mp-758253/CaH12I2O12/harm

Harmonic properties

../../_images/fig_bandos_pr3239.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4282.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3239.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23058.png

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

Summary

../../_images/fig_times5610.png

(a) Computation time