DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
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下载链接：
https://researchdata.bath.ac.uk/id/eprint/438
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资源简介：
This dataset contains inputs and outputs for the VASP calculations described in the manuscript "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4", and scripts for extracting the appropriate resulting data into .csv files, for further analysis.
For more information see: C. O’Rourke and B. J. Morgan, "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
The repository consists of
1. Input and output files for a series of VASP calculations.
2. A series of Python command-line scripts for extracting relevant data from these DFT calculations, and collating them in .csv files.
提供机构：
University of Bath
创建时间：
2018-03-07
