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 i
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.
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Files are hosted on the source repository. Click download to access the full dataset.