Phonon calculations and measurements dataset for use with the Euphonic program

A dataset of ab initio phonon calculation input and output files for the CASTEP, VASP and PHONOPY codes, together with inelastic neutron scattering measurements from the MERLIN and MARI spectrometers at the ISIS Neutron and Muon Source.

The dataset comprises data on five materials (Aluminium, La2Zr2O7, Niobium, Quartz and Silicon) as shown in the publication "Euphonic: inelastic neutron scattering simulations from force constants and visualisation tools for phonon properties" by R. Fair et al., and is organised into folders for each material. There are also accompanying python and matlab scripts for handling the datafiles.

The main zip file, euphonic_data.zip, contains DFT output files (*.castep_bin, and phonopy.yaml) which can be used with the Euphonic python program ( https://euphonic.readthedocs.io/ ) which has been developed to efficiently calculate phonon bandstructures and inelastic neutron spectra. It also contains INS measured powder datafiles for Aluminium and Silicon and scripts using the Mantid program to read and plot these data. Scripts for handling the measured single-crystal INS data on Quartz and the small subset of the data shown in the publication are included in euphonic_data.zip but the full datafiles are in a separate archive, quartz_raw_data.zip.