Flagging problematic crystal structures

Materials Project Materials Project Data/API
1

Hi all,

is there a preferred way to report problematic crystal structures in the MP database?

For example, today, we found mp-1180215 (N2O) which looks clearly problematic. It however has an experimental counterpart. If you look into the corresponding publication, it is obvious that the structure is based on N2H4 x H2O and H positions weren’t determined by X-ray diffraction at the time … (mp-1180215: N2O (Trigonal, P3_121, 152) ; (IUCr) The crystal structure of hydrazine monohydrate)

I sometimes stumble accross such cases and it would be nice to immediately report such a structure to improve the database.

Best
JG

2

Hi JG,

thanks for reporting this. As of now, the best way to report these issues/observations is through this forum. The MP core team is trying to reply the best we can here, and it’s also the best chance to get the wider community involved.

thanks,
Patrick

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