mp-24534-2/CaH4SeO6/harm

Equation of state

../../_images/fig_bm6165.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12439.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16726.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12439.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212138.png

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

Summary

../../_images/fig_times21134.png

(a) Computation time