Processed datasets for figures in the phonon transport study of La2Zr2O7 and its defect structures

This repository contains the processed datasets used to generate the figures in the study of phonon transport in La₂Zr₂O₇ and its defect structures. The files include phonon lifetimes, participation ratio data, mode classification results (propagons, diffusons, and locons), thermal conductivity data obtained from EMD simulations, and defect formation energies. All datasets have been pre-processed specifically for plotting and do not include raw DFT or MLIP training data.These files are provided to ensure full reproducibility of the figures presented in the manuscript and to facilitate further analysis of defect-induced phonon scattering and thermal transport behavior in pyrochlore oxides.

本仓库收录了用于生成La₂Zr₂O₇及其缺陷结构声子输运研究相关图表的预处理数据集。数据集文件涵盖声子寿命、参与率（Participation Ratio）数据、模式分类结果（传播模propagons、扩散模diffusons与局域模locons）、通过平衡分子动力学（Equilibrium Molecular Dynamics, EMD）模拟获得的热导率数据，以及缺陷形成能。所有数据集均专为绘图场景预处理，未包含原始密度泛函理论（Density Functional Theory, DFT）或机器学习原子间势（Machine Learning Interatomic Potential, MLIP）训练数据。提供本数据集旨在确保论文手稿中展示的图表可完全复现，并便于后续开展焦绿石氧化物中缺陷诱导的声子散射与声子输运行为相关研究分析。