Wulff construction write to xyz file

Hello everyone,
I am studying the wulff construction, i can generate the wulff shape, but I don’t know how to write the wulff shape to xyz file or other files? Do you have any idea? Thanks so much.

The Wulff shape generated is not a Structure or molecule object with species and coordinates associated with it. What it generates is simply a plot of the smallest convex hull using the surface energy of various facets, so you can’t get an xyz file from it.

Hi Sir

Thanks for your response. I understand your points. BTW, do you have any idea that how can I generate the wulff construction based on species or coordinates?

The MPInterface package from Richard Hennig’s group should be able to generate Wulff shapes with sites.

Dear Sir

Thanks for your help.

Dear Sir

I tried MPInterface package to generate wulff shapes, but when I run the following statement:
structure = get_struct_from_mp(‘PbS’, MAPI_KEY="[redacted]")
There is one error, such as following,
pymatgen.ext.matproj.MPRestError: REST query returned with error status code 403. Content: b’{“valid_response”: false, “error”: “API_KEY is not supplied.”, “version”: {“db”: “2018.11”, “pymatgen”: “2019.4.11”, “rest”: “2.0”}, “created_at”: “2019-04-19T00:56:09.786272”}’

Do you have any idea about this issue?


Pls read the pymatgen and Materials API documentation carefully about what an API key is.

Dear Sir

Thanks, I understand. I solved this issue.