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 11:14:39      -29.209883         0.792924
BFGS:    1 11:14:39      -29.233868         0.685913
BFGS:    2 11:14:39      -29.297830         0.237140
BFGS:    3 11:14:39      -29.305388         0.015587
BFGS:    4 11:14:39      -29.305268         0.000406
BFGS:    5 11:14:40      -29.305264         0.000001
BFGS:    6 11:14:40      -29.305264         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.991821983814685e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.52331031e-35]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 2.00875330e-50]
 [0.00000000e+00 5.00000000e-01 4.52331031e-35]
 [0.00000000e+00 4.52331031e-35 5.00000000e-01]]
cellpar =  Cell([[4.2577886829685605, -1.9632304493090584e-33, -1.3504699133181454e-33], [6.637783476626904e-33, 4.2577886829685605, 2.4193342371697437e-18], [8.015428401779742e-34, 2.4193342371697437e-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 =  [-3.99182198e-12 -3.99182198e-12 -3.99182198e-12  2.07423950e-28
  4.52888128e-61 -3.93470931e-61]
energy per atom =  -3.6088253353758915
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0