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Crystal Structure Prediction—Dawn of a New Era

✍ Scribed by Prof. Christian W. Lehmann


Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
160 KB
Volume
50
Category
Article
ISSN
0044-8249

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Fast clustering of equivalent structures
✍ Van Eijck, Bouke P.; Kroon, Jan 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB 👁 2 views

Most methods of crystal structure prediction generate many trial structures. Because these may differ in choice of unit cell, it is not always immediately obvious whether or not two such structures are equivalent. A method to answer this question is described for the case where the asymmetric unit c