mp-21713-2/K2In3CuSe6/harm

Equation of state

../../_images/fig_bm6671.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13352.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17715.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13352.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212992.png

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

Summary

../../_images/fig_times22499.png

(a) Computation time