element(s):
['Fe', 'Nb']
AFLOW prototype label:
A2B_hP12_194_ah_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0404', '1.6194548', '0.5576487', '0.16810331']
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.        ]
 [0.16810331 0.33620662 0.25      ]
 [0.33333333 0.66666667 0.5576487 ]]
spacegroup =  194
cell =  [[5.0404, 0, 0], [-2.5202, 4.3651144452351, 0], [0, 0, 8.1627]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:09:27     -250.403790        12.056426
BFGS:    1 16:09:27     -251.132139         6.516870
BFGS:    2 16:09:27     -251.486029         1.275627
BFGS:    3 16:09:27     -251.512600         0.642493
BFGS:    4 16:09:27     -251.521058         0.542539
BFGS:    5 16:09:27     -251.530073         0.323315
BFGS:    6 16:09:27     -251.532584         0.141239
BFGS:    7 16:09:27     -251.533527         0.009322
BFGS:    8 16:09:27     -251.533531         0.000817
BFGS:    9 16:09:27     -251.533531         0.000034
BFGS:   10 16:09:27     -251.533531         0.000004
BFGS:   11 16:09:27     -251.533531         0.000000
BFGS:   12 16:09:27     -251.533531         0.000000
Minimization converged after 12 steps.
Maximum force component: 5.06123286971071e-10 eV/Angstrom
Maximum stress component: 2.8528210713070247e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.16784247 0.33568493 0.25      ]
 [0.66431507 0.83215753 0.25      ]
 [0.16784247 0.83215753 0.25      ]
 [0.83215753 0.66431507 0.75      ]
 [0.33568493 0.16784247 0.75      ]
 [0.83215753 0.16784247 0.75      ]
 [0.33333333 0.66666667 0.56259925]
 [0.66666667 0.33333333 0.06259925]
 [0.66666667 0.33333333 0.43740075]
 [0.33333333 0.66666667 0.93740075]]
cellpar =  Cell([[5.049099881575969, -3.6794376055297203e-19, 2.2992437143557537e-38], [-2.5245499407879843, 4.372648763689792, 4.942176540214987e-38], [-1.0509312287370335e-36, 9.683295874236306e-37, 8.246746089978275]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.74177404e-27 -8.80972681e-12 -1.22733571e-49]
 [ 7.62944722e-12  4.40486340e-12 -2.71063983e-31]
 [-7.62944722e-12  4.40486340e-12  2.71063983e-31]
 [-8.56771279e-29  8.80972681e-12 -3.72712976e-31]
 [-7.62944722e-12 -4.40486340e-12 -3.04946981e-31]
 [ 7.62944722e-12 -4.40486340e-12 -3.38829978e-31]
 [ 3.31919792e-30 -5.74901944e-30 -5.06123287e-10]
 [ 6.63839584e-31  3.44941166e-30 -5.06123287e-10]
 [ 3.31919792e-30 -1.14980389e-30  5.06123287e-10]
 [ 4.64687709e-30  1.14980389e-30  5.06123287e-10]]
stress =  [ 2.85282107e-11  2.85282107e-11  3.80315686e-12  9.11511128e-33
 -9.47270151e-33 -2.84943848e-27]
energy per atom =  -20.961127575048547
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0