Hydrogen motion and structural dynamics in barium hydride (BaH2): a neutron spectroscopic study

This repository contains the theoretical results generated for the article “Hydrogen motion and structural dynamics in barium hydride (BaH₂): a neutron spectroscopic study”, submitted to Philosophical Transactions of the Royal Society A as part of the theme issue “The application of neutron scattering techniques to investigate catalytic and energy materials.” The repository includes: aimd_xl-bomd-nvt.zip — XL-NVT BOMD trajectories in native CASTEP *.md format.lt-phonons.zip — structural files in *.cif format along with source and processed phonon files for the low-temperature phase of BaH₂.ht-phonons.zip —structural files in *.cif format along with source and processed phonon files for the high-temperature phase of BaH₂.