mp-534793/KCa5Mg5AlSi12O36/harm

Harmonic properties

../../_images/fig_bandos_pr9674.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13528.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9674.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29435.png

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

Summary

../../_images/fig_times16825.png

(a) Computation time