mp-706621-2/KB5H8O12/harm

Harmonic properties

../../_images/fig_bandos_pr4462.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6279.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4462.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24275.png

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

Summary

../../_images/fig_times7968.png

(a) Computation time