mp-601377-2/BaTe2Mo2H2O12/harm

Equation of state

../../_images/fig_bm3298.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6250.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9107.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6250.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26040.png

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

Summary

../../_images/fig_times11348.png

(a) Computation time