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 15:04:14      -36.240728        2.9059
BFGS:    1 15:04:14      -36.863555        2.7593
BFGS:    2 15:04:14      -37.566311        2.5847
BFGS:    3 15:04:15      -38.183837        2.3326
BFGS:    4 15:04:15      -38.612018        2.0521
BFGS:    5 15:04:15      -38.905897        1.7959
BFGS:    6 15:04:15      -39.138417        1.5920
BFGS:    7 15:04:15      -39.344241        1.4389
BFGS:    8 15:04:15      -39.527257        1.1506
BFGS:    9 15:04:15      -39.666043        1.3653
BFGS:   10 15:04:15      -39.843392        1.4663
BFGS:   11 15:04:15      -40.032738        1.3656
BFGS:   12 15:04:15      -40.210738        1.1577
BFGS:   13 15:04:15      -40.350735        0.8114
BFGS:   14 15:04:15      -40.437526        0.3940
BFGS:   15 15:04:15      -40.468769        0.0459
BFGS:   16 15:04:15      -40.469989        0.0119
BFGS:   17 15:04:15      -40.469918        0.0022
BFGS:   18 15:04:15      -40.469891        0.0002
BFGS:   19 15:04:15      -40.469890        0.0000
BFGS:   20 15:04:15      -40.469890        0.0000
BFGS:   21 15:04:15      -40.469890        0.0000
BFGS:   22 15:04:15      -40.469890        0.0000
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