mp-504422/H7NO6/harm

Harmonic properties

../../_images/fig_bandos_pr9795.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13666.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9795.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29551.png

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

Summary

../../_images/fig_times17016.png

(a) Computation time