Added clarification of threebody typing of R
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@ -180,6 +180,18 @@ Note that the twobody parameters in entries such as SiCC and CSiSi
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are often the same, due to the common use of symmetric mixing rules,
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are often the same, due to the common use of symmetric mixing rules,
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but this is not always the case. For example, the beta and n parameters in
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but this is not always the case. For example, the beta and n parameters in
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Tersoff_2 :ref:`(Tersoff_2) <Tersoff_21>` are not symmetric.
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Tersoff_2 :ref:`(Tersoff_2) <Tersoff_21>` are not symmetric.
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Similarly, the threebody parameters in entries such as SiCSi and SiSiC
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are often the same, but this is not always the case, particularly
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the value of R, which is sometimes typed on the
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first and second elements, sometimes on the first and third elements.
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Hence the need to specify R and D explicitly for all element triples.
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For example, while Tersoff's notation
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in Tersoff_2 :ref:`(Tersoff_2) <Tersoff_21>` is ambiguous on this point,
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and properties of the zincblende lattice are the same for either choice,
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Tersoff's results for rocksalt are consistent with typing on the first
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and third elements. :ref:`Albe et al. <Albe>` adopts the same convention.
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Conversely, the potential for B/N/C from the Cagin group
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uses the opposite convention, typing on the first and second elements.
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We chose the above form so as to enable users to define all commonly
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We chose the above form so as to enable users to define all commonly
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used variants of the Tersoff potential. In particular, our form
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used variants of the Tersoff potential. In particular, our form
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@ -329,6 +329,7 @@ Buyl
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Bybee
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Bybee
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bz
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bz
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cadetblue
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cadetblue
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Cagin
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calc
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calc
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calibre
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calibre
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caltech
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caltech
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@ -2721,6 +2722,7 @@ rNEMD
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ro
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ro
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Rochus
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Rochus
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Rockett
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Rockett
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rocksalt
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Rodrigues
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Rodrigues
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Rohart
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Rohart
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Ronchetti
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Ronchetti
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@ -3537,6 +3539,7 @@ zz
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Zm
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Zm
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PowerShell
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PowerShell
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filesystems
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filesystems
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zincblende
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Zstandard
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Zstandard
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Zstd
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Zstd
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zstd
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zstd
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