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_000
==== 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 02:59:47       -7.087391        1.3516
BFGS:    1 02:59:48       -7.163027        1.2578
BFGS:    2 02:59:48       -7.329938        0.9513
BFGS:    3 02:59:48       -7.442815        0.5327
BFGS:    4 02:59:48       -7.482666        0.0277
BFGS:    5 02:59:49       -7.482754        0.0038
BFGS:    6 02:59:49       -7.482756        0.0000
BFGS:    7 02:59:49       -7.482756        0.0000
BFGS:    8 02:59:49       -7.482756        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.809334442295774e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Ni']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.71580564e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.35790282e-35]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[3.545780146839741, 6.678884608911568e-33, 3.49936143289896e-34], [9.487633476382865e-33, 3.545780146839741, 6.749985108056816e-19], [-5.3427103256718635e-34, 6.74998510805684e-19, 3.545780146839741]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.80933444e-15  8.80933444e-15  8.80933444e-15 -9.76951102e-33
 -2.63499202e-64  1.79883104e-63]
energy per atom =  -1.8706889008475511
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0