element(s):
['Mn', 'Ni']
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:
['3.6143']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Ni']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.6143, 0, 0], [0, 3.6143, 0], [0, 0, 3.6143]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:19:30       -6.248909         0.149578
BFGS:    1 11:19:30       -6.249806         0.130206
BFGS:    2 11:19:30       -6.252520         0.005972
BFGS:    3 11:19:31       -6.252526         0.000223
BFGS:    4 11:19:31       -6.252526         0.000000
BFGS:    5 11:19:31       -6.252526         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8804460214774864e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.34368378e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.67184189e-36]]
cellpar =  Cell([[3.5999403470652305, 5.742286376296293e-33, 2.2695216848277093e-33], [2.3125159987128805e-33, 3.5999403470652305, 6.664760349553039e-20], [-7.511668993282067e-33, 6.664760349553382e-20, 3.5999403470652305]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.88044602e-12 -1.88044602e-12 -1.88044602e-12 -6.80275341e-28
  1.98147507e-35  8.53796414e-51]
energy per atom =  -1.5631313876535773
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0