Data associated with Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching

This is the repository containins the raw research data for Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching

Because of the amount of data involved, this repository only includes analysis files and key structures.

Folder structure

• aiida_export contains the archive file exported from the AiiDA framework, which is was used for performing most of the DFT calculations (Available here: ).
• data contains tabulated data in csv format used for making some plots.
• notebooks continas notebooks associated with data analysis used in each section of the manuscript. (Certain in house codes loaded by these notebooks are not included in this repo.)
• paper_asserts contains the figures used for the manuscript as well as some structural files (VESTA).
• search_data contains the strucutres generated by the search.
• structures contains the key structure files.