element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3383']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Fe']
representative atom coordinates =  [[0.    0.    0.   ]
 [0.625 0.625 0.625]]
spacegroup =  227
cell =  [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:58:54     -208.362853         8.691029
BFGS:    1 12:58:54     -209.658973         8.589251
BFGS:    2 12:58:54     -210.939226         8.479429
BFGS:    3 12:58:54     -212.202382         8.361222
BFGS:    4 12:58:54     -213.447156         8.234276
BFGS:    5 12:58:54     -214.672209         8.098223
BFGS:    6 12:58:54     -215.876148         7.952680
BFGS:    7 12:58:54     -217.057519         7.797251
BFGS:    8 12:58:54     -218.214809         7.631524
BFGS:    9 12:58:54     -219.346440         7.455068
BFGS:   10 12:58:54     -220.450771         7.267441
BFGS:   11 12:58:54     -221.526090         7.068178
BFGS:   12 12:58:54     -222.570618         6.856799
BFGS:   13 12:58:54     -223.582499         6.632806
BFGS:   14 12:58:54     -224.559803         6.395679
BFGS:   15 12:58:54     -225.500520         6.144881
BFGS:   16 12:58:54     -226.402556         5.879852
BFGS:   17 12:58:54     -227.263734         5.600010
BFGS:   18 12:58:54     -228.081788         5.304751
BFGS:   19 12:58:54     -228.854358         4.993447
BFGS:   20 12:58:54     -229.578988         4.665448
BFGS:   21 12:58:54     -230.253123         4.320074
BFGS:   22 12:58:54     -230.874303         3.962929
BFGS:   23 12:58:54     -231.440320         3.580765
BFGS:   24 12:58:55     -231.947555         3.179035
BFGS:   25 12:58:55     -232.395221         2.779369
BFGS:   26 12:58:55     -232.779177         2.336451
BFGS:   27 12:58:55     -233.095055         1.871509
BFGS:   28 12:58:55     -233.339484         1.383656
BFGS:   29 12:58:55     -233.508960         0.871972
BFGS:   30 12:58:55     -233.599837         0.335500
BFGS:   31 12:58:55     -233.615130         0.006727
BFGS:   32 12:58:55     -233.615135         0.000507
BFGS:   33 12:58:55     -233.615136         0.000000
BFGS:   34 12:58:55     -233.615136         0.000000
Minimization converged after 34 steps.
Maximum force component: 3.838746016897499e-30 eV/Angstrom
Maximum stress component: 2.1090841197925297e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 2.52040280e-33 9.73671830e-33]
 [7.16489023e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.15830530e-33]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [6.25000000e-01 6.25000000e-01 6.25000000e-01]
 [3.75000000e-01 8.75000000e-01 1.25000000e-01]
 [8.75000000e-01 1.25000000e-01 3.75000000e-01]
 [1.25000000e-01 3.75000000e-01 8.75000000e-01]
 [8.75000000e-01 3.75000000e-01 1.25000000e-01]
 [3.75000000e-01 1.25000000e-01 8.75000000e-01]
 [1.25000000e-01 8.75000000e-01 3.75000000e-01]
 [6.25000000e-01 1.25000000e-01 1.25000000e-01]
 [3.75000000e-01 3.75000000e-01 6.25000000e-01]
 [8.75000000e-01 6.25000000e-01 8.75000000e-01]
 [8.75000000e-01 8.75000000e-01 6.25000000e-01]
 [3.75000000e-01 6.25000000e-01 3.75000000e-01]
 [1.25000000e-01 6.25000000e-01 1.25000000e-01]
 [6.25000000e-01 3.75000000e-01 3.75000000e-01]
 [6.25000000e-01 8.75000000e-01 8.75000000e-01]
 [1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar =  Cell([[6.869913448156009, 2.068077028915738e-33, -8.208494686896062e-33], [-3.753415443417952e-33, 6.869913448156009, -2.0160322530774932e-17], [-1.9648709197170305e-32, -2.0160322530774944e-17, 6.869913448156009]])
forces =  [[ 1.12904295e-31  8.46782210e-32 -2.82260737e-32]
 [-3.88226927e-64 -2.82260737e-32  1.41130368e-31]
 [ 5.64521473e-32 -1.69356442e-31 -1.12904295e-31]
 [-5.64521473e-32 -1.97582516e-31  2.25808589e-31]
 [-5.64521473e-32  1.97582516e-31  1.05847776e-31]
 [ 2.25808589e-31 -5.64521473e-32  2.82260737e-32]
 [-3.17543329e-32  4.23391105e-32  2.04639034e-31]
 [ 1.97582516e-31  1.55243405e-31  1.12904295e-31]
 [ 4.51617178e-31  9.03234357e-31 -1.12904295e-31]
 [-6.77425768e-31 -3.83874602e-30 -2.25808589e-31]
 [-2.76615522e-30  2.54034663e-30 -1.35485154e-30]
 [ 1.01613865e-30  2.25808589e-31 -2.25808589e-31]
 [-4.51617178e-31 -2.14518160e-30 -4.51617178e-31]
 [-4.51617178e-31  4.51617178e-31  9.03234357e-31]
 [-6.06860584e-31 -3.51414617e-30  2.82260737e-31]
 [ 2.03227730e-30 -3.31326881e-49  1.12904295e-31]
 [-9.03234357e-31 -3.16132025e-30  1.80646871e-30]
 [-2.25808589e-30 -2.25808589e-31  2.25808589e-31]
 [ 2.31453804e-30  3.29715823e-30 -1.21372117e-30]
 [-3.16132025e-30  2.93551166e-30 -1.24194724e-30]
 [ 1.24194724e-30 -2.25808589e-31  4.51617178e-31]
 [ 3.50863810e-63 -1.69356442e-30 -9.03234357e-31]
 [ 3.61293743e-30 -2.03227730e-30  6.77425768e-31]
 [ 1.40424716e-30  1.41130368e-31  7.26821397e-31]]
stress =  [ 2.10908412e-13  2.10908412e-13  2.10908412e-13  3.81008190e-30
  1.47109569e-61 -9.12162721e-63]
energy per atom =  -9.733963980585779
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0