element(s):
['Au']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.134']
model name:
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Au']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.134, 0, 0], [0, 4.134, 0], [0, 0, 4.134]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:48:44      -14.979731        0.3793
BFGS:    1 16:48:44      -14.985320        0.3086
BFGS:    2 16:48:44      -14.996641        0.0142
BFGS:    3 16:48:44      -14.996667        0.0006
BFGS:    4 16:48:44      -14.996667        0.0000
BFGS:    5 16:48:44      -14.996667        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.38791127744115e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Au', 'Au', 'Au', 'Au']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.77970681e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.165284696044022, 1.529393228304162e-32, -2.9014534843687398e-33], [1.017654581092279e-32, 4.165284696044022, 1.8692549546960934e-19], [-7.645002453023348e-33, 1.8692549546960564e-19, 4.165284696044022]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.38791128e-12 -5.38791128e-12 -5.38791128e-12 -7.27446677e-28
 -4.81031151e-35 -5.47590502e-52]
energy per atom =  -3.7491666416875726
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0