mp-27391/Na5Zr2F13/harm

Harmonic properties

../../_images/fig_bandos_pr12072.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16148.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12072.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211774.png

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

Summary

../../_images/fig_times20457.png

(a) Computation time