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Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523
Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0pv4lpmx2ov3_0
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Dataset Name
LiTiO Science 2020
Description
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier.
Dataset authors
Tina Chen, Dong-hwa Seo
Publication
https://doi.org/10.1126/science.aax3520
Original data link
https://doi.org/10.24435/materialscloud:2020.0006/v1
License
CC-BY-4.0
Number of unique molecular configurations
848
Number of atoms
149914
Elements included
Be, Li, O, Ti
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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