Validation of a search technique for crystal structure prediction of
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III 1 1 III 1 III 1 III III 1 2 2 1 II III 2 2 2 II II 2 II 1 II 1 2 III III IV II 3 II 2 4 5 1 1 II 6 7 2 2 1 2 III III 2 5 II IV IV 7 8
10b 3b 1a 4c 10a 1e
120 90 68 90 74 96
-34 160 -150 160 -150 140
12.55 13.07 11.18 19.27 14.36 16.24
-103.66 -104.17 -102.27 -110.36 -105.40 -107.14
-91.11 -91.10 -91.09 -91.09 -91.05 -90.91
182.41 178.54 179.02 173.86 176.48 175.01
C2/c P21/c P21/c P-1 P-1 P21/c
Crystal structures in the lowest 5kJmol-1 of Etot; the six structures in bold were suggested (in the order they appear here) as predictions of form IV.
