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I'm usually using databases like the Springer Materials site or the free Crystallography Open Database to get crystal structure data. But none of these offers the possibility to search for all entries with a defined space group. I recently prepared a new compound and solved and refined the crystal structure. I would like to compare it to compounds known by literature to give the structure a name. It's quite common to compare structures to already existing ones. But I can't find any website that would give me the possibility to look for all entries with the same space group without knowing the elements.

Does anyone know a search engine for this specific problem?

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  • $\begingroup$ A good librarian at a university library would be a good start. $\endgroup$ – Jon Custer Mar 13 '18 at 21:23
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You could use COD SQL interface. For example this little Python script returns all entries in space group F-43m that contain Si:

#!/usr/bin/env python
from mysql import connector
con = connector.connect(user='cod_reader', host='sql.crystallography.net',
                        database='cod')
cursor = con.cursor()
cursor.execute("""select file, formula from data
                  where formula LIKE '% Si%' AND sg = 'F -4 3 m'""")
for n, formula in cursor:
    print n, formula

The script prints entry number and formula for each matching COD entry:

$ python cod.py
1010995 - Si C -
1011031 - Si C -
1011254 - Al13 Cl F9 H9 O29 Si5 -
9000281 - Al13 Cl F3.84 H14.16 O34.16 Si5 -
...
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  • $\begingroup$ Oh wow, thank you for that script. I will try it once I'm home today. $\endgroup$ – Justanotherchemist Mar 14 '18 at 6:24

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