DFT-NEB-MIGRATION-BARRIER-DATASET

The migration barrier dataset compiles DFT–NEB–calculated ionic migration barriers for a wide range of electrode and solid electrolyte materials reported in the literature relevant to battery applications. It forms part of the study “A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials” by Reshma Devi, Avaneesh Balasubramanian, Keith Butler, and Sai Gautam Gopalakrishnan (currently under review, preprint available on arXiv) The dataset is distributed as a JSON file, where each entry contains ten key descriptors: a unique JSON ID (jid), initial (structure_ini) and final (structure_fin) structures along the migration path, reported migration barrier (Em), chemical formula (formula), crystal class (crystal_class), system name (sys_name), space group (space_group), exchange–correlation functional used (XC), DFT calculation metadata from the corresponding study (calc_metadata), and the literature citation in BibTeX format (bibtex). If you wish to contribute your DFT–NEB calculated barrier to our dataset, please send the following information to one of the listed email addresses ([e-mail], [e-mail] ) or follow the procedures provided below. Required Information: Structural details of the system under study Exchange–Correlation (XC) functional used Relaxed and unrelaxed structures of the endpoint configurations (in VASP or Pymatgen structure object format) NEB calculation details, including: Software and version used Pseudopotentials applied Convergence criteria for both NEB and DFT relaxations Energy cutoff, k-point density, and spacing between periodic images Converged NEB output files and/or minimum energy pathway data Calculated energy barrier value How to Add a New Entry Fork the repository (https://github.com/sai-mat-group/migration-barrier-dataset.git). For more information, visit: https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/proposing-changes-to-your-work-with-pull-requests/creating-a-pull-request-from-a-fork Create a new branch. Create a new file in the following location: data/entries/<newname>.json Include required fields. Convert the data into the format specified, corresponding to the 11 keyword description (For more descriptions on the keywords, visit https://arxiv.org/abs/2508.06459) Open a new pull request