mp-643060/ZnH4Br2O2/harm

Equation of state

../../_images/fig_bm2663.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5466.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7867.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5466.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25271.png

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

Summary

../../_images/fig_times9891.png

(a) Computation time