element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB3_cP4_221_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:
['3.8057']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Fe']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.8057, 0, 0], [0, 3.8057, 0], [0, 0, 3.8057]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:49:34       -6.609444        1.6752
BFGS:    1 13:49:37       -6.727606        1.6145
BFGS:    2 13:49:40       -6.957604        1.4407
BFGS:    3 13:49:43       -7.155888        1.1883
BFGS:    4 13:49:47       -7.309094        0.8356
BFGS:    5 13:49:51       -7.400164        0.3544
BFGS:    6 13:49:54       -7.414968        0.1024
BFGS:    7 13:49:58       -7.416120        0.0085
BFGS:    8 13:50:02       -7.416128        0.0002
BFGS:    9 13:50:06       -7.416128        0.0000
BFGS:   10 13:50:10       -7.416128        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0759285296658809e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.83874282e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.5648533762819348, 7.527133729422464e-33, -3.2113385758065246e-32], [-5.117357114378838e-33, 3.5648533762819348, 1.3315892543668321e-17], [-1.7721307731441113e-32, 1.3315892543668292e-17, 3.5648533762819348]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.07592853e-12  1.07592853e-12  1.07592853e-12  2.41307952e-28
 -3.23307561e-34  1.42949065e-51]
energy per atom =  -1.854032091024693
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0