element(s):
['Fe', 'Nb']
AFLOW prototype label:
A3B_cF16_225_ac_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.1865']
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.  ]
 [0.25 0.25 0.25]
 [0.5  0.5  0.5 ]]
spacegroup =  225
cell =  [[6.1865, 0, 0], [0, 6.1865, 0], [0, 0, 6.1865]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 01:37:28     -231.415266       13.0750
BFGS:    1 01:37:28     -233.237888       11.2448
BFGS:    2 01:37:28     -234.794021        9.5209
BFGS:    3 01:37:28     -236.099190        7.8977
BFGS:    4 01:37:28     -237.175648        6.4302
BFGS:    5 01:37:29     -238.032675        5.0087
BFGS:    6 01:37:29     -238.681459        3.6557
BFGS:    7 01:37:29     -239.133460        2.3842
BFGS:    8 01:37:29     -239.400563        1.1897
BFGS:    9 01:37:29     -239.493991        0.0727
BFGS:   10 01:37:29     -239.494704        0.0578
BFGS:   11 01:37:29     -239.491738        0.2136
BFGS:   12 01:37:29     -239.494936        0.0004
BFGS:   13 01:37:29     -239.494936        0.0000
BFGS:   14 01:37:29     -239.494936        0.0000
Minimization converged after 14 steps.
Maximum force component: 6.49632089615458e-30 eV/Angstrom
Maximum stress component: 1.629159281848311e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.15074449e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [2.15074449e-49 5.00000000e-01 0.00000000e+00]
 [6.45223346e-49 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[6.3627062212910435, -7.315752584436948e-33, 1.3268782488037742e-32], [-1.162084792591734e-32, 6.3627062212910435, -2.8648884011274836e-18], [-1.326610619564306e-32, -2.8648884011274635e-18, 6.3627062212910435]])
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]
 [-8.10406228e-31 -3.13705637e-30  6.09111778e-30]
 [-2.21064441e-30  2.87563500e-30  2.48350296e-30]
 [-8.75761570e-31 -3.34619346e-30 -2.42468315e-30]
 [-2.28743694e-30  2.69264005e-30 -2.65342684e-30]
 [ 1.39860430e-30 -4.02588901e-30 -2.22208159e-30]
 [ 1.54892158e-30  4.02588901e-30 -6.49632090e-30]
 [ 2.36586334e-30  4.43109212e-30  3.91478493e-30]
 [ 1.62019975e-30 -3.84289405e-30  3.65009580e-30]
 [ 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]]
stress =  [ 1.62915928e-12  1.62915928e-12  1.62915928e-12 -3.77166326e-32
 -3.85655082e-33  1.80131614e-51]
energy per atom =  -14.968433492435267
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0