Data for "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds"

Data for the paper "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds". DOI: 10.26434/chemrxiv.10272647.<br>Initial structure set (initial.db) and the corresponding relaxed structures (results.db).<br>As mentioned in the paper, all results have been obtained using the VASP code, and the data is managed through the Atomic Simulation Environment (ASE).<br>The files are in an ASE database format.<br>The database can be inspected by using the ASE command-line interface (CLI), or through a python interface.An example of the CLI, which shows all of the available data in the database:<br>ase db results.db -c ++ -L 0 <br>Note, that the Bader charges are stored in the `data` keyword, which is not shown by default, but can be accesses through the Python scripting API.<br>The ASE software can be found at https://wiki.fysik.dtu.dk/ase/<br>For more information on the ASE database format, see https://wiki.fysik.dtu.dk/ase/ase/db/db.html