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 10
Butane-1,4-diammonium dibromide polymorph found by USPEX (space group: P2₁/c, Z = 2). (a) Representation of the network, with a view from the a axis; (b) Br⁻ coordination environment, with a view from the b axis. For clarity, H atoms are not shown in (b). The C₄H₁₄N₂²⁺ molecular ion has six flexible angles, and the unit cell of the stable polymorph contains 44 atoms.

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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