mp-773906/KNaZrSi3H4O11/harm

Harmonic properties

../../_images/fig_bandos_pr2379.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2768.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2379.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22200.png

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

Summary

../../_images/fig_times3905.png

(a) Computation time