mp-42175/Ca2AlH10ClO8/harm

Harmonic properties

../../_images/fig_bandos_pr10209.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14145.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10209.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29960.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times17665.png

(a) Computation time