mp-28251-2/Ta2Zn3O8/harm

Equation of state

../../_images/fig_bm5744.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11772.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15784.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11772.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211483.png

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

Summary

../../_images/fig_times19985.png

(a) Computation time