mp-27851/Hg3Se2Cl2/harm

Equation of state

../../_images/fig_bm5827.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11933.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15977.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11933.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211638.png

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

Summary

../../_images/fig_times20241.png

(a) Computation time