mp-558415-2/K3CuP2S7/harm

Equation of state

../../_images/fig_bm4120.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8016.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11274.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8016.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27778.png

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

Summary

../../_images/fig_times14133.png

(a) Computation time