mp-27656-2/Zn2P3S9/harm

Equation of state

../../_images/fig_bm5978.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12176.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16289.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12176.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211876.png

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

Summary

../../_images/fig_times20630.png

(a) Computation time