element(s):
['Fe', 'Nb']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7222', '2.3587932']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Nb']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.7222, 0, 0], [0, 3.7222, 0], [0, 0, 8.7799]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:47     -115.845074        19.000179
BFGS:    1 15:29:47     -117.675401        15.411268
BFGS:    2 15:29:47     -119.359822        12.378876
BFGS:    3 15:29:47     -120.572647        10.351651
BFGS:    4 15:29:47     -121.487923         8.927531
BFGS:    5 15:29:47     -122.241803         7.792701
BFGS:    6 15:29:47     -122.885418         6.837484
BFGS:    7 15:29:47     -123.445732         6.009775
BFGS:    8 15:29:47     -123.937635         5.211090
BFGS:    9 15:29:47     -124.363555         4.458072
BFGS:   10 15:29:48     -124.727514         3.735459
BFGS:   11 15:29:48     -125.029438         3.047072
BFGS:   12 15:29:48     -125.272040         2.377392
BFGS:   13 15:29:48     -125.454436         1.705333
BFGS:   14 15:29:48     -125.575070         1.033053
BFGS:   15 15:29:48     -125.631940         0.339767
BFGS:   16 15:29:48     -125.636145         0.109663
BFGS:   17 15:29:48     -125.636373         0.060549
BFGS:   18 15:29:48     -125.636438         0.011731
BFGS:   19 15:29:48     -125.636442         0.001173
BFGS:   20 15:29:48     -125.636442         0.000139
BFGS:   21 15:29:48     -125.636442         0.000008
BFGS:   22 15:29:48     -125.636442         0.000000
BFGS:   23 15:29:48     -125.636442         0.000000
Minimization converged after 23 steps.
Maximum force component: 1.452267396464496e-29 eV/Angstrom
Maximum stress component: 4.8176428897624155e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [9.97583896e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9670052004371565, -3.926166510547942e-36, -2.611491387568329e-32], [-2.659263427501782e-36, 3.967005200437156, 5.653548697831539e-17], [-1.2290423879902674e-32, 1.3095562965371034e-16, 7.9879273733211384]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.95588457e-31  2.93382686e-31 -3.15068181e-30]
 [ 9.69543491e-63 -1.03305777e-46 -6.30136362e-30]
 [ 8.02909759e-63 -9.77942285e-32 -5.21831675e-30]
 [-1.95588457e-31  3.91176914e-31 -1.45226740e-29]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-4.81764289e-11 -4.81764289e-11  2.91592750e-11 -1.79738066e-26
 -1.55590678e-33  1.38427060e-48]
energy per atom =  -15.704555288633955
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0