element(s):
['C', 'N']
AFLOW prototype label:
A5B4_hR18_161_2ab_ab
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1450262', '1.2832553', '9.498492e-06', '0.87349379', '0.77456675', '0.066555552', '0.87798688', '0.18182198', '0.11899671', '0.78066418', '0.32230466']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'N', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.87349379]
[0.69110075 0.19363282 0.3754548 ]
[0. 0. 0.77456675]
[0.71167486 0.08501719 0.40732185]]
spacegroup = 161
cell = [[9.145, 0, 0], [-4.5725, 7.9198023176087, 0], [0, 0, 11.7354]]
=========================================
Step Time Energy fmax
BFGS: 0 12:11:28 -295.994612 18.130083
BFGS: 1 12:11:29 -320.249054 5.835142
BFGS: 2 12:11:29 -323.860775 1.654967
BFGS: 3 12:11:29 -324.236999 0.463212
BFGS: 4 12:11:29 -324.299736 0.407651
BFGS: 5 12:11:30 -324.346148 0.674691
BFGS: 6 12:11:30 -324.386287 0.292384
BFGS: 7 12:11:30 -324.510310 0.824473
BFGS: 8 12:11:30 -324.730942 2.356321
BFGS: 9 12:11:31 -324.869632 3.728906
BFGS: 10 12:11:31 -325.256969 3.937851
BFGS: 11 12:11:31 -326.171335 4.089474
BFGS: 12 12:11:32 -326.963420 2.085059
BFGS: 13 12:11:32 -327.501971 1.416220
BFGS: 14 12:11:32 -327.803552 0.555549
BFGS: 15 12:11:33 -327.820820 0.563079
BFGS: 16 12:11:33 -327.888123 0.434548
BFGS: 17 12:11:33 -327.926288 0.396667
BFGS: 18 12:11:34 -327.949839 0.199823
BFGS: 19 12:11:34 -327.951917 0.139278
BFGS: 20 12:11:34 -327.952906 0.019786
BFGS: 21 12:11:34 -327.952934 0.001240
BFGS: 22 12:11:35 -327.952935 0.000178
BFGS: 23 12:11:35 -327.952935 0.000019
BFGS: 24 12:11:35 -327.952935 0.000001
BFGS: 25 12:11:35 -327.952935 0.000000
BFGS: 26 12:11:36 -327.952935 0.000000
BFGS: 27 12:11:36 -327.952935 0.000000
Minimization converged after 27 steps.
Maximum force component: 2.8907455988773654e-09 eV/Angstrom
Maximum stress component: 4.897019051237712e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[0.00000000e+00 2.23653423e-33 5.03181098e-03]
[0.00000000e+00 1.00000000e+00 5.05031811e-01]
[6.66666667e-01 3.33333333e-01 3.38365144e-01]
[6.66666667e-01 3.33333333e-01 8.38365144e-01]
[3.33333333e-01 6.66666667e-01 6.71698478e-01]
[3.33333333e-01 6.66666667e-01 1.71698478e-01]
[0.00000000e+00 1.00000000e+00 8.84026261e-01]
[3.04967347e-17 7.02605031e-17 3.84026261e-01]
[6.66666667e-01 3.33333333e-01 2.17359595e-01]
[6.66666667e-01 3.33333333e-01 7.17359595e-01]
[3.33333333e-01 6.66666667e-01 5.50692928e-01]
[3.33333333e-01 6.66666667e-01 5.06929281e-02]
[6.67205731e-01 1.87795219e-01 3.78397443e-01]
[8.12204781e-01 4.79410511e-01 3.78397443e-01]
[5.20589489e-01 3.32794269e-01 3.78397443e-01]
[8.12204781e-01 3.32794269e-01 8.78397443e-01]
[5.20589489e-01 1.87795219e-01 8.78397443e-01]
[6.67205731e-01 4.79410511e-01 8.78397443e-01]
[3.33872397e-01 5.21128552e-01 7.11730776e-01]
[4.78871448e-01 8.12743845e-01 7.11730776e-01]
[1.87256155e-01 6.66127603e-01 7.11730776e-01]
[4.78871448e-01 6.66127603e-01 2.11730776e-01]
[1.87256155e-01 5.21128552e-01 2.11730776e-01]
[3.33872397e-01 8.12743845e-01 2.11730776e-01]
[5.39063897e-04 8.54461886e-01 4.50641097e-02]
[1.45538114e-01 1.46077178e-01 4.50641097e-02]
[8.53922822e-01 9.99460936e-01 4.50641097e-02]
[1.45538114e-01 9.99460936e-01 5.45064110e-01]
[8.53922822e-01 8.54461886e-01 5.45064110e-01]
[5.39063897e-04 1.46077178e-01 5.45064110e-01]
[0.00000000e+00 1.00000000e+00 7.71219963e-01]
[3.60438972e-17 8.13548283e-17 2.71219963e-01]
[6.66666667e-01 3.33333333e-01 1.04553296e-01]
[6.66666667e-01 3.33333333e-01 6.04553296e-01]
[3.33333333e-01 6.66666667e-01 4.37886630e-01]
[3.33333333e-01 6.66666667e-01 9.37886630e-01]
[7.25495442e-01 8.48105158e-02 4.00306709e-01]
[9.15189484e-01 6.40684926e-01 4.00306709e-01]
[3.59315074e-01 2.74504558e-01 4.00306709e-01]
