Provenance of Web structure

Materials Project
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10

Regarding .get_structure via API, if task_id calculation is r2SCAN, is the downloaded structure also r2SCAN-calculated?

Yes it would have been relaxed with r2SCAN. You can see the other tasks associated with a material from the API client like this:

mat_doc = MPRester().materials.search(material_ids=["mp-1271793"])[0]
print(mat_doc.calc_types)

Or again on the website by going to the More --> Calculations tabs:

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If you don’t see a GGA Structure Optimization calculation listed there, you’ll have to perform your own. See this answer for a bit more information

You will often see tasks of the same calc_type because we often repeat calculations to ensure higher-quality calculations