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It is cautioned that the Si cage structures are not necessarily convex simple 3-polytopes, especially in high-energy structures. Some of them are not even convex. In spite of this, one can model well low-energy structures with convex simple 3-polytopes.
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28
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33744699950
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note
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→=(6,0,1) and (5,2,1) do not exist.
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31
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33744592989
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note
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-6 eV/atom. Only a Γpoint is sampled for Brillouin-zone integration. The atomic positions of all atoms in supercell are relaxed until the residual forces are less than ∼0.06 eV/Å. eV/k
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33
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11944256577
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note
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27 Only NCPP's are constructed for 3s and 3p states of Si.
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