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End of preview. Expand in Data Studio
Cite this dataset
Chang, J. H., Jørgensen, P. B., Loftager, S., Bhowmik, A., Lastra, J. M. G., and Vegge, T. disordered transition metal oxyfluorides EA2021. ColabFit, 2023. https://doi.org/10.60732/ada99db2
Cite this dataset
Chang, J. H., Jørgensen, P. B., Loftager, S., Bhowmik, A., Lastra, J. M. G., and Vegge, T. disordered transition metal oxyfluorides EA2021. ColabFit, 2023. https://doi.org/10.60732/ada99db2This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_k1k8iul6kgm2_0
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Dataset Name
disordered transition metal oxyfluorides EA2021
Description
Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers. 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.
Dataset authors
Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
Publication
http://doi.org/10.1016/j.electacta.2021.138551
Original data link
https://doi.org/10.24435/materialscloud:9v-3q
License
CC-BY-4.0
Number of unique molecular configurations
233
Number of atoms
20670
Elements included
F, Li, O, V
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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