mp-14889/K9Fe2S7/harm

Equation of state

../../_images/fig_bm7276.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14547.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18901.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14547.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214166.png

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

Summary

../../_images/fig_times24208.png

(a) Computation time