%0 Generic %A Landgraf, Victor %A Wagemaker, Marnix %A Famprikis, Theodosios %D 2024 %T Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes %U %R 10.4121/f3632023-c54e-4c95-848b-3e4db819bbf7.v1 %K solid electrolytes %K disorder %K solid-state batteries %K lithium metal %K ionic conductivity %K percolation %X <p>This directory contains raw data and scripts that enables to reproduce the analysis done in </p><p><br></p><p>"Disorder-mediated ionic conductivity in irreducible solid electrolytes" </p><p>Victor Landgraf, Mengfu Tu, Wenxuan Zhao, Anastasia K. Lavrinenko ,Zhu Cheng, Jef Canals, Joris de Leeuw, Swapna Ganapathy, Alexandros Vasileiadis , Marnix Wagemaker*, Theodosios Famprikis*</p><p><br></p><p><br></p><p>The analysis requires the gemdat package. The versions of the python packages used are summarized</p><p>in the "" file. </p><p><br></p><p>Some of the files may require the general_AF_structure_analysis.py script attached here. </p><p><br></p><p><br></p><p>Besides this this directory contains: </p><p><br></p><p>Analysis_of_jump_correlations - python scripts related to Supplementary Note 5 - Correlation of ion hops in disordered-Li9S3N</p><p><br></p><p>Bottleneck_analysis - python scripts related to calculations of the bottleneck sizes and average jump-Ea as presented in Figure 5 of the manuscript</p><p><br></p><p>Cell_cycling - electrochemical cycling data demonstrating the applicability of LSN electrolytes as presented in Figure 8 of the manuscript</p><p><br></p><p>Chgcars - average lithium probability density at the tetrahedral and octahedral sites of antifluorite extracted from AIMD</p><p><br></p><p>Figures_for_publication - the figures presented in the manuscript in vector (.ai) and pixel (.tif) format</p><p><br></p><p>gemdat_package - the version of the gemdat python package used for the analysis</p><p><br></p><p>Jump_analysis - the python scripts used to analyze AIMD trajectories and obtain jump-activation energies and a structured jump library</p><p><br></p><p>Neutron_xray_diffraction - neutron and x-ray diffractogram files along with associated GSAS refinement files</p><p><br></p><p>Percolation_analysis - python scripts use to perform percolation analysis based on a jump library obtainable from .//Jump_analysis</p><p><br></p><p>VASP_files - VASP input files used to perform AIMD</p><p><br></p><p>XPS - x-ray photoelectron spectroscopy spectra presented in the Supplementary Note 10 - Chemical and Electrochemical Characterization of Li2+xS1-xNx</p><p><br></p><p>Licenses:</p><p>-Analysis scripts are distributed with the Apache-2.0 license</p><p>-Data are distributed with the CC-BY-NC-4.0 license</p> %I 4TU.ResearchData