Data for "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds"
datasetposted on 02.12.2019, 12:29 by Alexander Sougaard TygesenAlexander Sougaard Tygesen
Data for the paper "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds". DOI: 10.26434/chemrxiv.10272647.
Initial structure set (initial.db) and the corresponding relaxed structures (results.db).
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).
The files are in an ASE database format.
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:
ase db results.db -c ++ -L 0
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.
The ASE software can be found at https://wiki.fysik.dtu.dk/ase/
For more information on the ASE database format, see https://wiki.fysik.dtu.dk/ase/ase/db/db.html