element(s):
['C', 'Nb']
AFLOW prototype label:
A5B6_mC22_12_agh_ij
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5107', '1.7299436', '1.1511423', '125.2401', '0.33325637', '0.664485', '0.47389998', '0.23731426', '0.004516549', '0.82434035', '0.24665838']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'Nb', 'Nb']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.33325637 0.        ]
 [0.         0.664485   0.5       ]
 [0.47389998 0.         0.23731426]
 [0.00451655 0.82434035 0.24665838]]
spacegroup =  12
cell =  [[5.5107, 0, 0], [0, 9.5332, 0], [-3.6602830558245, 0, 5.1810798981722]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:54:32     -823.018239       90.4136
BFGS:    1 16:54:32     -869.029792       54.2952
BFGS:    2 16:54:32     -884.644013       43.6293
BFGS:    3 16:54:32     -893.373402       39.4193
BFGS:    4 16:54:33     -899.907513       31.9763
BFGS:    5 16:54:33     -905.325743       26.8787
BFGS:    6 16:54:33     -909.748645       24.9563
BFGS:    7 16:54:33     -913.720681       20.0673
BFGS:    8 16:54:33     -916.579277       18.2801
BFGS:    9 16:54:33     -919.463207       13.5935
BFGS:   10 16:54:34     -921.563229       10.1670
BFGS:   11 16:54:34     -923.074436        7.0310
BFGS:   12 16:54:34     -924.047920        4.0499
BFGS:   13 16:54:34     -924.504200        1.1122
BFGS:   14 16:54:34     -924.540565        0.1468
BFGS:   15 16:54:35     -924.540762        0.0504
BFGS:   16 16:54:35     -924.540791        0.0160
BFGS:   17 16:54:35     -924.540798        0.0103
BFGS:   18 16:54:35     -924.540803        0.0108
BFGS:   19 16:54:35     -924.540808        0.0095
BFGS:   20 16:54:35     -924.540811        0.0058
BFGS:   21 16:54:36     -924.540811        0.0016
BFGS:   22 16:54:36     -924.540811        0.0004
BFGS:   23 16:54:36     -924.540811        0.0001
BFGS:   24 16:54:36     -924.540811        0.0001
BFGS:   25 16:54:36     -924.540811        0.0000
BFGS:   26 16:54:36     -924.540811        0.0000
BFGS:   27 16:54:36     -924.540811        0.0000
BFGS:   28 16:54:36     -924.540811        0.0000
BFGS:   29 16:54:37     -924.540811        0.0000
BFGS:   30 16:54:37     -924.540811        0.0000
BFGS:   31 16:54:37     -924.540811        0.0000
BFGS:   32 16:54:37     -924.540811        0.0000
BFGS:   33 16:54:37     -924.540811        0.0000
BFGS:   34 16:54:37     -924.540811        0.0000
Minimization converged after 34 steps.
Maximum force component: 4.173954910733279e-09 eV/Angstrom
Maximum stress component: 8.127923587383903e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 4.06569731e-19]
 [4.30433761e-35 3.29728892e-01 6.31936308e-35]
 [5.00000000e-01 8.29728892e-01 3.25255785e-19]
 [2.44443864e-35 6.70271108e-01 1.80553231e-35]
 [5.00000000e-01 1.70271108e-01 4.06569731e-19]
 [1.00000000e+00 6.66103082e-01 5.00000000e-01]
 [5.00000000e-01 1.66103082e-01 5.00000000e-01]
 [1.00000000e+00 3.33896918e-01 5.00000000e-01]
 [5.00000000e-01 8.33896918e-01 5.00000000e-01]
 [5.05757719e-01 0.00000000e+00 2.51146217e-01]
 [4.94242281e-01 9.33962657e-35 7.48853783e-01]
 [5.75771934e-03 5.00000000e-01 2.51146217e-01]
 [9.94242281e-01 5.00000000e-01 7.48853783e-01]
 [9.99555470e-01 8.36024586e-01 2.53625765e-01]
 [4.44529840e-04 8.36024586e-01 7.46374235e-01]
 [4.99555470e-01 3.36024586e-01 2.53625765e-01]
 [5.00444530e-01 3.36024586e-01 7.46374235e-01]
 [4.44529840e-04 1.63975414e-01 7.46374235e-01]
 [9.99555470e-01 1.63975414e-01 2.53625765e-01]
 [5.00444530e-01 6.63975414e-01 7.46374235e-01]
 [4.99555470e-01 6.63975414e-01 2.53625765e-01]]
cellpar =  Cell([[5.662904047935389, 3.4614389112630786e-20, -0.007413843412742742], [5.925094774869784e-20, 9.795003223483715, -6.93559185761908e-19], [-3.7683533032545156, -4.010049027659915e-19, 5.338346639929845]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.71146496e-30  2.82928889e-10 -2.00334727e-29]
 [ 1.71146496e-30  2.82928889e-10 -2.00334727e-29]
 [-1.71146496e-30 -2.82928889e-10  2.00334727e-29]
 [-1.71146496e-30 -2.82928889e-10  2.00334727e-29]
 [-2.52486680e-29 -4.17395491e-09  2.95547097e-28]
 [-2.52486680e-29 -4.17395491e-09  2.95547097e-28]
 [ 2.52486680e-29  4.17395491e-09 -2.95547097e-28]
 [ 2.52486680e-29  4.17395491e-09 -2.95547097e-28]
 [-3.94135246e-09 -1.96843491e-28  2.44280274e-09]
 [ 3.94135246e-09  1.96843491e-28 -2.44280274e-09]
 [-3.94135246e-09 -1.96843491e-28  2.44280274e-09]
 [ 3.94135246e-09  1.96843491e-28 -2.44280274e-09]
 [ 1.04932467e-09  1.97485938e-09 -1.35055950e-09]
 [-1.04932467e-09  1.97485938e-09  1.35055950e-09]
 [ 1.04932467e-09  1.97485938e-09 -1.35055950e-09]
 [-1.04932467e-09  1.97485938e-09  1.35055950e-09]
 [-1.04932467e-09 -1.97485938e-09  1.35055950e-09]
 [ 1.04932467e-09 -1.97485938e-09 -1.35055950e-09]
 [-1.04932467e-09 -1.97485938e-09  1.35055950e-09]
 [ 1.04932467e-09 -1.97485938e-09 -1.35055950e-09]]
stress =  [8.12792359e-11 7.91953926e-11 6.20295131e-12 2.70894631e-31
 3.27499499e-11 7.49361312e-31]
energy per atom =  -42.024582322908266
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0