mp-1192835/ZrH6O2F6/harm

Harmonic properties

../../_images/fig_bandos_pr15815.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20204.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15814.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215410.png

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

Summary

../../_images/fig_times26054.png

(a) Computation time