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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 10:31:46      -12.037506         3.693145
BFGS:    1 10:31:47      -12.577726         3.504076
BFGS:    2 10:31:48      -13.087365         3.286163
BFGS:    3 10:31:48      -13.562068         3.038657
BFGS:    4 10:31:49      -13.997476         2.761381
BFGS:    5 10:31:49      -14.388781         2.450067
BFGS:    6 10:31:50      -14.730615         2.101117
BFGS:    7 10:31:50      -15.017030         1.710414
BFGS:    8 10:31:50      -15.241415         1.273201
BFGS:    9 10:31:51      -15.396390         0.783955
BFGS:   10 10:31:51      -15.473736         0.239294
BFGS:   11 10:31:52      -15.481312         0.010132
BFGS:   12 10:31:52      -15.481325         0.000095
BFGS:   13 10:31:53      -15.481325         0.000000
BFGS:   14 10:31:53      -15.481325         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3065910917112072e-14 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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.33559122e-34]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[3.6967838631789505, 2.003526405955335e-32, 3.2010202924469636e-33], [1.4763806575329364e-32, 3.6967838631789505, 2.2589415301737664e-17], [-7.097129058543287e-33, 2.258941530173767e-17, 3.6967838631789505]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.30659109e-14 -1.30659109e-14 -1.30659109e-14  2.43505822e-31
  3.00642992e-34 -7.62341144e-52]
energy per atom =  -3.8700048564935146
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0