This directory contains raw data and scripts that enables to reproduce the analysis done in
"Disorder-mediated ionic conductivity in irreducible solid electrolytes"
Victor Landgraf, Mengfu Tu, Wenxuan Zhao, Anastasia K. Lavrinenko ,Zhu Cheng, Jef Canals, Joris de Leeuw, Swapna Ganapathy, Alexandros Vasileiadis , Marnix Wagemaker*, Theodosios Famprikis*
The analysis requires the gemdat package. The versions of the python packages used are summarized
in the "" file.
Some of the files may require the general_AF_structure_analysis.py script attached here.
Besides this this directory contains:
Analysis_of_jump_correlations - python scripts related to Supplementary Note 5 - Correlation of ion hops in disordered-Li9S3N
Bottleneck_analysis - python scripts related to calculations of the bottleneck sizes and average jump-Ea as presented in Figure 5 of the manuscript
Cell_cycling - electrochemical cycling data demonstrating the applicability of LSN electrolytes as presented in Figure 8 of the manuscript
Chgcars - average lithium probability density at the tetrahedral and octahedral sites of antifluorite extracted from AIMD
Figures_for_publication - the figures presented in the manuscript in vector (.ai) and pixel (.tif) format
gemdat_package - the version of the gemdat python package used for the analysis
Jump_analysis - the python scripts used to analyze AIMD trajectories and obtain jump-activation energies and a structured jump library
Neutron_xray_diffraction - neutron and x-ray diffractogram files along with associated GSAS refinement files
Percolation_analysis - python scripts use to perform percolation analysis based on a jump library obtainable from .//Jump_analysis
VASP_files - VASP input files used to perform AIMD
XPS - x-ray photoelectron spectroscopy spectra presented in the Supplementary Note 10 - Chemical and Electrochemical Characterization of Li2+xS1-xNx
Licenses:
-Analysis scripts are distributed with the Apache-2.0 license
-Data are distributed with the CC-BY-NC-4.0 license
%I 4TU.ResearchData