mp-561454-2/KAuS2O8/harm

Equation of state

../../_images/fig_bm3898.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7400.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10421.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7400.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27164.png

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

Summary

../../_images/fig_times13112.png

(a) Computation time