mp-24075-2/HoH3O3/harm

Equation of state

../../_images/fig_bm6292.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12622.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16996.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12622.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212320.png

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

Summary

../../_images/fig_times21450.png

(a) Computation time