mp-677080-2/K6Ba3Ta12Si8O52/harm

Harmonic properties

../../_images/fig_bandos_pr5093.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7211.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5093.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24898.png

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

Summary

../../_images/fig_times9114.png

(a) Computation time