Dataset for the publication: First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries

This dataset contains the input and output files from the calculation of the atomistic properties of metallic magnesium, such as bulk, surface, adsorption, and diffusion properties.

The discussion of the results were published in the ChemSusChem article: 'First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries' (https://doi.org/10.1002/cssc.202200414). A preprint of the publication is further available under: https://doi.org/10.26434/chemrxiv-2022-qz055.

All calculations were performed using the density function theory code Vienna ab initio simulation package (VASP).

The dataset contains all raw data for the performed convergence studies and calculated bulk-, surface-, adsorption-, and diffusion properties. An overview of the folder structure of the Zip archive, more precisely in which folders the data for the respective figures or tables of the underlying publication (https://doi.org/10.1002/cssc.202200414) are stored, is provided in the following table:

Convergence_study
Figure S1

Bulk_properties
Table S3

Surface_properties
Table 1, Table 2, Figure 1, Table S5

Adsorption_properties
Monomer: Table S6; Dimer: Table 4, Table 5, Table 6; Islands: Figure S5, Table S9

Diffusion_properties
Table 3, Table 7, Table 8, Table 9, Table 10, Table 11, Table 12, Figure 13, Figure 14, Table S7, Table S8, Table S10 Table S11,  Figure S4, Figure S7, Figure S9