Datasets:

colabfit
/

LiTiO_Science_2020

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: LiTiO Science 2020

Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523

This 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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https://materials.colabfit.org

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. If cs/ 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).

Cite this dataset Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523