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 15:45:14     -115.845074       19.0002
BFGS:    1 15:45:14     -117.675401       15.4113
BFGS:    2 15:45:14     -119.359822       12.3789
BFGS:    3 15:45:14     -120.572647       10.3517
BFGS:    4 15:45:14     -121.487923        8.9275
BFGS:    5 15:45:14     -122.241803        7.7927
BFGS:    6 15:45:14     -122.885418        6.8375
BFGS:    7 15:45:14     -123.445732        6.0098
BFGS:    8 15:45:15     -123.937635        5.2111
BFGS:    9 15:45:15     -124.363555        4.4581
BFGS:   10 15:45:15     -124.727514        3.7355
BFGS:   11 15:45:15     -125.029438        3.0471
BFGS:   12 15:45:15     -125.272040        2.3774
BFGS:   13 15:45:15     -125.454436        1.7053
BFGS:   14 15:45:15     -125.575070        1.0331
BFGS:   15 15:45:15     -125.631940        0.3398
BFGS:   16 15:45:15     -125.636145        0.1097
BFGS:   17 15:45:15     -125.636373        0.0605
BFGS:   18 15:45:15     -125.636438        0.0117
BFGS:   19 15:45:15     -125.636442        0.0012
BFGS:   20 15:45:15     -125.636442        0.0001
BFGS:   21 15:45:15     -125.636442        0.0000
BFGS:   22 15:45:15     -125.636442        0.0000
BFGS:   23 15:45:15     -125.636442        0.0000
Minimization converged after 23 steps.
Maximum force component: 1.575340904639454e-30 eV/Angstrom
Maximum stress component: 4.8173464028951195e-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]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 3.10711759e-33 2.50000000e-01]
 [1.01639465e-33 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 3.10711759e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9670052004371565, 5.1567047053822655e-36, 2.8561460484749944e-32], [5.358264013922702e-36, 3.967005200437156, -5.323451732014655e-17], [1.4293072850406219e-32, -1.1197495728066548e-16, 7.987927373321143]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.88971143e-32  9.77942285e-32 -1.31233217e-48]
 [ 9.77942285e-32 -9.77942285e-32  1.57534090e-30]
 [ 9.77942285e-32 -9.77942285e-32  5.90752839e-31]
 [-3.52219358e-64  9.77942285e-32 -1.96917613e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-4.81734640e-11 -4.81734640e-11  2.91656622e-11  2.00902695e-26
 -1.55590678e-33 -1.21153025e-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