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     Some time ago I requested cartesians (or Z-matrices) for fullerenes,
and was afforded many responses. I have compiled the cartesians for 20
fullerenes (20, 24, 26, 28, 30, 32, 36, 50, 60, 76, 78 [4 different ones],
80, 180, 240, 320, 540) and they are available as ASCII files from kekule
via ftp (thanks Jan). I anticipate some of you may find these useful.

     The files are in Chem-3D format, which is trivial to transform into
whatever you please even in the absence of having Chem-3D software.
Incidentally, if you use Chem-3D to bring these up as pictures,
don't be impatient with the big ones. Even my Quadra 800 hums for awhile
before C540 appears . . .

     Finally, there's a file called Credits with the names of the people
whose donations I used. Thanks to ALL who responded. For those not intimately
familiar with the field, I should point out that after C20, there are up
to thousands of different possible isomers for individual fullerenes -- one
should not necessarily assume that these are global minima. 

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
(612) 624-0859

--------- Note added by Jan Labanowski ( ---------
Thank you Chris for this magnificent contribution. I placed the files on
anonymous ftp on in the /pub/chemistry/data/fullerenes
directory. The following files are there:
c180.cart3d, c20.cart3d, c24.cart3d, c240.cart3d, c26.cart3d, c28.cart3d,
c30.cart3d, c32.cart3d, c320.cart3d, c36.cart3d, c50.cart3d, c540.cart3d,
c60.cart3d, c76.cart3d, c78a.cart3d, c78b.cart3d, c78c.cart3d, c78d.cart3d,
c80.cart3d, credits, readme

To retrieve them all follow these instructions:
  ftp   [or ftp]
  Login: anonymous
  Password: your_e-mail_address
  ftp> cd /pub/chemistry/data/fullerenes
  ftp> mget *
  ftp> quit

You can also retrieve them via e-mail via Send a message:

    CD data/fullerenes
    get *
and files will be delivered to your mailbox automatically.

Jan Labanowski


New additions: C70 Z-matrix from Ioan Silaghi-Dumitrescu

Modified: Mon Aug 28 16:00:00 1995 GMT
Page accessed 10427 times since Sat Apr 17 21:26:10 1999 GMT