993 30 14846 4 46328 document 14846 mo-doped_fe2o3.tar.gz application/gzip 7126333a3755edc8b845e444a700c3da MD5 2637943238 2021-04-02 23:27:37 https://researchdata.bath.ac.uk/993/1/mo-doped_fe2o3.tar.gz 993 1 1 application/gzip other Input and output for the DFT code VASP in the form of INCARs, POSCARs, a list of POTCARs used (POTCAR.spec) and a vasprun.xml en public cc_by

mo-doped_fe2o3.tar.gz

data archive 9137 disk0/00/00/09/93 2021-12-22 11:53:36 2024-07-15 10:59:41 2021-12-22 11:53:36 data_collection show Squires Alex A.G.Squires@bath.ac.uk 0000-0001-6967-3690 University of Bath FALSE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE GE0040 dept_chem The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run ``` tar -xzvf mo-doped_fe2o3.tgz ``` To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set. This dataset contains the computational data and analysis for the paper "The Impact of Solution Chemistry on Growth and Structural Features of Mo-substituted Spinel Iron Oxides." It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to plot some of the figures in the associated publication. 2021-05-06 University of Bath public RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG003 Faraday Institute Call - Multi-Scale Modelling Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 PhD Studentship All calculations were performed using VASP. Input files for each calculation are contained within the dataset. Relevant data were extracted using the included Python scripts, these can be run on the data as-provided to regenerate the data used to plot the relevant figures in the associated publication. These scripts are contained within the directory top-level directory. A range of open-source Python packages are required to run the included scripts including pymatgen, numpy and pandas, which are available from PyPI. An additional python package, "py-sc-fermi", is required to re-run the analysis scripts. It can be accessed on GitHub: https://github.com/bjmorgan/py-sc-fermi en 1 10.15125/BATH-00993 https://doi.org/10.1021/acs.inorgchem.1c00278 pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open