mp-12309-2/Cs2NaAl3F12/harm

Harmonic properties

../../_images/fig_bandos_pr15600.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20010.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15599.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215195.png

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

Summary

../../_images/fig_times25765.png

(a) Computation time