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note
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Visual inspection shows that the parent structure of 123A retained much of the crystallinity after initial surface relaxation (see section II.B). The crystallinity disappeared in the course of the MD+HNI optimization.
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note
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The n = 48 sandwich structure was subjected to H-structure optimization to eliminate neighboring dangling H; we may not have found a lowest energy structure of this type, but significant additional energy gain due to H-bond optimization appears unlikely.
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