Work at SourceForge, help us to make it a better place! We have an immediate need for a Support Technician in our San Francisco or Denver office.

Close

#98 Support for ICSD format

closed
Bob Hanson
5
2006-11-02
2006-09-12
Anonymous
No

Greetings:

It would be nice to read in crystal information from
the ICSD format. A sample of somewhat like the ICSD
format is available at:

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/powdcell/Powder_Cell/structure_files/1000.TXT

I suggest that you contact ICSD
(http://www.fiz-karlsruhe.de/ecid/Internet/en/DB/icsd/)
to get the official description of their format, which
is slightly different from what the link above provides.

Regards,

Assadullah

Discussion

  • Nicolas
    Nicolas
    2006-09-14

    Logged In: YES
    user_id=1096197

    Could you manage to get the specification of their format ?

    It seems that they are already using Jmol for visualization
    of their informations: http://icsdweb.fiz-karlsruhe.de/

     
  • Bob Hanson
    Bob Hanson
    2006-09-14

    Logged In: YES
    user_id=1082841

    Alan Hewat has implemented Jmol at ICSD. Their site uses CIF
    format files. Assadullah, are these just very old ICSD
    files? Or are they from the database when you search it some
    way? Sure you can't get CIF?

     
  • Logged In: NO

    You are talking about PowderCell format not ICSD format.
    PowderCell format is not supported, but ICSD can also export
    CIF format, that is supported by Jmol. See;
    http://icsdweb.fiz-karlsruhe.de/
    Alan Hewat

     
  • Bob Hanson
    Bob Hanson
    2006-09-27

    Logged In: YES
    user_id=1082841

    sure, but they are using CIF, as far as I know.

     
  • Bob Hanson
    Bob Hanson
    2006-11-02

    Logged In: YES
    user_id=1082841

    no further communication on this older ICSD file format.
    Recommendation is to use CIF.

     
  • Bob Hanson
    Bob Hanson
    2006-11-02

    • status: open --> closed
     
  • Bob Hanson
    Bob Hanson
    2006-11-02

    • assigned_to: nobody --> hansonr