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crystIT : complexity and configurational entropy of crystal structures via information theory
Author(s) -
Kaußler Clemens,
Kieslich Gregor
Publication year - 2021
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576720016386
Subject(s) - information theory , crystal structure , computer science , python (programming language) , entropy (arrow of time) , crystal (programming language) , theoretical computer science , theoretical physics , statistical physics , mathematics , physics , crystallography , chemistry , quantum mechanics , statistics , programming language
The information content of a crystal structure as conceived by information theory has recently proved an intriguing approach to calculate the complexity of a crystal structure within a consistent concept. Given the relatively young nature of the field, theory development is still at the core of ongoing research efforts. This work provides an update to the current theory, enabling the complexity analysis of crystal structures with partial occupancies as frequently found in disordered systems. To encourage wider application and further theory development, the updated formulas are incorporated into crystIT (crystal structure and information theory), an open‐source Python‐based program that allows for calculating various complexity measures of crystal structures based on a standardized *.cif file.