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        <r:String xml:lang="sv">Data för: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy</r:String>
        <r:String xml:lang="en">Data for: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy</r:String>
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          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
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      <r:Content xml:lang="sv">Denna datamängd innehåller in- och utdatafiler från DFT-paketet Vienna Ab initio Simulation Package (VASP) som användes för att generera resultaten i den relaterade artikeln.
Flera superceller och beräkningsinställningar används för att beskriva olika grader av elektronlokalisering i BaTiO3−2xHx. Specifikt omfattar beräkningarna: celloptimering, beräkningar av täthetstillstånd och bandstruktur samt beräkningar med nudged-elastic band-metoden. Resultaten, som diskuteras i artikeln, bidrar till en bättre förståelse av den lokaliserade elektronens inverkan på hydridjoners ledningsmekanism i materialet.</r:Content>
      <r:Content xml:lang="en">This dataset contains input and output files of the DFT package Vienna Ab initio Simulation Package (VASP) used to generate the results of the related article.
Several supercells and calculation settings are used with the aim to describe different degrees of electron localization in BaTiO3−2xHx. Specifically, the calculations consist of: cell optimization, density of states and band structure calculations, and nudged-elastic band calculations. The results, as discussed in the article, help to understand the impact of localized electron on hydride-ion conduction mechanism of the material.</r:Content>
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