element(s):
['C', 'N']
AFLOW prototype label:
A3B4_hP14_187_jk_adjk
Parameter names:
['a', 'c/a', 'x3', 'x4', 'x5', 'x6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'N', 'N', 'N', 'N']
representative atom coordinates =  [[0.17633586 0.82366414 0.        ]
 [0.50994763 0.49005237 0.5       ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.49655183 0.50344817 0.        ]
 [0.82982853 0.17017147 0.5       ]]
spacegroup =  187
cell =  [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:33:43      -95.983522        11.161193
BFGS:    1 10:33:43      -98.641591         6.506722
BFGS:    2 10:33:43     -100.034091         2.014475
BFGS:    3 10:33:43     -100.354968         2.000952
BFGS:    4 10:33:43     -100.536232         1.909619
BFGS:    5 10:33:43     -100.707571         1.785370
BFGS:    6 10:33:44     -100.870817         1.642782
BFGS:    7 10:33:44     -101.023140         1.489696
BFGS:    8 10:33:44     -101.162378         1.331139
BFGS:    9 10:33:45     -101.287187         1.170380
BFGS:   10 10:33:45     -101.396811         1.009515
BFGS:   11 10:33:45     -101.490885         0.849866
BFGS:   12 10:33:46     -101.569290         0.692253
BFGS:   13 10:33:46     -101.632062         0.537171
BFGS:   14 10:33:46     -101.679325         0.384896
BFGS:   15 10:33:46     -101.711249         0.235535
BFGS:   16 10:33:46     -101.728014         0.098058
BFGS:   17 10:33:46     -101.730851         0.013292
BFGS:   18 10:33:46     -101.730861         0.006328
BFGS:   19 10:33:47     -101.730865         0.000722
BFGS:   20 10:33:47     -101.730865         0.000223
BFGS:   21 10:33:47     -101.730865         0.000069
BFGS:   22 10:33:48     -101.730865         0.000019
BFGS:   23 10:33:48     -101.730865         0.000001
BFGS:   24 10:33:48     -101.730865         0.000000
BFGS:   25 10:33:48     -101.730865         0.000000
BFGS:   26 10:33:48     -101.730865         0.000000
BFGS:   27 10:33:48     -101.730865         0.000000
Minimization converged after 27 steps.
Maximum force component: 6.8536700793238e-09 eV/Angstrom
Maximum stress component: 1.813024616908678e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[1.61227331e-01 8.38772669e-01 0.00000000e+00]
 [1.61227331e-01 3.22454661e-01 0.00000000e+00]
 [6.77545339e-01 8.38772669e-01 0.00000000e+00]
 [4.94560664e-01 5.05439336e-01 5.00000000e-01]
 [4.94560664e-01 9.89121328e-01 5.00000000e-01]
 [1.08786721e-02 5.05439336e-01 5.00000000e-01]
 [1.00000000e+00 1.00000000e+00 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [4.83687106e-01 5.16312894e-01 1.12086821e-36]
 [4.83687106e-01 9.67374212e-01 0.00000000e+00]
 [3.26257880e-02 5.16312894e-01 0.00000000e+00]
 [8.17020439e-01 1.82979561e-01 5.00000000e-01]
 [8.17020439e-01 6.34040879e-01 5.00000000e-01]
 [3.65959121e-01 1.82979561e-01 5.00000000e-01]]
cellpar =  Cell([[5.043684292948203, -2.5215473385392084e-17, -1.1097157146987877e-37], [-2.5218421464741017, 4.367958726361695, 3.6042397448051886e-38], [3.40351678293577e-36, 1.672193072873023e-36, 7.5367]])
forces =  [[ 1.84580009e-09 -1.06567318e-09 -3.58677483e-47]
 [ 1.66099484e-26  2.13134636e-09 -9.59483907e-48]
 [-1.84580009e-09 -1.06567318e-09  4.54625873e-47]
 [-1.35683120e-09  7.83366857e-10  2.63660620e-47]
 [-1.72750546e-25 -1.56673371e-09  6.97410709e-48]
 [ 1.35683120e-09  7.83366857e-10 -3.33401691e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.33085842e-09 -3.07777255e-09 -1.03589705e-46]
 [ 2.01824495e-25  6.15554509e-09 -2.74274501e-47]
 [-5.33085842e-09 -3.07777255e-09  1.31044014e-46]
 [-5.93545240e-09  3.42683504e-09  1.15338228e-46]
 [-3.67870788e-25 -6.85367008e-09  3.05082023e-47]
 [ 5.93545240e-09  3.42683504e-09 -1.45846430e-46]]
stress =  [ 1.81302462e-11  1.81302462e-11  3.66997740e-53  1.49768575e-33
 -8.28761881e-48 -8.17257082e-27]
energy per atom =  -7.266490335372306
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0