mp-15900/Sr3Sc2Cu2S2O5/harm

Equation of state

../../_images/fig_bm7183.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14356.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18737.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14356.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213981.png

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

Summary

../../_images/fig_times23948.png

(a) Computation time