mp-24608-2/K2AlH2OF5/harm

Harmonic properties

../../_images/fig_bandos_pr12452.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16752.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12452.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212151.png

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

Summary

../../_images/fig_times21163.png

(a) Computation time