element(s):
['O', 'Zn']
AFLOW prototype label:
AB_cF8_216_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:
['4.4976']
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.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[4.4976, 0, 0], [0, 4.4976, 0], [0, 0, 4.4976]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:15:24      -30.678474        0.7211
BFGS:    1 14:15:24      -30.699365        0.6774
BFGS:    2 14:15:24      -30.782337        0.4762
BFGS:    3 14:15:24      -30.836661        0.2919
BFGS:    4 14:15:24      -30.864735        0.1230
BFGS:    5 14:15:24      -30.869911        0.0088
BFGS:    6 14:15:24      -30.869802        0.0003
BFGS:    7 14:15:24      -30.869797        0.0000
BFGS:    8 14:15:24      -30.869797        0.0000
Minimization converged after 8 steps.
Maximum force component: 9.280672122088333e-31 eV/Angstrom
Maximum stress component: 4.515451252059233e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[8.32498339e-40 0.00000000e+00 1.99125552e-60]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[4.609821878629879, 8.635318419400156e-34, 1.2011867317376973e-35], [-8.632805680085312e-34, 4.609821878629879, -4.556555537305945e-22], [-2.7946613315733986e-33, -4.556555537270288e-22, 4.609821878629879]])
forces =  [[-1.89401472e-32 -2.36751840e-32 -3.90640536e-32]
 [-9.47007359e-33 -9.47007359e-33 -9.47007359e-33]
 [-4.73503680e-33 -1.89401472e-32 -1.89401472e-32]
 [-2.13076656e-32  2.34016180e-54 -2.36751840e-32]
 [-2.84102208e-32  7.95486182e-31  8.99656991e-32]
 [-9.04392028e-31 -5.49264268e-31  4.73503680e-33]
 [-1.60991251e-31  9.28067212e-31  9.47007359e-32]
 [-8.52306623e-31 -3.45657686e-31 -9.28067212e-31]]
stress =  [-4.51545125e-12 -4.51545125e-12 -4.51545125e-12  4.01078245e-27
 -1.45008072e-34  4.82985872e-50]
energy per atom =  -3.804392068680494
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0