mp-23664/YH3C3O6/harm

Equation of state

../../_images/fig_bm6383.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12788.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17177.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12788.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212484.png

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

Summary

../../_images/fig_times21689.png

(a) Computation time