element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0773']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Fe', 'Fe']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:55:37     -156.484257        5.5301
BFGS:    1 13:55:37     -157.281636        5.0961
BFGS:    2 13:55:37     -158.011377        4.6279
BFGS:    3 13:55:37     -158.668195        4.1234
BFGS:    4 13:55:37     -159.246489        3.5806
BFGS:    5 13:55:37     -159.740331        2.9970
BFGS:    6 13:55:37     -160.143440        2.3704
BFGS:    7 13:55:37     -160.450129        1.7196
BFGS:    8 13:55:37     -160.654681        0.9995
BFGS:    9 13:55:37     -160.747433        0.2284
BFGS:   10 13:55:37     -160.752298        0.0102
BFGS:   11 13:55:37     -160.752307        0.0001
BFGS:   12 13:55:37     -160.752307        0.0000
BFGS:   13 13:55:37     -160.752307        0.0000
Minimization converged after 13 steps.
Maximum force component: 1.2540780590648397e-29 eV/Angstrom
Maximum stress component: 1.324673551577911e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.44780537e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.15935124e-36]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.79756775e-50]
 [0.00000000e+00 5.00000000e-01 1.63187025e-35]
 [0.00000000e+00 2.44780537e-35 5.00000000e-01]
 [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]]
cellpar =  Cell([[5.900989819755759, 8.75924476544868e-33, -1.207738098018841e-33], [7.608466423253023e-33, 5.900989819755759, -5.819694068661627e-19], [1.1617237288677895e-33, -5.819694068661653e-19, 5.900989819755759]])
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]
 [ 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]
 [-2.42451051e-30 -2.23054967e-30  1.17103857e-29]
 [ 8.41305145e-30  8.12211019e-31  7.45536980e-30]
 [-2.68514539e-30  1.35772588e-30 -8.72823782e-30]
 [ 6.20674689e-30 -7.03108047e-31  7.27353152e-30]
 [-7.56447278e-30  7.75843362e-31 -8.82521824e-30]
 [-4.27319977e-31  1.41833865e-30 -3.49129513e-30]
 [-2.90941261e-31  5.03085930e-30  1.25407806e-29]
 [-6.69467963e-30 -2.90941261e-31  2.87304495e-30]]
stress =  [-1.32467355e-14 -1.32467355e-14 -1.32467355e-14  2.47021234e-34
 -4.71964644e-34  1.12224449e-52]
energy per atom =  -10.047019202839284
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0