sitator.descriptors package¶
Module contents¶
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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
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compute
(st)¶
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s_tilde
(p2, n_occupied_sites, n_sites_of_type)¶