mp-28095-2/Au2Se2O7/harm

Equation of state

../../_images/fig_bm5700.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11689.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15686.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11689.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211400.png

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

Summary

../../_images/fig_times19873.png

(a) Computation time