FP-DeErr DFT-NEB reference: 154 Li- and Na-ion migration pathways

Nine pathways are affected. The deposited structure fields define the actual compositions used in the calculations and should be used for any composition-based analysis.<br><br>The migration pathways were selected from the high-throughput ion-migration dataset of Saravanan et al., available at doi.org/10.6084/m9.figshare.32221506 and licensed CC BY 4.0. The DFT-NEB reference calculations were performed in this work and are released in this record.<br><br>DFT was performed with VASP using the PAW approach and the PBE functional, largely following the Materials Project input set: an energy cutoff of 520 eV, Gaussian smearing with a width of 0.05 eV, and spin polarization, with Hubbard U corrections applied where applicable using the Materials

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U values and the Dudarev scheme. Endpoints were relaxed at fixed cell shape and volume, five images were interpolated between them, and the NEB used a force convergence criterion of 0.05 eV/Å. These settings are also recorded in the file's dft_calculation_metadata block.<br><br>SHA-256 of the gzip file: 7f73b8d3b1f8167c67393f35bf1eebeb5dce87f831a2377cfc1af74f1ce3012e<br>SHA-256 after decompression: 7d48d1b75033dedc013ec7b31bd9cc94604f7bbf3eb5528a8a87b6ebadac7a2c<br>The accompanying README documents the full JSON schema.

Analysis and generation code: github.com/mogroupumd/FP-DeErr . Leaderboard: mogroupumd.github.io/FP-DeErr/<br></pre><p></p>