Data underlying the publication: Compositional flexibility in irreducible antifluorite electrolytes for next generation battery anodes

Title of the DatasetCompositional Flexibility in Irreducible Antifluorite Electrolytes for Next Generation Battery Anodes<br>AuthorsVictor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker*, Theodosios Famprikis*<br>Contact InformationCorresponding Authors:<br>Marnix WagemakerEmail: [e-mail]: Delft University of Technology, Faculty of Applied Sciences, Delft, NetherlandsTheodosios FamprikisEmail: [e-mail]: Delft University of Technology, Faculty of Applied Sciences, Delft, Netherlands<br>1. General IntroductionThis directory contains raw data and scripts used to reproduce the analysis performed in the study titled: Compositional Flexibility in Irreducible Antifluorite Electrolytes for Next Generation Battery Anodes. The data and analysis are related to the investigation of lithium-ion conduction in antifluorite-type materials, with implications for next-generation battery anodes. The dataset is publicly available for further research purposes and to support the reproducibility of the publication.<br>2. Description of Files in this DirectoryBottleneck_size_calculations/:This folder contains a Python script (bottleneck_size_analysis.py) used to analyze bottleneck sizes in the electrolyte structures. POSCAR files for molecular dynamics (MD) simulations are also included.Format: .py, POSCAR<br>Example_Vasprun/:A sample vasprun.xml file from one of the MD simulations carried out in this study.Format: vasprun.xml<br>Jump_analysis/:This folder includes a Python script (jump_analysis.py) that analyzes the MD trajectories and extracts individual lithium ion hops. It also contains the MD trajectories in a cached format (.cache) and initial structure files (POSCAR).Format: .py, .cache, POSCAR<br>LSV/:Linear Sweep Voltammetry (LSV) data for the electrolyte samples, presented in .mpr format.Format: .mpr<br>Relative_Site_Energy_calculations/:Python scripts (relative_site_energy_analysis.py) used to analyze the jump library and calculate relative site energies based on the forward and backward jump rates for each type of jump.Format: .py<br>VASP_input_files/:Example VASP input files (INCAR, KPOINTS, POTCAR) necessary to reproduce the MD calculations reported in this study.Format: INCAR, KPOINTS, POTCAR<br>XRD_and_EIS/:This folder includes impedance spectra in .txt format and the associated temperature-dependent analysis (Arrhenius fitting in .xlsx). Diffractograms in .xrdml, .dat, and .raw formats are provided, along with Python scripts (xrd_eis_analysis.py) for generating plots used in the manuscript.Format: .txt, .xlsx, .xrdml, .dat, .raw, .py<br>3. Methodological InformationData Collection and Processing MethodsMolecular Dynamics (MD) Simulations:MD simulations were conducted using VASP (version 5.4), with the results stored in vasprun.xml and processed using Python scripts to analyze bottleneck sizes, lithium jumps, and relative site energies.<br>Experimental Data:Linear Sweep Voltammetry (LSV) and X-Ray Diffraction (XRD) data were collected using commercially available instruments, and the results were processed using Python scripts and Microsoft Excel for temperature-dependent fitting.<br>Software UsedVASP (version 5.4): Used for MD simulations.Python (version 3.10): Required to run the analysis scripts.Microsoft Excel: Used for fitting Arrhenius plots.<br>Further methodological details in the associated manuscript: https://doi.org/10.26434/chemrxiv-2024-1d7pt<br>4. Sharing and Access InformationLicensesAnalysis scripts: Licensed under the Apache-2.0 license, allowing open use, modification, and distribution of the scripts.Data files: Licensed under the CC-BY-NC-4.0 license, permitting reuse and redistribution for non-commercial purposes with proper attribution.

数据集名称：面向下一代电池负极的不可还原反萤石型电解质的组成灵活性
Authors: Victor Landgraf、Mengfu Tu、Zhu Cheng、Alexandros Vasileiadis、Marnix Wagemaker*、Theodosios Famprikis*
Contact Information
Corresponding Authors:
Marnix Wagemaker
Email: [e-mail]
Institution: 代尔夫特理工大学应用科学学院，荷兰代尔夫特
Theodosios Famprikis
Email: [e-mail]
Institution: 代尔夫特理工大学应用科学学院，荷兰代尔夫特
1. 概述
本数据集目录包含用于复现题为《面向下一代电池负极的不可还原反萤石型电解质的组成灵活性》的研究中分析流程的原始数据与脚本。本数据集围绕反萤石型材料的锂离子传导特性展开研究，其成果可为下一代电池负极的开发提供支撑。本数据集公开可用于后续科研工作，并支持该发表成果的可复现性。
2. 本目录内文件说明
Bottleneck_size_calculations/:
该文件夹包含用于分析电解质结构中瓶颈尺寸的Python脚本（bottleneck_size_analysis.py），同时收录了分子动力学（Molecular Dynamics, MD）模拟所用的POSCAR文件。文件格式：.py、POSCAR
Example_Vasprun/:
本文件夹包含本研究中某次MD模拟的示例vasprun.xml文件。文件格式：vasprun.xml
Jump_analysis/:
该文件夹包含用于分析MD轨迹、提取单个锂离子跳跃行为的Python脚本（jump_analysis.py），同时收录了缓存格式（.cache）的MD轨迹文件与初始结构文件（POSCAR）。文件格式：.py、.cache、POSCAR
LSV/:
电解质样品的线性扫描伏安法（Linear Sweep Voltammetry, LSV）数据，以.mpr格式呈现。文件格式：.mpr
Relative_Site_Energy_calculations/:
用于分析跳跃库、基于各类跳跃的正向与反向跳跃速率计算相对位点能量的Python脚本（relative_site_energy_analysis.py）。文件格式：.py
VASP_input_files/:
用于复现本研究中MD模拟所需的示例VASP输入文件（INCAR、KPOINTS、POTCAR）。文件格式：INCAR、KPOINTS、POTCAR
XRD_and_EIS/:
该文件夹包含.txt格式的阻抗谱及配套的温度依赖性分析数据（阿伦尼乌斯拟合结果存储于.xlsx文件）。同时收录了.xrdml、.dat、.raw格式的衍射图谱，以及用于生成论文配图的Python脚本（xrd_eis_analysis.py）。文件格式：.txt、.xlsx、.xrdml、.dat、.raw、.py
3. 方法学信息
3.1 数据收集与处理方法
分子动力学（Molecular Dynamics, MD）模拟：本研究使用VASP（版本5.4）开展MD模拟，模拟结果存储于vasprun.xml文件中，并通过Python脚本处理以分析瓶颈尺寸、锂离子跳跃行为与相对位点能量。
实验数据：线性扫描伏安法（LSV）与X射线衍射（X-Ray Diffraction, XRD）数据通过商用仪器采集，结果通过Python脚本与Microsoft Excel进行温度依赖性拟合处理。
3.2 所用软件
VASP（版本5.4）：用于开展MD模拟。
Python（版本3.10）：运行分析脚本所需的环境。
Microsoft Excel：用于阿伦尼乌斯曲线拟合。
更多方法学细节可参见关联论文：https://doi.org/10.26434/chemrxiv-2024-1d7pt
4. 共享与访问信息
4.1 许可协议
分析脚本：采用Apache-2.0许可证授权，允许对脚本进行开放使用、修改与分发。
数据文件：采用CC-BY-NC-4.0许可证授权，允许在标注原作者的前提下进行非商业用途的重用与再分发。