mp-571414/KNaB2H8/harm

Harmonic properties

../../_images/fig_bandos_pr6650.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6650.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc26440.png

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

Summary

../../_images/fig_times11918.png

(a) Computation time