mp-738726/ZrH16C5N2O3F4/harm

Harmonic properties

../../_images/fig_bandos_pr4116.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5563.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4116.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23929.png

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

Summary

../../_images/fig_times7180.png

(a) Computation time