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 3
Ice polymorphs at 1 atm found by USPEX. (a) Ice XI, derived from ice Ih, space group Cmc2₁, a = 4.338, b = 7.554, c = 7.094 Å, O1(0,0.6651,0.0623), O2(0.5,0.8328,−0.0622), H1(0,0.6638,0.2045), H2(0,0.5373,−0.0191), H3(0.6865,−0.2329,−0.0140); (b) tetragonal phase, derived from ice Ic, space group I4₁md, a = 4.415, c = 6.008 Å, O(0,0.5,0.0006), H(0.1839,0.5,0.1000); (c) bct-4 like ice, space group Cm, a = 4.472, b = 10.451, c = 5.744 Å, β = 111.3°, O1(0,0,0), O2(0.3691,0,0.7197), O3(0.6647,0.3192,0.3605), H1(0.7683,0,0.8871), H2(0.1317,0,0,8908), H3(0.4705, 0.2691, 0.3567), H4(0.0923,0.8787,0.2133), H5(0.3018,0.0751,0.6030).

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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