HYBRID TOPOLOGY-BASED COMPUTATIONAL APPROACH FOR CRYSTAL STRUCTURE PREDICTION V.A. Saleev1,2, I. A. Baburin3, D. M. Proserpio1,4and A. V. Shipilova 1 1,2 Samara Center for Theoretical Materials Science (SCTMS), Samara State University, Samara, Russia, 2 Samara State Aerospace University, Samara, Russia 3 T U D, D, G, 4 U S , , I, We propose a theoretical approach for the computational design of new crystal structures. ... The crystal structure can be described as an infinite periodic graph (a net). ...
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