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

<div>Data for the paper "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds". DOI: 10.26434/chemrxiv.10272647.</div><div><br></div>Initial structure set (initial.db) and the corresponding relaxed structures (results.db).<div><br></div><div>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).</div><div><br><div>The files are in an ASE database format.</div><div><br></div><div>The database can be inspected by using the ASE command-line interface (CLI), or through a python interface.</div><div>An example of the CLI, which shows all of the available data in the database:</div><div><br></div><div>ase db results.db -c ++ -L 0 </div><div><br></div><div>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.</div><div><br></div><div>The ASE software can be found at <a href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a></div></div><div><br></div><div>For more information on the ASE database format, see <a href="https://wiki.fysik.dtu.dk/ase/ase/db/db.html">https://wiki.fysik.dtu.dk/ase/ase/db/db.html</a></div>