mp-862605/Rb4Zr6CCl18/harm

Harmonic properties

../../_images/fig_bandos_pr1779.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1800.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1779.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21609.png

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

Summary

../../_images/fig_times2722.png

(a) Computation time