All DFT calculations were performed using VASP (version 5.4.4). The PBE functional was used with a set of projector-augmented wave pseudopotentials (Mn_pv, Fe_pv, Zn, O) for describing core electrons. A plane-wave cut-off energy of 520 eV was used for all calculations with a 3 × 3 × 3 k-point grid. At every ChemDASH step, the structure was relaxed until the total energy is converged to 10 -4 eV and forces on ions converged to 10 -2 eV Å -1 . Calculations were performed with spin polarisation to allow for the magnetism of Mn and Fe to be captured. All structures in each ChemDASH step were initialised with the well-known Néel magnetic structure where octahedral and tetrahedral site spins are aligned anti-parallel to one another unless stated otherwise. The current implementation of Chem-DASH is written in python3.8 with heavy reliance on the ASE (v3.19) module .