Inconsistency in VASP Calculations for the Same Element from API

[tsmathis]

I think this is another instance of differences between the tolerances used in MP for symmetry determination and the defaults in pymatgen.

Linking a similar post from a few days ago:

wrong space group in mp-1271793

The default tolerances used for symmetry determination are slightly different between the default in, e.g., pymatgen (0.01), and the software we use to publish data in the Materials Project (0.1): from mp_api.client import MPRester with MPRester() as mpr: summary_doc = mpr.materials.summary.search(material_ids=["mp-1271793"])[0] print(summary_doc.symmetry.symbol) >>> 'R-3m' print(summary_doc.get_space_group_info()) >>> ('C2/m', 12) print(summary_doc.get_space_group_info(symprec=0.1)) >>> (…

@Minju, does this get you going in the right direction?