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

dataset

posted on 2019-12-02, 12:29 authored by Alexander 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

Funding

In silico design of efficient materials for next generation batteries. Grant number: 10096

EC Horizon 2020, FET-OPEN project LiRichFCC. Grant no. 711792

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Keywords

Anionic Redox DFT Calculations Structure relaxations Density Functional Theory Energy Generation, Conversion and Storage Engineering Condensed Matter Modelling and Density Functional Theory

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CC BY 4.0

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