mp-22102/Na3IrN6O12/harm

Harmonic properties

../../_images/fig_bandos_pr13020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17401.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13020.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212700.png

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

Summary

../../_images/fig_times22005.png

(a) Computation time