element(s):
['Cr', 'Fe']
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:
['4.2585', '1.7126923']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Cr', 'Fe']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:48      -84.345293        10.663899
BFGS:    1 15:29:48      -85.775682        10.306870
BFGS:    2 15:29:48      -87.119624         9.871519
BFGS:    3 15:29:48      -88.364068         9.359536
BFGS:    4 15:29:48      -89.500024         8.773825
BFGS:    5 15:29:48      -90.520857         8.132403
BFGS:    6 15:29:48      -91.423417         7.418727
BFGS:    7 15:29:48      -92.205319         6.632153
BFGS:    8 15:29:48      -92.868036         5.807173
BFGS:    9 15:29:48      -93.418011         4.928526
BFGS:   10 15:29:48      -93.865621         4.039219
BFGS:   11 15:29:48      -94.222947         3.129076
BFGS:   12 15:29:48      -94.505373         2.214370
BFGS:   13 15:29:48      -94.730458         2.133146
BFGS:   14 15:29:48      -94.916024         2.814882
BFGS:   15 15:29:48      -95.075739         3.324749
BFGS:   16 15:29:48      -95.199307         3.545277
BFGS:   17 15:29:48      -95.303107         3.515380
BFGS:   18 15:29:48      -95.397847         3.286761
BFGS:   19 15:29:48      -95.487043         2.895247
BFGS:   20 15:29:48      -95.570823         2.363817
BFGS:   21 15:29:48      -95.642920         1.735089
BFGS:   22 15:29:48      -95.699964         0.988533
BFGS:   23 15:29:48      -95.729868         0.228247
BFGS:   24 15:29:48      -95.731239         0.061071
BFGS:   25 15:29:48      -95.731424         0.009723
BFGS:   26 15:29:48      -95.731430         0.001754
BFGS:   27 15:29:48      -95.731430         0.000097
BFGS:   28 15:29:48      -95.731430         0.000003
BFGS:   29 15:29:48      -95.731430         0.000000
BFGS:   30 15:29:48      -95.731430         0.000000
Minimization converged after 30 steps.
Maximum force component: 5.222851667819002e-30 eV/Angstrom
Maximum stress component: 3.336333322609784e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe']
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 8.14654181e-34 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 3.25861672e-33 7.50000000e-01]
 [0.00000000e+00 1.62930836e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.7825717741820064, -1.336167692280448e-35, -6.248433594946366e-32], [-1.394938540498477e-35, 3.7825717741820064, -5.1714518026833175e-17], [8.79371463672436e-33, -9.685548832020116e-17, 7.566572630415734]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.86495187e-31 -9.32475936e-32 -5.22285167e-30]
 [ 1.86495187e-31  9.32475936e-32  7.46121667e-31]
 [ 1.86495187e-31  4.59626885e-47 -3.59071052e-30]
 [ 1.86495187e-31 -2.68613115e-47  2.09846719e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.42491263e-11 -1.42491263e-11 -3.33633332e-11  2.38123126e-26
 -8.61319090e-34  5.73898283e-49]
energy per atom =  -11.966428751669676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0