mp-989590-2/Ca6Sn2NF/harm

Equation of state

../../_images/fig_bm307.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr841.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos747.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo841.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2738.png

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

Summary

../../_images/fig_times1246.png

(a) Computation time