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_000
==== 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 17:04:28       -3.189897        0.9456
BFGS:    1 17:04:28       -3.228092        0.9392
BFGS:    2 17:04:29       -3.366460        0.9018
BFGS:    3 17:04:29       -3.497552        0.8423
BFGS:    4 17:04:29       -3.617740        0.7544
BFGS:    5 17:04:29       -3.721839        0.6255
BFGS:    6 17:04:29       -3.802624        0.4410
BFGS:    7 17:04:30       -3.850480        0.1833
BFGS:    8 17:04:30       -3.857740        0.0559
BFGS:    9 17:04:30       -3.858371        0.0047
BFGS:   10 17:04:30       -3.858376        0.0001
BFGS:   11 17:04:31       -3.858376        0.0000
BFGS:   12 17:04:31       -3.858376        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.08909604877997e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.8736014446430023, 1.0041446674743956e-32, 6.075637354345311e-32], [2.7673174537796885e-32, 3.8736014446430023, 3.325293182188894e-17], [2.0463699844273936e-32, 3.3252931821889015e-17, 3.8736014446430023]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.08909605e-13  6.08909605e-13  6.08909605e-13  1.28256290e-29
 -1.42394231e-60 -1.99981892e-61]
energy per atom =  -0.9645940139374256
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0