mp-559646/KCSO3F3/harm

Harmonic properties

../../_images/fig_bandos_pr7648.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10738.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7648.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27411.png

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

Summary

../../_images/fig_times13513.png

(a) Computation time