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F-TiO2_DFT_dataset.tgz

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README.md

documentation archive 5745 disk0/00/00/04/73 2018-04-11 14:40:55 2024-06-12 13:46:33 2018-04-11 14:40:55 data_collection show Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE dept_chem Each VASP calculation directory contains the following files: - `INCAR`: VASP master input file. - `KPOINTS`: VASP k-point input file. - `POSCAR`: VASP structure input file. - `POTCAR.spec`: This specifies the pseudopotentials used. - `OUTCAR`: VASP master output file. - `vasprun.xml`: XML VASP output summary. - `vaspmeta.yaml`: Additional metadata describing the calculation. This dataset contains inputs and outputs for a series of calculations considering the intercalation of Li, Na, Mg, Ca, and Al into F/OH-substituted anatase TiO2. These calculations were performed using VASP (Vienna Ab-initio Simulation Package). 2018-03-29 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials The VASP output data has been parsed and collated using the `vasp_summary` script contained in the `vasppy` utility. The TGZ archive may be decompressed using the tar and gzip utilities, or by most zip applications. All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). To run the DFT calculations described in this dataset the corresponding pseudopotentials are needed. These are not contained in this dataset due to the VASP license conditions. Each calculation directory contains a `POTCAR.spec` file that specifies the pseudopotentials used. https://github.com/bjmorgan/vasppy en 1 10.15125/BATH-00473 https://doi.org/10.1039/C8QI00185E pub https://doi.org/10.1021/acs.chemmater.8b00925 pub