mp-18562-2/Na2Si2Se5/harm

Equation of state

../../_images/fig_bm6769.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13547.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17907.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13547.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213175.png

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

Summary

../../_images/fig_times22788.png

(a) Computation time