mp-7331/Cs2MgFeC6N6/harm

Harmonic properties

../../_images/fig_bandos_pr4513.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6343.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4513.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24325.png

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

Summary

../../_images/fig_times8052.png

(a) Computation time