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Questions tagged [materials-project]

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4 votes
0 answers

Read pymatgen format from something else other than Python?

It seems that the only way that Materials Project can report structures with the new API is through the Pymatgen JSON format. ...
alfC's user avatar
  • 281
3 votes
0 answers

Calculating bulk modulus of aluminum using pymatgen and MLIP

I have an interatomic potential (CHGNet) which is interfaced with pymatgen and can output the stress on any structure. Now, I want to use pymatgen to calculate the bulk modulus for aluminum. The code ...
xlr's user avatar
  • 71
5 votes
1 answer

How to query 2D materials on materials project?

I would like to use the materials project API to search materials with some properties but to restrict my search only to two-dimensional materials. How to do it? Web-pages for materials contain the '...
Vladislav Gladkikh's user avatar
2 votes
1 answer

How to obtain the primitive unit cell from the new materials project website?

I might be missing something obvious, but I am unable to find the option to download the primitive unit cell from the new materials project website. All the options given by the export button give the ...
ansonthms's user avatar
  • 991
10 votes
0 answers

Large dataset with conductivities of materials and chemical compounds? [closed]

I'm looking for a fairly large (>100k) dataset of chemical compounds (and materials) that has conductivities. I've looked at PubMed, but couldn't find conductivities. I would ideally like to avoid ...
explodingfilms101's user avatar
14 votes
1 answer

Band structure and density of states disagreement (mp-19092)

My question is both specific and general. While looking through the materials project database I found this entry. The band structure reported and density of states are dramatically different it ...
Tristan Maxson's user avatar