element(s):
['Fe', 'Ni']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7004']
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.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.7004, 0, 0], [0, 3.7004, 0], [0, 0, 3.7004]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:28:50       -7.087391         1.351592
BFGS:    1 09:28:51       -7.163027         1.257808
BFGS:    2 09:28:51       -7.329938         0.951292
BFGS:    3 09:28:52       -7.442815         0.532686
BFGS:    4 09:28:53       -7.482666         0.027721
BFGS:    5 09:28:53       -7.482754         0.003849
BFGS:    6 09:28:54       -7.482756         0.000023
BFGS:    7 09:28:55       -7.482756         0.000000
BFGS:    8 09:28:55       -7.482756         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.628207889661322e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Ni']
basis =  [[3.13575595e-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]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[3.54578014683974, 1.0150306544120062e-32, -8.221597235049543e-33], [9.845301147833096e-34, 3.54578014683974, -2.3515233045465677e-18], [1.2640753959540755e-32, -2.3515233045465765e-18, 3.54578014683974]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 7.62820789e-15  7.62820789e-15  7.62820789e-15  2.11517965e-30
 -2.04246966e-35 -3.66197490e-51]
energy per atom =  -1.870688900847551
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0