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

<p>This dataset contains the input and output files&nbsp;from the calculation of&nbsp;the atomistic properties of metallic magnesium, such as bulk, surface, adsorption, and diffusion properties.</p> <p>The discussion of the results were published in the&nbsp;ChemSusChem article: &#39;First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries&#39; (<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>). A preprint of the publication is further available under: <a href="http://doi.org/10.26434/chemrxiv-2022-qz055">https://doi.org/10.26434/chemrxiv-2022-qz055</a>.</p> <p>All calculations were performed using the density function theory code&nbsp;Vienna <em>ab initio</em> simulation package (VASP).</p> <p>The dataset contains all raw data for the performed&nbsp;convergence studies and calculated&nbsp;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&nbsp;(<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>)&nbsp;are stored, is provided in the following table:</p> <table> <tbody> <tr> <td>Convergence_study</td> <td>Figure S1</td> </tr> <tr> <td>Bulk_properties</td> <td>Table S3</td> </tr> <tr> <td>Surface_properties</td> <td>Table 1, Table 2, Figure 1, Table S5</td> </tr> <tr> <td>Adsorption_properties</td> <td>Monomer: Table S6; Dimer: Table 4, Table 5, Table 6; Islands: Figure S5, Table S9</td> </tr> <tr> <td>Diffusion_properties</td> <td>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, &nbsp;Figure S4, Figure S7, Figure S9</td> </tr> </tbody> </table> <p>&nbsp;</p>