Data Supporting The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

Data supporting the article "The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries, accepted for publication in the Journal of Physics: Energy (doi.org/10.1088/2515-7655/ab28b5). Data includes inputs for molecular dynamics simulations using the DL_POLY classic code.Simulations can be rerun from the inputs provide. Input data required for the generation of the grain boundary structures is included and uses the METADISE code.