mp-29116-2/Ta3SeI7/harm

Equation of state

../../_images/fig_bm5568.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11403.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15388.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11403.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211119.png

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

Summary

../../_images/fig_times19444.png

(a) Computation time