The DFT dataset supporting this study is available from the University of Bath Research Data Archive (doi:10.15125/BATH-00438) [38], published under the CC-BY-SA-4.0 license. This dataset contains input parameters and output files for all VASP calculations, and a series of Python scripts for collating relevant data from the VASP outputs. A Jupyter notebook containing code to produce Figs. 4–8 is also available (Ref 39,doi: 10.5281/zenodo.1069417), published under the MIT license.