mp-16001-2/Rb5Ti6AgSe27/harm

Equation of state

../../_images/fig_bm7187.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14372.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18747.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14372.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213997.png

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

Summary

../../_images/fig_times23965.png

(a) Computation time