element(s):
['O', 'Zn']
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:
['4.2106']
model name:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Zn']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.2106, 0, 0], [0, 4.2106, 0], [0, 0, 4.2106]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:53:46      -29.209883         0.792924
BFGS:    1 16:53:47      -29.233868         0.685913
BFGS:    2 16:53:47      -29.297830         0.237140
BFGS:    3 16:53:48      -29.305388         0.015587
BFGS:    4 16:53:48      -29.305268         0.000406
BFGS:    5 16:53:49      -29.305264         0.000001
BFGS:    6 16:53:49      -29.305264         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.9925270631886255e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.52331031e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.86039163e-69 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 4.52331031e-35]
 [2.53685572e-67 4.52331031e-35 5.00000000e-01]]
cellpar =  Cell([[4.2577886829685605, -2.797597740153511e-32, 2.3072008401764096e-34], [-2.3879404330263487e-32, 4.2577886829685605, 2.4251744797017312e-18], [7.92273384371519e-34, 2.4251744797017316e-18, 4.2577886829685605]])
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 =  [-3.99252706e-12 -3.99252706e-12 -3.99252706e-12 -3.41892520e-29
  2.32076387e-31  7.27736142e-49]
energy per atom =  -3.6088253353760638
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0