mp-24461-2/H12OsN5Cl3O/harm

Equation of state

../../_images/fig_bm6155.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12423.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16702.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12423.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212122.png

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

Summary

../../_images/fig_times21108.png

(a) Computation time