mp-697253/SiH12C2N6F6/harm

Harmonic properties

../../_images/fig_bandos_pr4680.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6487.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4680.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24491.png

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

Summary

../../_images/fig_times8286.png

(a) Computation time