[9.15189484e-01 2.74504558e-01 9.00306709e-01]
[3.59315074e-01 8.48105158e-02 9.00306709e-01]
[7.25495442e-01 6.40684926e-01 9.00306709e-01]
[3.92162108e-01 4.18143849e-01 7.33640042e-01]
[5.81856151e-01 9.74018259e-01 7.33640042e-01]
[2.59817406e-02 6.07837892e-01 7.33640042e-01]
[5.81856151e-01 6.07837892e-01 2.33640042e-01]
[2.59817406e-02 4.18143849e-01 2.33640042e-01]
[3.92162108e-01 9.74018259e-01 2.33640042e-01]
[5.88287751e-02 7.51477182e-01 6.69733752e-02]
[2.48522818e-01 3.07351593e-01 6.69733752e-02]
[6.92648407e-01 9.41171225e-01 6.69733752e-02]
[2.48522818e-01 9.41171225e-01 5.66973375e-01]
[6.92648407e-01 7.51477182e-01 5.66973375e-01]
[5.88287751e-02 3.07351593e-01 5.66973375e-01]]
cellpar = Cell([[9.147915257434065, -4.748313482967118e-22, -3.847672026350915e-19], [-4.573957628717032, 7.922327004605166, -9.607751176029042e-19], [-4.937539648226166e-19, 8.867528310657159e-16, 11.728530264932626]])
forces = [[-8.29150529e-29 1.40990342e-25 1.86479190e-09]
[-8.09104883e-29 1.40994509e-25 1.86479190e-09]
[-8.33159658e-29 1.40990342e-25 1.86479190e-09]
[-8.09104883e-29 1.40994509e-25 1.86479190e-09]
[-8.17123141e-29 1.40990342e-25 1.86479190e-09]
[-8.33159658e-29 1.40998675e-25 1.86479190e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[ 6.39187409e-29 -1.14794267e-25 -1.51831264e-09]
[-2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[ 4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[ 1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[-1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[ 2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[-4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[-2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[ 4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[ 1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[-1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[ 2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[-4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[-2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[ 4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[ 1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[-1.89760502e-09 1.62518794e-09 -7.73466846e-11]
[ 2.35625655e-09 8.30780185e-10 -7.73466846e-11]
[-4.58651531e-10 -2.45596813e-09 -7.73466846e-11]
[ 5.82653123e-29 -1.04641045e-25 -1.38402226e-09]
[ 5.82653123e-29 -1.04641045e-25 -1.38402226e-09]
[ 5.82653123e-29 -1.04641045e-25 -1.38402226e-09]
[ 5.82653123e-29 -1.04641045e-25 -1.38402226e-09]
[ 5.82715765e-29 -1.04641045e-25 -1.38402226e-09]
[ 5.82715765e-29 -1.04641055e-25 -1.38402226e-09]
[ 2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[ 1.43138372e-10 2.89074560e-09 4.23193628e-10]
[-2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[ 2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[-2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[-1.43138372e-10 2.89074560e-09 4.23193628e-10]
[ 2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[ 1.43138372e-10 2.89074560e-09 4.23193628e-10]
[-2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[ 2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[-2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[-1.43138372e-10 2.89074560e-09 4.23193628e-10]
[ 2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[ 1.43138372e-10 2.89074560e-09 4.23193628e-10]
[-2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[ 2.57502831e-09 -1.32141133e-09 4.23193628e-10]
[-2.43188994e-09 -1.56933427e-09 4.23193628e-10]
[-1.43138372e-10 2.89074560e-09 4.23193628e-10]]
stress = [-4.89701905e-11 -4.89701905e-11 -4.77427560e-11 -6.19602864e-27
-3.43060060e-27 -6.34959188e-27]
energy per atom = -6.073202494107936
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0