mp-23837-2/NdH3C3O6/harm

Equation of state

../../_images/fig_bm6220.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12513.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16842.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12513.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212212.png

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

Summary

../../_images/fig_times21275.png

(a) Computation time