mp-759764-2/WO2F2/harm

Equation of state

../../_images/fig_bm1373.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3089.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4003.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3089.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22909.png

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

Summary

../../_images/fig_times5310.png

(a) Computation time