mp-558244-2/AsI2F6/harm

Equation of state

../../_images/fig_bm4105.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7982.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11221.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7982.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27744.png

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

Summary

../../_images/fig_times14073.png

(a) Computation time