3.11429373e-11 -3.11429373e-11  3.15246470e-20  1.34068581e-27
 -5.04122795e-33 -1.30780737e-26]
energy per atom =  -7.266490335372309
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0