Many‑Body Diffusion Monte Carlo Investigation of Oxygen Vacancies in Superconducting La₃Ni₂O₇ Phases

The dataset contains supplementary and raw data associated with the manuscript "The Role of Intrinsic Defects in the Structural Transition of Superconducting La3Ni2O7: A Many-Body DMC Prediction" (https://doi.org/10.1021/acs.chemmater.6c01607). This study investigates how oxygen vacancies and intrinsic defects influence the stability of high-pressure phases of La₃Ni₂O₇ using many-body diffusion Monte Carlo across the Amam, Fmmm, I4/mmm, and Cmmm structures. The results show that oxygen-vacancy formation significantly stabilizes the Fmmm phase at higher pressures, offering insight into the material’s phase-transition mechanisms and their relevance to superconducting behavior.