mp-27937/WCl2O2/harm

Equation of state

../../_images/fig_bm5847.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11968.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16022.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11968.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211671.png

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

Summary

../../_images/fig_times20298.png

(a) Computation time