mp-24534/CaH4SeO6/harm

Harmonic properties

../../_images/fig_bandos_pr12438.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16725.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12438.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212137.png

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

Summary

../../_images/fig_times21133.png

(a) Computation time