Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

Zhu, Q.; Oganov, A.R.; Glass, C.W.; Stokes, H.T.

doi:10.1107/S0108768112017466

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 5
Structures of methane: (a) illustration of possible sites around the icosahedra, (b) 21-molecule rhombohedral methane, with F1, F2, F3, F4 sites occupied; (c) view of the icosahedron packing in the rhombohedral methane (space group: $[R\bar 3]$ ). Two C sublattices are marked by different colors in a 21-molecule cell (non-icosahedral, green; icosahedral, grey).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 68| Part 3| May 2012| Pages 215-226

doi:10.1107/S0108768112017466

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