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

<p>Data supporting the article &quot;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&nbsp;(<a href="https://doi.org/10.1088/2515-7655/ab28b5">doi.org/10.1088/2515-7655/ab28b5</a>). Data includes inputs for molecular dynamics simulations using the DL_POLY classic code.Simulations can be rerun from the inputs provide.&nbsp;</p> <p>Input data required for the generation of the grain boundary structures is included and uses the METADISE code.&nbsp;</p>