Lithium argyrodites Li6PS5X (X=Cl, Br) have been demonstrated as promising solid-state electrolytes (SSEs) for next-generation batteries owing to their high ionic conductivity. Yet, the key atomistic
The response of crystal structure to external stimuli provides potential applications in the areas of detection, diagnosis, and repair. In this work, we fabricate two allotropic organic cocrystals, wi
This dataset contains the raw data for all figures in the study “Making a Case for Femto-Phono-Magnetism with FePt”, along with input files used for the calculations.
The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear...