element(s):
['Fe', 'H']
AFLOW prototype label:
AB3_cP8_223_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2444']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'H']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.   0.5 ]]
spacegroup =  223
cell =  [[3.2444, 0, 0], [0, 3.2444, 0], [0, 0, 3.2444]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:22:12      -63.042280        10.865014
BFGS:    1 13:22:12      -64.678139        10.941611
BFGS:    2 13:22:13      -66.323201        10.986932
BFGS:    3 13:22:13      -67.974842        11.037731
BFGS:    4 13:22:14      -69.630551        11.021142
BFGS:    5 13:22:14      -71.278435        10.941980
BFGS:    6 13:22:14      -72.911244        10.816201
BFGS:    7 13:22:15      -74.519627        10.617473
BFGS:    8 13:22:15      -76.092815        10.345279
BFGS:    9 13:22:16      -77.619012         9.989074
BFGS:   10 13:22:16      -79.084744         9.536961
BFGS:   11 13:22:16      -80.474637         8.975516
BFGS:   12 13:22:16      -81.771178         8.289595
BFGS:   13 13:22:16      -82.954441         7.462112
BFGS:   14 13:22:16      -84.007373         6.527261
BFGS:   15 13:22:16      -84.901268         5.358962
BFGS:   16 13:22:17      -85.604716         3.983640
BFGS:   17 13:22:17      -86.084628         2.373568
BFGS:   18 13:22:18      -86.303490         0.497429
BFGS:   19 13:22:18      -86.312478         0.049002
BFGS:   20 13:22:18      -86.312564         0.000882
BFGS:   21 13:22:18      -86.312564         0.000002
BFGS:   22 13:22:18      -86.312564         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.4172390643931556e-31 eV/Angstrom
Maximum stress component: 1.4208582222231583e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 2.14401491e-33 5.00000000e-01]
 [7.50000000e-01 2.14401491e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[2.874502321031805, -3.4623150715932393e-32, 3.2426230351990856e-32], [4.6266377936954716e-32, 2.874502321031805, 2.593515302415055e-17], [-1.2088160371643676e-32, 2.5935153024150564e-17, 2.874502321031805]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 7.08619532e-32 -8.53526563e-64  7.99368295e-64]
 [-4.72413021e-32  5.69017709e-64 -5.32912196e-64]
 [ 7.60369516e-64  4.72413021e-32  4.26233923e-49]
 [-1.99596998e-63 -1.24008418e-31 -1.11886405e-48]
 [-2.23497120e-64  4.79513163e-49  5.31464649e-32]
 [ 5.95992321e-64 -1.27870177e-48 -1.41723906e-31]]
stress =  [-1.42085822e-11 -1.42085822e-11 -1.42085822e-11 -7.19339035e-28
  6.85865577e-59  4.55243189e-59]
energy per atom =  -10.789070496340514
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0