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 16:43:46      -15.616219         0.752858
BFGS:    1 16:43:46      -15.639281         0.676671
BFGS:    2 16:43:47      -15.714327         0.324406
BFGS:    3 16:43:47      -15.736971         0.005118
BFGS:    4 16:43:48      -15.736976         0.000085
BFGS:    5 16:43:48      -15.736976         0.000000
BFGS:    6 16:43:49      -15.736976         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6233212839709857e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.23789991e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.60023766e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.60023766e-35]]
cellpar =  Cell([[3.7033729099457875, -5.375285107002258e-34, -1.0279653425328657e-33], [-3.2918262228800234e-33, 3.7033729099457875, 9.254335225411776e-19], [2.398643046178589e-33, 9.254335225411764e-19, 3.7033729099457875]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.62332128e-14  1.62332128e-14  1.62332128e-14 -5.69776862e-31
  1.49787068e-34 -9.13012406e-51]
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