mp-27996-2/H2SeO3/harm

Equation of state

../../_images/fig_bm5859.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11994.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16049.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11994.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211697.png

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

Summary

../../_images/fig_times20335.png

(a) Computation time