mp-23882-2/Ca3Al2H12O12/harm

Harmonic properties

../../_images/fig_bandos_pr12532.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16865.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12532.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212230.png

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

Summary

../../_images/fig_times21305.png

(a) Computation time