element(s):
['O', 'Zn']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8357', '0.4105419']
model name:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Zn']
representative atom coordinates =  [[0.4105419 0.4105419 0.4105419]
 [0.        0.        0.       ]]
spacegroup =  205
cell =  [[4.8357, 0, 0], [0, 4.8357, 0], [0, 0, 4.8357]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:02:24      -36.240728         2.905870
BFGS:    1 17:02:24      -36.863555         2.759306
BFGS:    2 17:02:24      -37.566311         2.584692
BFGS:    3 17:02:24      -38.183837         2.332556
BFGS:    4 17:02:25      -38.612018         2.052056
BFGS:    5 17:02:25      -38.905897         1.795897
BFGS:    6 17:02:25      -39.138417         1.592025
BFGS:    7 17:02:25      -39.344241         1.438904
BFGS:    8 17:02:26      -39.527257         1.150557
BFGS:    9 17:02:26      -39.666043         1.365260
BFGS:   10 17:02:26      -39.843392         1.466305
BFGS:   11 17:02:27      -40.032738         1.365621
BFGS:   12 17:02:27      -40.210738         1.157711
BFGS:   13 17:02:27      -40.350735         0.811351
BFGS:   14 17:02:27      -40.437526         0.393992
BFGS:   15 17:02:27      -40.468769         0.045893
BFGS:   16 17:02:28      -40.469989         0.011924
BFGS:   17 17:02:28      -40.469918         0.002183
BFGS:   18 17:02:28      -40.469891         0.000155
BFGS:   19 17:02:28      -40.469890         0.000005
BFGS:   20 17:02:28      -40.469890         0.000000
BFGS:   21 17:02:29      -40.469890         0.000000
BFGS:   22 17:02:29      -40.469890         0.000000
Minimization converged after 22 steps.
Maximum force component: 8.214534855775384e-10 eV/Angstrom
Maximum stress component: 1.0451308310706598e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[4.07919583e-01 4.07919583e-01 4.07919583e-01]
 [9.20804168e-02 5.92080417e-01 9.07919583e-01]
 [5.92080417e-01 9.07919583e-01 9.20804168e-02]
 [9.07919583e-01 9.20804168e-02 5.92080417e-01]
 [5.92080417e-01 5.92080417e-01 5.92080417e-01]
 [9.07919583e-01 4.07919583e-01 9.20804168e-02]
 [4.07919583e-01 9.20804168e-02 9.07919583e-01]
 [9.20804168e-02 9.07919583e-01 4.07919583e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 4.06052242e-54 5.00000000e-01]
 [2.03026121e-54 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.142435418910145, 2.7835307359656904e-37, 0.0], [6.353558154827479e-38, 5.142435418910145, 0.0], [0.0, 0.0, 5.142435418910145]])
forces =  [[ 8.21453486e-10  8.21453486e-10  8.21453486e-10]
 [-8.21453486e-10 -8.21453486e-10  8.21453486e-10]
 [-8.21453486e-10  8.21453486e-10 -8.21453486e-10]
 [ 8.21453486e-10 -8.21453486e-10 -8.21453486e-10]
 [-8.21453486e-10 -8.21453486e-10 -8.21453486e-10]
 [ 8.21453486e-10  8.21453486e-10 -8.21453486e-10]
 [ 8.21453486e-10 -8.21453486e-10  8.21453486e-10]
 [-8.21453486e-10  8.21453486e-10  8.21453486e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [1.04513083e-10 1.04513083e-10 1.04513083e-10 0.00000000e+00
 0.00000000e+00 3.25671168e-28]
energy per atom =  -3.3000548775281384
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0