element(s):
['Cr', 'Fe']
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:
['3.8057']
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.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.8057, 0, 0], [0, 3.8057, 0], [0, 0, 3.8057]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:10:50      -15.616219         0.752858
BFGS:    1 11:10:50      -15.639281         0.676671
BFGS:    2 11:10:51      -15.714327         0.324406
BFGS:    3 11:10:51      -15.736971         0.005118
BFGS:    4 11:10:51      -15.736976         0.000085
BFGS:    5 11:10:51      -15.736976         0.000000
BFGS:    6 11:10:51      -15.736976         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5809023761118157e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.61894996e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.703372909945786, -3.071559696648884e-34, -2.1697755533972167e-34], [3.060702855153557e-33, 3.703372909945786, 8.885916754280948e-19], [-3.0051135387541435e-35, 8.885916754280939e-19, 3.703372909945786]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.58090238e-14  1.58090238e-14  1.58090238e-14  3.87632209e-31
  1.49787068e-34 -8.95428863e-52]
energy per atom =  -3.934135250226451
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0