mp-28501-2/K2Nb3Cl9/harm

Equation of state

../../_images/fig_bm5623.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11506.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15517.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11506.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211221.png

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

Summary

../../_images/fig_times19612.png

(a) Computation time