element(s):
['Mn']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2351']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2351, 0, 0], [0, 4.2351, 0], [0, 0, 4.2351]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:25:42       -3.189897         0.945607
BFGS:    1 16:25:43       -3.228092         0.939150
BFGS:    2 16:25:43       -3.366460         0.901780
BFGS:    3 16:25:44       -3.497552         0.842329
BFGS:    4 16:25:44       -3.617740         0.754449
BFGS:    5 16:25:45       -3.721839         0.625545
BFGS:    6 16:25:45       -3.802624         0.440963
BFGS:    7 16:25:46       -3.850480         0.183307
BFGS:    8 16:25:46       -3.857740         0.055879
BFGS:    9 16:25:47       -3.858371         0.004706
BFGS:   10 16:25:47       -3.858376         0.000107
BFGS:   11 16:25:47       -3.858376         0.000000
BFGS:   12 16:25:48       -3.858376         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.089439227472625e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.64957989e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.97754900e-34]]
cellpar =  Cell([[3.8736014446430023, 2.9147998651321416e-32, 3.942541202517619e-32], [7.763831237027446e-33, 3.8736014446430023, 7.613410313839709e-18], [3.3969608576714667e-32, 7.613410313839732e-18, 3.873601444643002]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.08943923e-13  6.08943923e-13  6.08943923e-13  1.39037576e-28
  0.00000000e+00 -2.01665829e-62]
energy per atom =  -0.9645940139374254
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0