mp-22947-2/K2ReCl6/harm

Equation of state

../../_images/fig_bm6571.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13148.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17538.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13148.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212807.png

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

Summary

../../_images/fig_times22211.png

(a) Computation time