mp-626046/H7NO6/harm

Harmonic properties

../../_images/fig_bandos_pr5739.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8259.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5739.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25535.png

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

Summary

../../_images/fig_times10374.png

(a) Computation time