This repository contains data associated with the corresponding publication. The repository is organized into the following subdirectories:
spectroscopy - Includes force data and the results of the spectroscopy analysis. This directory contains outputs such as the mode/frequency locations and animations of the vibrational modes (in .traj and .gif formats). Please note that the atomic masses, which distinguish between HB and DB cases, are embedded in the structure.traj file.
input_files - Contains example input files for Quantum Espresso calculations, including system details and parameters. These input files were generated using the ASE package.
The analysis modules used for this project are part of the VibIR-Parallel-Compute package, which is available at the following link:
https://morikawa-lab-osakau.gitlab.io/vibir-parallel-compute/intro.html