mp-581225-2/KLiNd2Mo4O16/harm

Equation of state

../../_images/fig_bm3621.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6763.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9720.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6763.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26550.png

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

Summary

../../_images/fig_times12147.png

(a) Computation time