mp-622613-2/Rb2FeC5N6O/harm

Equation of state

../../_images/fig_bm2970.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5831.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8499.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5831.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25627.png

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

Summary

../../_images/fig_times10622.png

(a) Computation time