Supporting data for "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries"

This dataset contains supporting data for the Ph.D. thesis "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries".The dataset includes 135 source data files organized in a hierarchical directory structure, primarily consisting of:Electronic structure data (Chapter 3):Band structure data for Li, LiPON, and LiCoO2 materialsElectrostatic potential calculations for bulk and slab modelsLocal density of states (LDOS) Various visualization scripts for band structures and electronic propertiesReactive molecular dynamics simulations (Chapter 4):Diffusion and transport propertiesCharge distribution data for various materialsPotential energy surfacesMechanical properties (bulk modulus)Solid-electrolyte interphase (SEI) formation studiesComputational performance benchmarks

本数据集为博士学位论文《用于固态电池建模的电子结构与反应分子动力学模拟》提供支撑数据。本数据集包含135个源数据文件，采用层级目录结构进行组织，主要涵盖以下内容：
一、电子结构数据（第三章）：
1. 锂（Li）、锂磷氧氮（LiPON）以及钴酸锂（LiCoO₂）的能带结构数据
2. 块体与平板模型的静电势计算结果
3. 局域态密度（Local Density of States, LDOS）
4. 用于能带结构与电子性质可视化的各类脚本文件
二、反应分子动力学模拟数据（第四章）：
1. 扩散与输运性质数据
2. 多种材料的电荷分布数据
3. 势能面数据
4. 力学性质（体积模量）
5. 固态电解质界面（Solid-electrolyte interphase, SEI）形成研究相关数据
6. 计算性能基准测试结果