mp-22991-2/CsVI3/harm

Equation of state

../../_images/fig_bm6590.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13176.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17574.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13176.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212834.png

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

Summary

../../_images/fig_times22254.png

(a) Computation time