mp-23333-2/Hg3Cl4O/harm

Equation of state

../../_images/fig_bm6492.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13004.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17385.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13004.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212685.png

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

Summary

../../_images/fig_times21983.png

(a) Computation time