This repository contains the structural files of various Lithium polysulfides molecules. The structures are provided in CIF, XSF, POSCAR, and Quantum Espresso input formats for compatibility with different computational chemistry and material science software.
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structures/: Directory containing all the structural files.Li2Sx_y.cif: CIF files for each polysulfide.Li2Sx_y.xsf: XSF files for each polysulfide.Li2Sx_y.POSCAR: POSCAR files for each polysulfide.Li2Sx_y.pwi: Quantum Espresso input files for each polysulfide.
Each file corresponds to a different lithium polysulfide, where
xandyindicate the specific polysulfide species (e.g., Li2S3_1, Li2S4_2).
You can use these files in various computational chemistry and material science software for simulations and analysis. Below are some examples:
- VASP: The POSCAR files can be directly used as input for VASP simulations.
- XCrySDen: XSF files are compatible with XCrySDen for visualization and further analysis.
- Quantum Espresso: The
.pwifiles can be used as input files for Quantum Espresso calculations. - Materials Studio: CIF files can be imported for visualization and further manipulation.
If you use these structures in your research, please consider citing the following articles:
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Khossossi, N., Panda, P. K., Singh, D., Shukla, V., Mishra, Y. K., Essaoudi, I., ... & Ahuja, R. (2020). Rational design of 2D h-BAs monolayer as advanced sulfur host for high energy density Li–S batteries. ACS Applied Energy Materials, 3(8), 7306-7317.
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Khossossi, N., Singh, D., Essaoudi, I., Ahuja, R., & Ainane, A. (2024). Unveiling the catalytic potential of two-dimensional boron nitride in lithium–sulfur batteries. Chemical Engineering Journal, 479, 147518.
If you have any questions or suggestions, please contact me at n.khossossi@tudelft.nl