sitator.descriptors package

Module contents

class sitator.descriptors.ConfigurationalEntropy(acceptable_overshoot=0.0)

Bases: object

Compute the S~ (S tilde) configurational entropy.

If the SiteTrajectory lacks type information, the summation is taken over the sites rather than the site types.

Reference:

Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo-Borate Solid Electrolytes

Kyoung E. Kweon, Joel B. Varley, Patrick Shea, Nicole Adelstein, Prateek Mehta, Tae Wook Heo, Terrence J. Udovic, Vitalie Stavila, and Brandon C. Wood

Chemistry of Materials 2017 29 (21), 9142-9153 DOI: 10.1021/acs.chemmater.7b02902

compute(st)

s_tilde(p2, n_occupied_sites, n_sites_of_type)