Data for: Defect evolution in burnable absorber candidate material: uranium diboride, UB2

This dataset contains all the raw and processed data required to replicate the findings our study "Defect evolution in burnable absorber candidate material: uranium diboride, UB2" UB2.tgz contains: 1) raw output of all Density Functional Theory simulations carried our for this study (OUTCAR), 2) processed outputs to calculate defect self-interaction energy and defect volumes following conventional linear elastic theory methods (aneto.res), 3) minimum energy paths of nudged elastic band calculations to help identify each jump (mep.eps) details within the README file UB2.ipyn: is a Jupyter Notebook containing the python code to calculate diffusivities from DFT data. Requires the onsager package (https://github.com/DallasTrinkle/Onsager)