mp-730691/CaU2Si2H12O17/harm

Harmonic properties

../../_images/fig_bandos_pr4043.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5401.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4043.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23856.png

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

Summary

../../_images/fig_times7012.png

(a) Computation time