Research data supporting "Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li14SiP6"
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Description
This dataset contains additional computational data associated with the publication by Strangmüller, Eickhoff et al. (10.1021/jacs.9b05301). Structural data are provided in XYZ format for (i) the initial, discrete structural model and (ii) the molecular-dynamics trajectory at around 1,023 K.
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Coordinate files are provided in XYZ format - they can be viewed and processed with various software packages, including freely available ones.
Keywords
density functional theory, molecular dynamics
