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 03:14:21      -84.345293       10.6639
BFGS:    1 03:14:21      -85.775682       10.3069
BFGS:    2 03:14:21      -87.119624        9.8715
BFGS:    3 03:14:21      -88.364068        9.3595
BFGS:    4 03:14:21      -89.500024        8.7738
BFGS:    5 03:14:21      -90.520857        8.1324
BFGS:    6 03:14:21      -91.423417        7.4187
BFGS:    7 03:14:21      -92.205319        6.6322
BFGS:    8 03:14:21      -92.868036        5.8072
BFGS:    9 03:14:21      -93.418011        4.9285
BFGS:   10 03:14:21      -93.865621        4.0392
BFGS:   11 03:14:21      -94.222947        3.1291
BFGS:   12 03:14:21      -94.505373        2.2144
BFGS:   13 03:14:21      -94.730458        2.1331
BFGS:   14 03:14:21      -94.916024        2.8149
BFGS:   15 03:14:21      -95.075739        3.3247
BFGS:   16 03:14:21      -95.199307        3.5453
BFGS:   17 03:14:21      -95.303107        3.5154
BFGS:   18 03:14:21      -95.397847        3.2868
BFGS:   19 03:14:21      -95.487043        2.8952
BFGS:   20 03:14:22      -95.570823        2.3638
BFGS:   21 03:14:22      -95.642920        1.7351
BFGS:   22 03:14:22      -95.699964        0.9885
BFGS:   23 03:14:22      -95.729868        0.2282
BFGS:   24 03:14:22      -95.731239        0.0611
BFGS:   25 03:14:22      -95.731424        0.0097
BFGS:   26 03:14:22      -95.731430        0.0018
BFGS:   27 03:14:22      -95.731430        0.0001
BFGS:   28 03:14:22      -95.731430        0.0000
BFGS:   29 03:14:22      -95.731430        0.0000
BFGS:   30 03:14:22      -95.731430        0.0000
Minimization converged after 30 steps.
Maximum force component: 2.0052019796090827e-30 eV/Angstrom
Maximum stress component: 3.3356917683252335e-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 1.62930836e-33 2.50000000e-01]
 [1.14490799e-33 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [3.61779132e-49 8.14654181e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.10875239e-34]]
cellpar =  Cell([[3.782571774182006, -1.756743328457344e-35, 1.3699106395453025e-32], [-1.1032559917826963e-35, 3.7825717741820064, 2.6595191251611865e-17], [-1.8643570951689817e-32, 5.284011357170157e-17, 7.56657263041574]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.83839803e-63  5.21043748e-48  7.46121667e-31]
 [-1.83839803e-63  5.21043748e-48  7.46121667e-31]
 [-6.28358702e-64  1.78091125e-48  2.55022054e-31]
 [-4.94069471e-63  1.40030507e-47  2.00520198e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.42465666e-11 -1.42465666e-11 -3.33569177e-11  1.71872304e-26
 -4.84491988e-33  2.15177986e-48]
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