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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File name | Size | Description |
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trajectories.tar.gz
MD5md5:ede113e0ed91965c6f2982276b0c9bfc
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755.5 KiB | Contains the result of 48 NEB calculations in the form of ASE trajectory files |
parse_traj.py
MD5md5:4c29c3b8b79ccebd545fa17ab0abce54
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7.8 KiB | Python script to parse the trajectory files and create the features used for the machine learning model as a json file. |
2021.69 (version v1) [This version] | May 03, 2021 | DOI10.24435/materialscloud:9v-3q |