mp-849786-2/ZnP2H15C4NO8/harm

Equation of state

../../_images/fig_bm657.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1707.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1687.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1707.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21540.png

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

Summary

../../_images/fig_times2590.png

(a) Computation time