[Cod-bugs] incomplete entries

[Schmedt auf der Günne, Jörn, Prof. Dr.]

Dear COD team,

thank you very much for putting up such a nice database. I am relying on it because our university cannot afford to pay the money for the CSD. I appreciate a lot the sql-interface.


The reason why am writing is I have several questions.

1.) I am/was writing some tcl-tk-scripts to search for compounds and a useful strategy which I used in other databases was to suppress all unwanted elements to produce all possible structures in a composition space which could be compared with experimental data. For the COD I stumbled over a problem. Such a search produces a lot of structures where the composition formula is missing.

I also fond a number of entries with missing fractional coordinates or where only a unit cell was specified but no structure was provided (elements markes as "?").

Is it intended to have such structures in the database or are such structures "unwanted"?

I saw that upon submission there is a quality check which I think should stop such structures from deposition in the database.


2.) How can I mark a structure as disordered upon submission?


3.) How can I help to revise errors of structures which I find in the database which have not been submitted by me?

I am sorry if I should have overlooked answers in the COD wiki, but I didn't find the information there.

Best regards,

Jörn Schmedt auf der Günne

https://www.chemie-biologie.uni-siegen.de/ac/jsadg


<https://www.chemie-biologie.uni-siegen.de/ac/jsadg>





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