mp-27640-2/CdI2O6/harm

Equation of state

../../_images/fig_bm5974.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12171.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16280.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12171.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211871.png

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

Summary

../../_images/fig_times20621.png

(a) Computation time