The reference energies and forces of all the cluster configurations were computed using density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP) . The low energy cluster configurations are further relaxed using conjugate gradient approach 66 whereas in the case of non-equilibrium cluster we perform static DFT calculation to compute their energies and forces. To avoid interactions between two periodic images we assign the box length such that the distance between two periodic images is at least 15 Å or larger. The DFT calculations were performed using the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional, and the projected-augmented wave (PAW) pseudo-potentials . The details of pseudo-potentials used in our calculations are provided in the Table in Supplementary Information Section 1. Spin polarized calculations with the Brillioun zone sampled only at the Γ-point were performed. To handle errors that may arise during the structural relaxation or static DFT calculations, our high throughput workflow used an in-house python wrapper around VASP along with a robust set of error handling tools.