# Reference: Broqvist et al. J. Phys. Chem. C 119(24), 13598-13609 (2015).   
# DOI: 10.1021/acs.jpcc.5b01597
# Usage:
# The parameters have been tested for static calculations of CeO2 and partially 
# reduced CeO(2-x) using the LAMMPS code with the fortran implementation of reaxFF. 
# For energy comparisons, use the in-cell approach (see the paper) when calculating 
# reaction energies.
#
# Known deficiencies:
# After publication, we have found additional false local minima. In particular one 
# involving a short Ce-O bond (approx. 1.89 Å) occuring in partially reduced ceria systems. 
# This  is problematic as it gives the wrong dynamic behavior. Attempts to heal this deficiency  
# so far destroys the good performance regarding the ordering of the surface vacancy energies 
# on the (111) surface. Therefore, keep track of the bond distances when analysing your results!