1260 60 17104 3 60334 document 17104 Li2FeSO_data_set.zip application/zip fe441b4921529eac3c4eb14b4591397c MD5 3911806977 2023-04-21 13:28:16 https://researchdata.bath.ac.uk/1260/1/Li2FeSO_data_set.zip 1260 1 1 application/zip other Full dataset encompassing workflow and exemplar extraction scripts en public cc_by

Li2FeSO_data_set.zip

data archive 11874 disk0/00/00/12/60 2023-05-02 07:49:08 2024-07-15 11:00:08 2023-05-02 07:49:08 data_collection show Coles Samuel swc57@bath.ac.uk 0000-0001-9722-5676 University of Bath TRUE Squires Alex zccaasq@ucl.ac.uk 0000-0001-6967-3690 University of Bath FALSE McColl Kit km2083@bath.ac.uk 0000-0002-7794-8276 University of Bath FALSE Islam Saiful saiful.islam@materials.ox.ac.uk 0000-0002-8077-6241 University of Oxford FALSE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath FALSE ED0080 GE0030 KF0010 dept_chem Cathodes, Energy Storage, Computational Chemistry, Cluster Expansion, DFT This dataset contains the DFT calculations used in the paper "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO". This consists of three constituent parts: cluster expansion training calculations, relaxation of large shells, and Wannierisaton analysis of structures of interest. These calculations feed into an additional python workflow which is located on GitHub and is associated with the DOI 10.5281/zenodo.7828910 (see data link below). 2023-04-12 University of Bath public https://doi.org/10.5281/zenodo.7828909 The analytical workflow into which this dataset feeds. RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG016 CatMat – Next Generation Li-ion Cathode Materials Faraday Institution https://doi.org/10.13039/100017146 FIRG017 FutureCat – Next Generation Li-Ion Cathode Materials Faraday Institution https://doi.org/10.13039/100017146 FIRG019 Michael HPC Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/T022078/1 GW4 Tier-2 HPC Centre for Advanced Architectures Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/R029431/1 High End Computing Materials Chemistry Consortium Diamond Light Source https://doi.org/10.13039/100011889 CY27702 Facility Time Award Royal Society https://doi.org/10.13039/501100000288 URF\R\191006 Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes Science and Technology Facilities Council https://doi.org/10.13039/501100000271 ST/R006873/1 STFC Batteries Network+ Phase 3 European Research Council https://doi.org/10.13039/501100000781 788144 COMPLEXORDER – The Complexity Revolution: Exploiting Unconventional Order in Next-Generation Materials Design All data included in this dataset has been generated using the VASP DFT code. The methodology can be found in the associated paper. https://doi.org/10.1039/D2TA10037A en 1 10.15125/BATH-01260 https://doi.org/10.1039/D2TA10037A pub https://github.com/user200000/data_Li2FeSO_structure data http://www.wannier.org/support/ website https://www.vasp.at/wiki/index.php/The_VASP_Manual website open Dataset