DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to tr
This data repository was created by Rasmus Fromsejer (Technical University of Denmark) to supplement the research paper "Performance Assessment of High-throughput Gibbs Free Energy Predictions of Crys
VASP files with the DFT calculations of intrinsic point defects in Cu3N, including vacancies and intersttitials. The calculations are performed in 4x4x4, 6x6x6 and 8x8x8 supercells of the Cu3N primiti
