Cubic MAPbI3 perovskite (Pm-3m, a=6.41 Å) with explicit methylammonium cation, built from ASE for Walsh group outreach cycle 17
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -45.5636 eV; energy change = -7.4827 eV; symmetry: P1 → P1
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper