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Reducing possible combinations of Wyckoff positions for zeolite structure prediction

Zeolites are an important class of tetrahedrally coordinated inorganic materials that have been widely used in many chemical industries as catalysts, adsorbents, and ion-exchangers. To date, over 200 types of zeolite frameworks have been discovered. Predicting not-yet-discovered zeolite frameworks is of grea Methods and applications of crystal structure prediction

Authors:   Jiaze Wang; Yuzhi Xuan; Yue Ming; Yi Li
Journal:   Faraday Discussions
DOI:   10.1039/C8FD00040A
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