[Cod-bugs] Query about experimental condition information for entries

[Andrius Merkys]

Hi Jiuyang,

On 2019-09-16 18:04, J. Zhao wrote:
>
> I am wondering is it possible to obtain any information of
> experimental condition for the entries? I.e. under what experimental
> condition did the author measure this structure?
>
Yes, this information is present in CIF files of individual entries,
under CIF data items '_diffrn_ambient_pressure' [1] and
'_diffrn_ambient_temperature' [2]. You may either examine individual CIF
files for values of these data items, or query the COD MySQL database
(see [3] for details) for values of 'diffrtemp' and 'diffrpressure',
correspondingly (see [4] for details).

> Or like under what temperature one entry is stable, or whether it is
> the most stable structure at room temperature?
>
> The problem I met is, if I query with 'ZnS', COD returns tens of
> structures, and I would like to use the one that is most stable under
> room temperature.
>
Currently, the COD does not contain information about the stability of
its entries.

Hope this helps,
Andrius

[1]
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_ambient_pressure.html
[2]
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_ambient_temperature.html
[3] http://wiki.crystallography.net/howtoquerycod/
[4] http://wiki.crystallography.net/cod_mysql_schema/

-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325
LT-10257 Vilnius, Lithuania