The ncmat files of clathrates are generated by Shuqi Xu on behalf of the Work Package 2 of the HighNESS project using the NCrystal internal tool NCMATComposer.
The cif files and the phonon density of states (PDOS) are provided by Marco Bernasconi and Omar Abou El Kheir from Università di Milano-Bicocca. Details can be found in the head of each ncmat file.
We firstly prepared a ncmat file for the Gamma phase of solid oxygen and then added a supplementray section "@CUSTOM_MAGSCAT" to activate the inelastic magnetic scattering physics which is implemented in the plugin: https://github.com/highness-eu/ncplugin-MagScat.
The PDOS of oxygen for different configurations of clathrates, e.g, O2-clathrate, THF/TDF+O2-clathrate，are extracted from the corresponding ncmat files.
The objective is to generate a ncmat file of clathrate whose enclathrated oxygen molecules have magnetic effects. To do so, we prepared an empty clathrate hydrate, and then combined with the paramagnetic oxygen using the "@OTHERPHASES" section.
An example is given: https://github.com/highness-eu/ncmat-clathrates/blob/main/plot_ver_do2-cla.ipynb
Remind that due to the presence of numerous atoms in large unit cell, we should add "dcutoff=0.5" in the cfg to avoid the cracking of NCrystal.