Dataset for "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4"
This is the Supporting Data for the manuscript "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4". This archive contains the complete raw/unprocessed dataset from which all of the results in the manuscript have been derived. The dataset consists of: DFT relaxations and static calculations, AIMD trajectories, PDOS/ICOBI data and Wannierisations.
This dataset also contains a small Python script that can be used to preprocess the raw data in preparation for regenerating the figures and other results in the manuscript. Running the script regenerates the `extracted_data` directory found in the linked repository hosted on GitHub and Zenodo, which additionally contains the analysis code required to practically regenerate the relevant figures and results.
Cite this dataset as:
Taylor, P.,
McColl, K.,
Islam, S.,
Morgan, B.,
2026.
Dataset for "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01647.
Export
Data
hull.tar.gz
application/gzip (800MB)
Creative Commons: Attribution 4.0
DFT relaxations of various (inverse Pmn2_1) LixFeSiO4 configurations in 1x1x1, 2x1x1 and 2x2x1 expansions of the conventional cell. A relaxation of the metallic Li primitive cell is also included, for the sake of computing a voltage curve.
polymorph_stability.tar.gz
application/gzip (92MB)
Creative Commons: Attribution 4.0
DFT relaxations of LixFeSiO4 configurations at x = 2, 0 for the following LixMSiO4 (M = Co, Fe, Mn, Ni) polymorphs: inverse Pmn2_1, P2_1, Pbn2_1, Pmn2_1, Pmnb, P2_1/n.
sequential_delithiation.tar.gz
application/gzip (329MB)
Creative Commons: Attribution 4.0
DFT relaxations, PDOS + ICOBI calculations and Wannierisations for sequentially delithiated (inverse Pmn2_1) LixFeSiO4 at x = 2, 1, 0.
thermodynamic_stability.tar.gz
application/gzip (15MB)
Creative Commons: Attribution 4.0
DFT relaxations of Fe2O3, SiO2 and O2, used to compute the thermodynamic stability of (inverse Pmn2_1) FeSiO4.
molecular_dynamics_500K.tar.xz
application/x-xz (4GB)
Creative Commons: Attribution 4.0
The raw AIMD trajectory collected at 500K, as well as DFT relaxations and additional calculations performed on frames selected from this trajectory (ICOBIs + Wannierisations).
molecular_dynamics … relaxation.tar.gz
application/gzip (4MB)
Creative Commons: Attribution 4.0
DFT relaxation of (inverse Pmn2_1) FeSiO4, used to initialise both the 500K and 1000K AIMD simulations.
molecular_dynamics … .tar.xz
application/x-xz (4GB)
Creative Commons: Attribution 4.0
The raw AIMD trajectory collected at 1000K, as well as DFT relaxations and additional calculations performed on frames selected from this trajectory (ICOBIs + Wannierisations).
Code
extract.py
text/x-script.python (7kB)
Software: GNU GPL 3.0+
A simple Python script that processes the rest of this dataset to extract the minimal data required to regenerate the figures and results from the manuscript. See README.md for further practical details.
Creators
Patrick Taylor
University of Bath
Kit McColl
University of Oxford
Saiful Islam
University of Oxford
Benjamin Morgan
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
All calculations used VASP with the r2SCAN functional and rVV10 dispersion correction, PAW pseudopotentials and spin polarisation. Input files for every calculation are included (INCAR, POSCAR, KPOINTS, lobsterin). Bonding analysis used LOBSTER, and oxidation states were assigned from maximally localised Wannier functions (Wannier90). Full details are given in the associated article and in README.md.
Technical details and requirements:
All DFT calculations, including those used to collect the AIMD trajectories, were performed with the Vienna Ab Initio Simulation Package (VASP). The PDOS and ICOBIs for all configurations were computed using the Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) code. Maximally localised Wannier functions were calculated with the Wannier90 software. The vast majority of the data in this archive is either human-readable or easily parsed by readily available Python packages. For visualisation of the Wannier isosurfaces, the `xsf` files can be opened by various freely available software packages such as VESTA and XCrySDen.
Methodology link:
Documentation Files
README.md
text/plain (7kB)
Creative Commons: Attribution 4.0
Contains details regarding directory structure, included files, script usage and miscellaneous additional notes.
Funders
Faraday Institution
https://doi.org/10.13039/100017146
CatMat – Next Generation Li-ion Cathode Materials
FIRG016
Faraday Institution
https://doi.org/10.13039/100017146
CATMAT phase 2
FIRG063
Faraday Institution
https://doi.org/10.13039/100017146
Michael HPC
FIRG030
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
High End Computing Materials Chemistry Consortium
EP/R029431/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
GW4 Tier-2 HPC Centre for Advanced Architectures
EP/T022078/1
Royal Society
https://doi.org/10.13039/501100000288
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329
Royal Society
https://doi.org/10.13039/501100000288
Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
URF\R\191006
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
High End Computing Materials Chemistry Consortium
EP/X035859
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
UK Materials and Molecular Modelling Hub
EP/P020194/1
Publication details
Publication date: 23 September 2026
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01647
URL for this record: https://researchdata.bath.ac.uk/1647
Related papers and books
Related datasets and code
Taylor, P. J., McColl, K., Islam, M. S., and Morgan, B. J., 2026. Analysis code and extracted data for "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4". Version v1.0.0. Zenodo. Available from: https://doi.org/10.5281/ZENODO.22919538.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Benjamin Morgan
Faculty of Science
Chemistry
