element(s):
['Fe', '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:
['3.5687']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Ni']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.5687, 0, 0], [0, 3.5687, 0], [0, 0, 3.5687]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:20:22       -7.405610         0.593805
BFGS:    1 12:20:23       -7.419768         0.518301
BFGS:    2 12:20:23       -7.459938         0.006021
BFGS:    3 12:20:24       -7.459942         0.000787
BFGS:    4 12:20:24       -7.459942         0.000001
BFGS:    5 12:20:25       -7.459942         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2879768849359653e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.94550026e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.27820032e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.27820032e-37]]
cellpar =  Cell([[3.5169759602030637, -8.25053542365296e-33, -4.633112438486865e-33], [-4.602087635928152e-33, 3.5169759602030637, 1.4223294580280794e-20], [6.429019566048292e-33, 1.4223294580279112e-20, 3.5169759602030637]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.28797688e-11 -1.28797688e-11 -1.28797688e-11  3.18397991e-28
  3.32169999e-34 -1.60509465e-50]
energy per atom =  -1.86498556631778
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0