mp-23963-2/HIO3/harm

Equation of state

../../_images/fig_bm6261.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12581.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16926.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12581.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212279.png

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

Summary

../../_images/fig_times21376.png

(a) Computation time