mp-699390/Pr4Si4N7ClO3/harm

Equation of state

../../_images/fig_bm2362.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4760.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6620.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4760.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24571.png

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

Summary

../../_images/fig_times8436.png

(a) Computation time