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 12
Crystal structures of boron. (a) α-B₁₂; (b) γ-B₂₈; (c) novel metastable B₅₂ phase, space group Pnn2, a = 8.868, b = 8.777, c = 5.000 Å. B1(0.5777,0.7728,0), B2(0.9187,0.7321,0.3222), B3(0.7464,0.7488,0.4978), B4(0.5902,0.6690,0.3087), B5(0.6243,0.8678,0.3055), B6(0.8209,0.9090,0.3202), B7(0.8698,0.6288,0.0229), B8(0.7835,0.5798,0.3273), B9(0.6684,0.5795,0.0182), B10(0.7190,0.9189,0.0056), B11(0.8991,0.8309,0.0115), B12(0.7461,0.7461,0.8302), B13(0,0,0.7529), B14(0,0.5,0.9161).

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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