google-deepmind / google-deepmind/materials_discovery

Wrong space group ? P3m1 / P63mmc

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Description

I am interested in 2D materials such as Cs3Sb2I9 (P-3m1). I found some materials that would fit into this structure from the provided data, such as Cs3InIrBr9 (P-3m1) and Rb3ScIrBr9 (P-3m1). However, when I look at the CIF file, it instead appears to be very similar to Cs3Sb2I9 (P63mmc), which is a 0D material. This pattern repeats for all A3B2X9 (P-3m1) materials I've checked so far in the dataset. I show this figure to better illustrate.

Am I misunderstanding something?
![ComparisonGNOMEp3m1](https://github.com/google-deepmind/materials_discovery/assets/11370228/600bd3e0-be41-4713-9abd-0c8c0c2aab41)

PS: the P63mmc form is more stable in the case of Cs3Sb2I9, so it would be expected for the 0D form to be in the convex hull instead of P-3m1, although of course this is not rule.

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