cif files and VASP files for Li6PS5X crystals and a set of isovalent analogs

This dataset is meant as supplementary material to the research paper titled "The Devil in the Details: Lessons from Li6PS5X for Robust High-Throughput Workflows" authored by Asif Iqbal Bhatti, Sandeep Kumar, Catharina Jaeken, Michael Sluydts, Danny E.P. Vanpoucke and Stefaan Cottenier. At the time of writing this description, the manuscript is under peer review (publication info will be added here once published). 

The data set contains cif files as well as VASP input and output for all crystals that are being discussed in this paper.