Publication date: May 03, 2021
The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV. See more details in the paper.
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|755.5 KiB||Contains the result of 48 NEB calculations in the form of ASE trajectory files|
|7.8 KiB||Python script to parse the trajectory files and create the features used for the machine learning model as a json file.|