element(s):
['Fe', 'Nb']
AFLOW prototype label:
AB3_tI8_139_a_bd
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:
['3.966', '2.3002269']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Nb', 'Nb']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.   0.5 ]
 [0.   0.5  0.25]]
spacegroup =  139
cell =  [[3.966, 0, 0], [0, 3.966, 0], [0, 0, 9.1227]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:15:58     -168.380465      129.4877
BFGS:    1 09:15:58     -181.302022      113.8991
BFGS:    2 09:15:58     -192.176505      100.3232
BFGS:    3 09:15:58     -201.772805       87.9204
BFGS:    4 09:15:58     -210.088593       76.7590
BFGS:    5 09:15:58     -217.279800       66.6967
BFGS:    6 09:15:58     -223.463746       57.6334
BFGS:    7 09:15:58     -228.753008       49.5505
BFGS:    8 09:15:58     -233.240105       42.2205
BFGS:    9 09:15:58     -237.018876       35.6279
BFGS:   10 09:15:58     -240.165328       29.7141
BFGS:   11 09:15:58     -242.755754       24.4849
BFGS:   12 09:15:58     -244.854211       19.8165
BFGS:   13 09:15:59     -246.519558       15.5838
BFGS:   14 09:15:59     -247.800477       11.8171
BFGS:   15 09:15:59     -248.744673        8.4788
BFGS:   16 09:15:59     -249.395514        5.5366
BFGS:   17 09:15:59     -249.792501        2.9665
BFGS:   18 09:15:59     -249.972019        0.7605
BFGS:   19 09:15:59     -249.991572        0.2197
BFGS:   20 09:15:59     -249.992254        0.1177
BFGS:   21 09:15:59     -249.992392        0.0271
BFGS:   22 09:15:59     -249.992403        0.0038
BFGS:   23 09:15:59     -249.992403        0.0002
BFGS:   24 09:15:59     -249.992403        0.0000
BFGS:   25 09:15:59     -249.992403        0.0000
BFGS:   26 09:15:59     -249.992403        0.0000
Minimization converged after 26 steps.
Maximum force component: 7.877803711424225e-30 eV/Angstrom
Maximum stress component: 1.537364631556129e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.73571443e-34]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [1.23739598e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.424184478573223, 9.86961817521405e-35, -4.7680230852816897e-32], [-3.9389876279921175e-35, 4.424184478573222, -6.890524092954902e-18], [6.807200191890658e-32, 4.783480473686481e-16, 8.876713425126304]])
forces =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.00686264e-62 7.07531388e-47 1.31296729e-30]
 [6.04117587e-62 4.24518833e-46 7.87780371e-30]
 [6.71241763e-63 4.71687592e-47 8.75311523e-31]
 [8.39052204e-63 5.89609490e-47 1.09413940e-30]]
stress =  [-1.53736463e-10 -1.53736463e-10 -6.73415948e-11  2.88686779e-26
 -1.50652475e-32  8.37360803e-48]
energy per atom =  -31.24905038270425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0