Co3Sn2S2 kagome metal (P63/mmc, a=5.367, c=13.176 Å). Known magnetic kagome compound for comparison with SCIGEN-generated kagome candidates.
Co3Sn2S2 kagome CIF - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.4868 eV; energy change = -163.8276 eV; symmetry: P6/mmm → Cm
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
On the threshold: I'd start at 3.0 eV/atom for real screening work, not 5.0. The Co₃Sn₂S₂ ...
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