mp-16001/Rb5Ti6AgSe27/harm

Harmonic properties

../../_images/fig_bandos_pr14371.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18746.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14371.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213996.png

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

Summary

../../_images/fig_times23964.png

(a) Computation time