<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Chang, Jin Hyun</dc:creator> <dc:creator>Jørgensen, Peter Bjørn</dc:creator> <dc:creator>Loftager, Simon</dc:creator> <dc:creator>Bhowmik, Arghya</dc:creator> <dc:creator>García Lastra, Juan María</dc:creator> <dc:creator>Vegge, Tejs</dc:creator> <dc:date>2021-05-03</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2021.69</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:9v-3q</dc:identifier> <dc:identifier>mcid:2021.69</dc:identifier> <dc:identifier>oai:materialscloud.org:842</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>FET-OPEN</dc:subject> <dc:subject>BIG-MAP</dc:subject> <dc:subject>LiRichFCC</dc:subject> <dc:subject>Villum Foundation Young Investigator Programme</dc:subject> <dc:subject>machine learning</dc:subject> <dc:subject>nudged elastic band</dc:subject> <dc:subject>lithium diffusion</dc:subject> <dc:title>On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>