Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes

This directory contains raw data and scripts that enables to reproduce the analysis done in <br>"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*<br><br>The analysis requires the gemdat package. Some of the files may require the general_AF_structure_analysis.py script attached here. <br><br>Besides this this directory contains: <br>Analysis_of_jump_correlations - python scripts related to Supplementary Note 5 - Correlation of ion hops in disordered-Li9S3N<br>Bottleneck_analysis - python scripts related to calculations of the bottleneck sizes and average jump-Ea as presented in Figure 5 of the manuscript<br>Cell_cycling - electrochemical cycling data demonstrating the applicability of LSN electrolytes as presented in Figure 8 of the manuscript<br>EIS_Data_collection - impedance spectra collected for the Li2+xS1-xNx synthesized samples<br>gemdat_package - the version of the gemdat python package used for the analysis<br>Jump_analysis - the python scripts used to analyze AIMD trajectories and obtain jump-activation energies and a structured jump library<br>Neutron_xray_diffraction - neutron and x-ray diffractogram files along with associated GSAS refinement files<br>Percolation_analysis - python scripts use to perform percolation analysis based on a jump library obtainable from .//Jump_analysis<br>VASP_files - VASP input files used to perform AIMD and example .xml output files<br>Visualisation - example of lithium density for an AIMD run on disordered-Li9S3N<br>XPS - x-ray photoelectron spectroscopy spectra presented in the Supplementary Note 11 - Chemical and Electrochemical Characterization of Li2+xS1-xNx<br>X-ray_data_collection - x-ray diffractograms of Li2+xS1-xNx synthesized samples<br>Licenses:-Analysis scripts are distributed with the Apache-2.0 license-Data are distributed with the CC-BY-NC-4.0 license

本目录包含原始数据与配套脚本，可复现发表于论文《无序介导的不可还原固体电解质离子传导性》（作者：Victor Landgraf、Mengfu Tu、Wenxuan Zhao、Anastasia K. Lavrinenko、Zhu Cheng、Jef Canals、Joris de Leeuw、Swapna Ganapathy、Alexandros Vasileiadis、Marnix Wagemaker*、Theodosios Famprikis*）中的相关分析工作。

本分析需依赖gemdat包（gemdat package），部分文件需使用本文附带的general_AF_structure_analysis.py脚本。

本目录还包含以下内容：
- `Analysis_of_jump_correlations`：对应补充说明5——无序相Li9S3N中离子跳跃相关性分析的Python脚本
- `Bottleneck_analysis`：对应论文图5中呈现的瓶颈尺寸与平均跳跃活化能计算相关的Python脚本
- `Cell_cycling`：展示LSN电解质应用潜力的电化学循环数据，对应论文图8内容
- `EIS_Data_collection`：针对合成的Li2+xS1-xNx样品收集的电化学阻抗谱数据
- `gemdat_package`：本分析所用版本的gemdat Python包
- `Jump_analysis`：用于分析从头算分子动力学（AIMD）轨迹、获取跳跃活化能与结构化跳跃库的Python脚本
- `Neutron_xray_diffraction`：中子与X射线衍射图谱文件，以及配套的GSAS（General Structure Analysis System）精修文件
- `Percolation_analysis`：基于./Jump_analysis目录下可获取的跳跃库开展渗流分析的Python脚本
- `VASP_files`：用于执行AIMD计算的VASP输入文件，以及示例.xml输出文件
- `Visualisation`：针对无序相Li9S3N的AIMD运行结果的锂密度可视化示例文件
- `XPS`：对应补充说明11——Li2+xS1-xNx的化学与电化学表征的X射线光电子能谱（X-ray photoelectron spectroscopy）数据
- `X-ray_data_collection`：合成的Li2+xS1-xNx样品的X射线衍射图谱数据

许可证说明：
- 分析脚本采用Apache-2.0许可证分发
- 数据集采用CC-BY-NC-4.0许可证分发