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 20:10:51      -30.678474         0.721095
BFGS:    1 20:10:51      -30.699365         0.677393
BFGS:    2 20:10:51      -30.782337         0.476205
BFGS:    3 20:10:51      -30.836661         0.291948
BFGS:    4 20:10:51      -30.864735         0.123035
BFGS:    5 20:10:51      -30.869911         0.008774
BFGS:    6 20:10:51      -30.869802         0.000286
BFGS:    7 20:10:52      -30.869797         0.000001
BFGS:    8 20:10:52      -30.869797         0.000000
Minimization converged after 8 steps.
Maximum force component: 1.5720322165986364e-30 eV/Angstrom
Maximum stress component: 4.5212115066448735e-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 4.31015874e-58]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 6.52794320e-37 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([[4.60982187862988, -9.193954461363038e-34, -3.713238827235858e-34], [-6.685956245240171e-34, 4.60982187862988, 3.1926576472258765e-20], [-2.7494047297455086e-33, 3.192657647226001e-20, 4.60982187862988]])
forces =  [[-1.89401472e-32  1.89401472e-32  9.47007359e-33]
 [ 5.49405156e-66 -3.78802944e-32 -2.62350292e-52]
 [-1.89401472e-32  9.47007359e-33  1.89401472e-32]
 [ 1.89401472e-32 -1.89401472e-32  1.89401472e-32]
 [ 1.51521178e-31  8.14426329e-31  1.98871545e-31]
 [ 2.32016803e-31 -5.11383974e-31  9.80152617e-31]
 [ 2.88837245e-31  3.03042355e-31 -1.57203222e-30]
 [ 3.03042355e-31  2.98307318e-31  2.08341619e-31]]
stress =  [-4.52121151e-12 -4.52121151e-12 -4.52121151e-12  3.15534782e-28
 -1.16006458e-33 -1.65822570e-49]
energy per atom =  -3.804392068680457
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0