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On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Jin Hyun Chang1, Peter Bjørn Jørgensen1, Simon Loftager1, Arghya Bhowmik1, Juan María García Lastra1, Tejs Vegge1*

1 Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark

* Corresponding authors emails: teve@dtu.dk
DOI10.24435/materialscloud:9v-3q [version v1]

Publication date: May 03, 2021

How to cite this record

Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge, On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors, Materials Cloud Archive 2021.69 (2021), doi: 10.24435/materialscloud:9v-3q.


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
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.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the data is described and a prediction model is devised based on the data.)


FET-OPEN BIG-MAP LiRichFCC Villum Foundation Young Investigator Programme machine learning nudged elastic band lithium diffusion

Version history:

2021.69 (version v1) [This version] May 03, 2021 DOI10.24435/materialscloud:9v-3q