mp-554570/H10C3NClO4/harm

Harmonic properties

../../_images/fig_bandos_pr9026.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12726.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9026.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28788.png

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

Summary

../../_images/fig_times15806.png

(a) Computation time