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.