mp-23781-2/Rb3HS2O8/harm

Equation of state

../../_images/fig_bm6205.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12496.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16812.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12496.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212195.png

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

Summary

../../_images/fig_times21239.png

(a) Computation time