First-Principles Calculation Dataset Supporting the Study "Unified Mechanism of Body-Centered-Cubic Phase Stability in Compressed Solids"

This dataset contains input files and numerical data supporting the results of the paper: "Unified Mechanism of Body-Centered-Cubic Phase Stability in Compressed Solids" The archive is organized into two main directories: Main_text/: Contains input and output files used to generate Figure 2, which shows the total and partial density of states (DOS) of bcc Ti at various pressures, calculated using WIEN2k. A description is provided in Main_text/readme.txt. SM_data/: Contains structure search results for As, Sb, and Ti under high pressures using Quantum ESPRESSO, as well as phonon calculation inputs for Ti used in the Supplemental Material figures. A full description of file contents and organization is provided in SM_data/Supplemental_Material_Description.txt. Output log files (.out) are excluded to reduce the total size, but can be provided upon reasonable request. This dataset is intended to ensure reproducibility of all relevant figures and results presented in the manuscript and Supplemental Material.本数据集包含支撑论文《压缩固体中体心立方相稳定性的统一机制》（Unified Mechanism of Body-Centered-Cubic Phase Stability in Compressed Solids）研究结果的输入文件与数值数据。 该归档包分为两个主要目录： Main_text/：包含用于生成图2的输入与输出文件，该图展示了不同压力下体心立方（Body-Centered-Cubic, bcc）钛的总态密度与分态密度（Density of States, DOS），计算采用WIEN2k软件。相关说明详见Main_text/readme.txt。 SM_data/：包含采用Quantum ESPRESSO软件开展的砷（As）、锑（Sb）与钛在高压下的结构搜索结果，以及论文补充材料配图所用的钛声子计算输入文件。文件内容与组织结构的完整说明详见SM_data/Supplemental_Material_Description.txt。 为缩减总文件体积，已排除输出日志文件（.out格式），如有合理需求可另行提供。 本数据集旨在确保论文及补充材料中所有相关图表与结果的可复现性。