[seqfan] Re: Coordination sequences for zeolites

Neil Sloane njasloane at gmail.com
Fri Mar 16 19:01:59 CET 2018


If you install the ToposPro program on your own machine you
can get it to compute up to 127 terms of the coordinations sequences for
any of
the structures that RCSR or ToposPro knows about.  This includes thousands
of crystals,
nets, tilings, etc in 2D and 3D. Unfortunately ToposPro
requires a Windows machine!  Remember them?  Everyone I know uses a Mac, of
course.

Using ToposPro would be a much better solution
than just using the ten terms that RCSR gives you.

ToposPro also contains a lot more structures than RCSR does.

This would potentially lead to thousands
of new sequences for the OEIS.

.

Best regards
Neil

Neil J. A. Sloane, President, OEIS Foundation.
11 South Adelaide Avenue, Highland Park, NJ 08904, USA.
Also Visiting Scientist, Math. Dept., Rutgers University, Piscataway, NJ.
Phone: 732 828 6098; home page: http://NeilSloane.com
Email: njasloane at gmail.com


On Fri, Mar 16, 2018 at 2:10 AM, Андрей Заболотский via SeqFan <
seqfan at list.seqfan.eu> wrote:

> Dear Sean,
>
> [Dear seqfans interested in lattices, crystal structures, nets, and the
> connectivitiy between the OEIS and other mathematical databases -- you'll
> find it interesting, too!]
>
> Thank you for your contribution to zeolite-related sequences!
>
> In relation to your activity, perhaps you'll find useful the file
> https://www.dropbox.com/s/iasct84jqojj0lz/RCSRxOEIS.html?dl=0  which
> contains matches between coordination sequences given in the Reticular
> Chemistry Structure Database  https://rcsr.net    and the OEIS, most of
> them being the zeolite coordination sequences.
>
> RCSR gives the coordination sequences only up to 10 terms, unfortunately,
> so there may be false positives. However, if there is a possible false
> positive, it is probably worth a comment, and if there is a proven false
> positive, it is probably worth a new sequence which would really match the
> coordination sequence.
>
> The file was created in December, so the most recent sequences are not
> included (but I can do it, if needed).
> How to read the file:
> 1. in every entry, there is a line with the first ten terms of some
> coordination sequence from RCSR,
> 2. then there is one or two lines with links to RCSR. In the first part of
> the file, the first line always has links to the nets which have only a
> single kind of vertices, while the second line (if present) has links to
> the nets which have more than one kind of vertices, so this coordination
> sequence is one of coordination sequences T1, T2 (or V1, V2) etc. But in
> the second part of the file, after the line "V2+ only", there is always
> only one line with links to RCSR, and all these links are to nets with
> multiple kinds of vertices.
> 3. Then a link to the OEIS entry (which matches with this sequence)
> follows. Some matches are commented out in the html document, so you will
> see them only if you look inside the html code; this is done to remove
> irrelevant matches. So for every sequence only one link to the OEIS is
> shown, with one exception of three links to A057310, A033598, and A008084
> -- probably they are duplicates (can you prove it? I cannot yet).
> 4. Sometimes there is always a line with the link to an OEIS sequence
> which matches the sequence of cumulative sums of the coordination sequence
> -- i. e., the crystal ball sequence.
> Please use this file as you find best. Of course, I am willing to help
> processing it. Note that the lines with the links to RCSR can be copied
> from the html code directly to the OEIS entries (if you want to change the
> format of those lines, just tell me); but in some cases I'm not sure if the
> OEIS sequence entry really needs links to all nets which have coordination
> sequence matching that sequence.
> Sorry for sending this email to you effectively twice; that's because
> there are known troubles with delivering of my emails through the mailing
> list.
>
> Best regards,
> Andrey Zabolotskiy
>
> >Пятница, 16 марта 2018, 0:33 +03:00 от Sean A. Irvine <sairvin at gmail.com
> >:
> >
> >A big thank you to the editors, especially Alois, Bruno, Joerg, and Marcus
> >who helped push through a large number of edits I made to existing
> >coordination sequences.  They'll be pleased to know that part has now
> >finished.
> >
> >Ralf W. Grosse-Kunstleve has made available data for a further 79
> zeolites,
> >comprising some 400 additional coordination sequences (there may be some
> >duplication within the 400).  Some information on them can be found at:
> >
> >http://asia.iza-structure.org/IZA-SC/ftc_table.php
> >
> >Do we want them added?
> >
> >It would be straight-forward, if tedious, to add them all, but I'm not
> sure
> >they have that much utility since they are for structures less likely to
> >arise in other contexts.  They all have generating functions of similar
> >structure to those already present in the OEIS.
> >
> >Any opinions?
> >
> >Sean.
> >
> >--
> >Seqfan Mailing list -  http://list.seqfan.eu/
>
>
> --
> Seqfan Mailing list - http://list.seqfan.eu/
>


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