element(s):
['Fe', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3217']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.3217, 0, 0], [0, 4.3217, 0], [0, 0, 4.3217]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:40:06      -37.691988         1.957172
BFGS:    1 15:40:06      -37.853284         1.876284
BFGS:    2 15:40:06      -38.124275         1.723110
BFGS:    3 15:40:06      -38.371575         1.560365
BFGS:    4 15:40:06      -38.593864         1.389473
BFGS:    5 15:40:06      -38.790012         1.211609
BFGS:    6 15:40:06      -38.959073         1.028046
BFGS:    7 15:40:06      -39.100302         0.840169
BFGS:    8 15:40:06      -39.213169         0.649463
BFGS:    9 15:40:07      -39.297373         0.457494
BFGS:   10 15:40:07      -39.352857         0.265837
BFGS:   11 15:40:07      -39.379762         0.075489
BFGS:   12 15:40:07      -39.382571         0.000499
BFGS:   13 15:40:07      -39.382575         0.000001
BFGS:   14 15:40:07      -39.382575         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.940530168266521e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.49823297e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.78407985e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 9.56815971e-35]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [4.24911648e-50 5.00000000e-01 9.56815971e-35]
 [8.49823297e-50 4.78407985e-35 5.00000000e-01]]
cellpar =  Cell([[4.025706099192842, 1.3477550006836e-32, 4.0453904529548963e-33], [2.662122790885526e-33, 4.025706099192842, -3.0885040613959015e-18], [-3.80195231322203e-33, -3.0885040613958965e-18, 4.025706099192842]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.94053017e-12  1.94053017e-12  1.94053017e-12 -9.33895094e-31
 -1.26760831e-33  2.84559550e-51]
energy per atom =  -4.868500574652813
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0