element(s):
['O', 'Zn']
AFLOW prototype label:
AB_cP2_221_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:
['2.6268']
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 =  221
cell =  [[2.6268, 0, 0], [0, 2.6268, 0], [0, 0, 2.6268]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:33:01       -5.864047         0.050937
BFGS:    1 12:33:01       -5.864205         0.031327
BFGS:    2 12:33:01       -5.864368         0.000298
BFGS:    3 12:33:02       -5.864367         0.000002
BFGS:    4 12:33:02       -5.864367         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0235830944845888e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'Zn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.6243317706622906, 1.9569985668725963e-33, -2.0066680257355485e-33], [3.056065741432211e-36, 2.6243317706622906, -2.9523927526721953e-21], [-4.169077459409802e-33, -2.9523927526675208e-21, 2.6243317706622906]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.02358309e-11 1.02358309e-11 1.02358309e-11 4.47234655e-27
 1.45838352e-59 4.60587928e-61]
energy per atom =  -2.8778511208571027
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0