Dataset

LiTiO_Science_2020



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Name LiTiO_Science_2020
Extended ID LiTiO_Science_2020_ChenSeo__DS_0pv4lpmx2ov3_0
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.
Authors Tina Chen
Dong-hwa Seo
Elements Li (23.05%)
O (54.3%)
Ti (22.62%)
Be (0.03%)
Number of Data Objects 849
Number of Configurations 849
Number of Atoms 150,105
Links https://doi.org/10.1126/science.aax3520
https://doi.org/10.24435/materialscloud:2020.0006/v1
Configuration Sets by Name LiTiO_Science_2020_Li4Ti5O12 — Configurations of Li4Ti5O12 from LiTiO_Science_2020 dataset.
LiTiO_Science_2020_Li5Ti5O12 — Configurations of Li5Ti5O12 from LiTiO_Science_2020 dataset.
LiTiO_Science_2020_Li6Ti5O12 — Configurations of Li6Ti5O12 from LiTiO_Science_2020 dataset.
LiTiO_Science_2020_Li7Ti5O12 — Configurations of Li7Ti5O12 from LiTiO_Science_2020 dataset.
LiTiO_Science_2020_Li4Ti5O12_add_Li — Configurations of Li4Ti5O12 with an additional Li from LiTiO_Science_2020 dataset
LiTiO_Science_2020_Li5Ti5O12_add_Li — Configurations of Li5Ti5O12 with an additional Li from LiTiO_Science_2020 dataset
LiTiO_Science_2020_Li7Ti5O12_minus_Li — Configurations of Li7Ti5O12 with a Li vacancy from LiTiO_Science_2020 dataset
Configuration Sets by ID CS_avcjm5oicgkp_0
CS_rv64kgg41wmo_0
CS_2tnozkft7ly7_0
CS_ffsqigsd4646_0
CS_c2clwh882l5f_0
CS_5q1l5z2iypvc_0
CS_6hw6lexiv91t_0
Data Objects
ColabFit ID DS_0pv4lpmx2ov3_0
Files colabfitspec.json

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