Is it possible to access, via API, the “BORN Effective Charges” from the OUTCAR for selected structures? If not, is it possible to download OUTCAR files? Thanks.
Hi Nitin,
we’re in the final stages of providing our raw calculation outputs through NoMaD. Buttons to download (available) calculations will soon appear in the “Calculation Summary” section of our materials details pages. We’re also implementing a convenience function in MPRester to retrieve Download URLs programmatically. Please feel free to check in with me here in about a month if you’re looking for specific calculations but can’t find them on our site/API/NoMaD.
thanks,
Patrick
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Hi @nitin0301,
We don’t have an API for this data, but at least for the phonon calculations on Materials Project there is a URL you can ping for the born effective charges as JSON. We generally don’t recommend you “scrape” Materials Project in this manner but it may be the easiest solution until we have a dedicated API route available:
e.g. https://materialsproject.org/phonons/mp-8000/born_effective_charges?download=true
To get a list of mp-ids that have these available, you can use the API and query the has property.
Best,
Matt