mp-729934/PtC4N2Cl6/harm

Equation of state

../../_images/fig_bm1978.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4033.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5381.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4033.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23846.png

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

Summary

../../_images/fig_times6992.png

(a) Computation time