mp-28345/Zr6CI12/harm

Harmonic properties

../../_images/fig_bandos_pr11810.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15825.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11810.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211521.png

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

Summary

../../_images/fig_times20044.png

(a) Computation time