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 09:03:30      -63.042280       10.8650
BFGS:    1 09:03:30      -64.678139       10.9416
BFGS:    2 09:03:30      -66.323201       10.9869
BFGS:    3 09:03:30      -67.974842       11.0377
BFGS:    4 09:03:30      -69.630551       11.0211
BFGS:    5 09:03:30      -71.278435       10.9420
BFGS:    6 09:03:30      -72.911244       10.8162
BFGS:    7 09:03:30      -74.519627       10.6175
BFGS:    8 09:03:30      -76.092815       10.3453
BFGS:    9 09:03:30      -77.619012        9.9891
BFGS:   10 09:03:30      -79.084744        9.5370
BFGS:   11 09:03:30      -80.474637        8.9755
BFGS:   12 09:03:30      -81.771178        8.2896
BFGS:   13 09:03:30      -82.954441        7.4621
BFGS:   14 09:03:31      -84.007373        6.5273
BFGS:   15 09:03:31      -84.901268        5.3590
BFGS:   16 09:03:31      -85.604716        3.9836
BFGS:   17 09:03:31      -86.084628        2.3736
BFGS:   18 09:03:31      -86.303490        0.4974
BFGS:   19 09:03:31      -86.312478        0.0490
BFGS:   20 09:03:31      -86.312564        0.0009
BFGS:   21 09:03:31      -86.312564        0.0000
BFGS:   22 09:03:31      -86.312564        0.0000
Minimization converged after 22 steps.
Maximum force component: 9.448260429287702e-32 eV/Angstrom
Maximum stress component: 1.421941449362552e-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 1.34000932e-33 5.00000000e-01]
 [7.50000000e-01 1.07200745e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [2.44894656e-38 5.00000000e-01 2.50000000e-01]
 [1.14941307e-36 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[2.8745023210318044, -6.180635582307047e-33, 6.768563118094941e-34], [-7.399925277414564e-33, 2.8745023210318044, 8.133191402442251e-18], [-8.730171966255682e-34, 8.133191402442257e-18, 2.8745023210318044]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.36206511e-32 -5.07881435e-65  5.56193211e-66]
 [-9.44826043e-32  2.03152574e-64 -2.22477285e-65]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.21614828e-64 -4.72413021e-32 -1.33665765e-49]
 [ 3.58692258e-66 -3.34164413e-50 -1.18103255e-32]
 [ 2.86953807e-65 -2.67331531e-49 -9.44826043e-32]]
stress =  [-1.42194145e-11 -1.42194145e-11 -1.42194145e-11 -6.32150555e-29
 -2.38679498e-32 -1.66530761e-49]
energy per atom =  -10.789070496340516
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0