mp-777563/Ta2H15N6Cl7/harm

Harmonic properties

../../_images/fig_bandos_pr2137.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2176.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2137.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21958.png

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

Summary

../../_images/fig_times3273.png

(a) Computation time