mp-14150-2/Ca4Al6SO16/harm

Equation of state

../../_images/fig_bm7350.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14709.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19079.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14709.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214327.png

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

Summary

../../_images/fig_times24447.png

(a) Computation time