Hello, when I query the new materialsproject database for a crystal structure via new API I obtain wrong results for some materials. In the case of bulk iron for example from mp_api.client import MPRester with MPRester(MP_API_KEY) as mpr: x = mpr.materials.summary.search(material_ids=['mp-13'],…

Hey @gornit , keep in mind that the representation of a crystal is nonunique. The particular cells for both bcc Fe and Co that you identified are neither a primitive cell nor the conventional cell (the primitive cell is also nonunique, e.g., you could choose the Wigner-Seitz cell over one that’s easi…

Dear @Aaron_Kaplan thanks indeed for your reply, this point [image] Aaron_Kaplan: the cell presented by MP can contain any number of repeat units in a “non-standard” representation of the cell. We do not show a unit cell nor the conventional cell by default. was not clear to me at all. Is th…

Is this reported in some kind of documentation I am missing? I don’t see it in a clear place in our documentation, that’s something we should add for clarity. Our structures typically come from an experimental source, such as ICSD, or site substitution on known prototypes. These are often are no…

Wrong structures with new API/db

Materials Project Materials Project Data/API

gornit September 2, 2024, 2:46pm 2

Hi,

any news on this issue? Am I querying the database in a wrong way?

An error occurred while downloading the data mp-12958