element(s):
['Cr', 'Fe']
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:
['4.2505']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Fe']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[4.2505, 0, 0], [0, 4.2505, 0], [0, 0, 4.2505]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:25:20       -4.170606         1.667147
BFGS:    1 09:25:21       -4.290988         1.702483
BFGS:    2 09:25:22       -4.551761         1.773303
BFGS:    3 09:25:22       -4.822805         1.840414
BFGS:    4 09:25:23       -5.103620         1.902190
BFGS:    5 09:25:23       -5.392759         1.949872
BFGS:    6 09:25:24       -5.687391         1.973685
BFGS:    7 09:25:25       -5.983112         1.962383
BFGS:    8 09:25:25       -6.273689         1.902657
BFGS:    9 09:25:26       -6.550689         1.778491
BFGS:   10 09:25:26       -6.803214         1.573288
BFGS:   11 09:25:27       -7.017399         1.262338
BFGS:   12 09:25:28       -7.174980         0.812385
BFGS:   13 09:25:28       -7.251990         0.179532
BFGS:   14 09:25:29       -7.255012         0.040795
BFGS:   15 09:25:30       -7.255166         0.001508
BFGS:   16 09:25:30       -7.255166         0.000012
BFGS:   17 09:25:31       -7.255166         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.636780997627091e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Fe']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.23211755e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[3.57523496239312, 1.2154481804370291e-32, 5.061223423530598e-33], [1.4754469072307837e-32, 3.57523496239312, 5.252675857368445e-18], [6.105780873637327e-33, 5.2526758573684594e-18, 3.57523496239312]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.63678100e-10 -2.63678100e-10 -2.63678100e-10  9.61306135e-27
 -3.21432679e-34  1.58320572e-50]
energy per atom =  -1.8137915577191441
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0