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9
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0001672780
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Nelmes, R.J.1
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10
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0001014778
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M. I. McMahon, T. Bovornratanaraks, D. R. Allan, S. A. Belmonte, and R. J. Nelmes, Phys. Rev. B 61, 3135 (2000).
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12
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13
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33646654810
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note
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This octagon is equilateral when x=(2-√2)/4∼0.1464.
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25
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3843095718
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27
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0000949631
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Takemura, K.1
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29
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0000698539
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T. Sasaki, K. Shindo, K. Niizeki, and A. Morita, J. Phys. Soc. Jpn. 57, 978 (1988).
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36
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33646656935
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note
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This parameter is quite insensitive to changes in the pressure for the two P Ba-IV-type structures.
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-
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37
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33646651368
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note
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At each selected relative position of the substructures, the remaining positional parameters have been kept at their values in the corresponding well-ordered arrangements.
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-
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38
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33646665002
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note
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M/12 and symmetric for the system in question. The chosen tolerance to the convergence of the energies in these calculations has been very low, ∼1 μRy/atom, in order to make the barrier visible.
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-
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40
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23244460838
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J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
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Perdew, J.P.1
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Jackson, K.A.4
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Singh, D.J.6
Fiolhais, C.7
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41
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33646668806
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private communication
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j-1, j=4→6}, respectively [U. Häussermann (private communication)].
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Häussermann, U.1
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42
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33646666329
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private communication
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For Sb-II, where the guest structure is bct, no single-crystal samples have yet been obtained, and thus it remains an open question whether diffuse scattering will be observed in this case [M. I. McMahon (private communication)].
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McMahon, M.I.1
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43
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33646656228
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note
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In fact, recent theoretical studies (Refs. 12 and 39) of the cohesion in the Ba-IV-type structures observed in group Vb elements suggest that the bonds between the atoms in these structures are markedly different from those in Ba-IV and Sr-V. In Bi-III, Sb-II, and As-III, only strictly NN atoms in host tubes make strong bonds, whereas the situation must be different in Ba-IV and Sr-V, where next NN atoms in the nonmodulated host structure are only slightly (within 2%) further apart.
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