[Jmol-developers] [ jmol-Feature Requests-1557488 ] Support for ICSD format

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Feature Requests item #1557488, was opened at 2006-09-12 16:35
Message generated for change (Settings changed) made by hansonr
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Category: New IO Format
Group: None
>Status: Closed
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
>Assigned to: Bob Hanson (hansonr)
Summary: Support for ICSD format

Initial Comment:
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

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>Comment By: Bob Hanson (hansonr)
Date: 2006-11-02 08:32

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


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Comment By: Bob Hanson (hansonr)
Date: 2006-09-27 16:09

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

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Comment By: Nobody/Anonymous (nobody)
Date: 2006-09-27 15:20

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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

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Comment By: Bob Hanson (hansonr)
Date: 2006-09-14 09:56

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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?

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Comment By: Nicolas (nicove)
Date: 2006-09-14 09:47

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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/


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