mp-569921/Nb3H12C4NCl9/harm

Harmonic properties

../../_images/fig_bandos_pr7073.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10048.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7073.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26849.png

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

Summary

../../_images/fig_times12621.png

(a) Computation time