Dataset
LiTiO_Science_2020
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| Name | LiTiO_Science_2020 |
|---|---|
| Extended ID | LiTiO_Science_2020__Chen-Seo__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 |
| DOI |
10.60732/03896523
https://commons.datacite.org/doi.org/10.60732/03896523 https://doi.datacite.org/dois/10.60732%2F03896523 https://doi.org/10.60732/03896523 Cite as: Chen, T., and Seo, D. "LiTiO Science 2020." ColabFit, 2024. https://doi.org/10.60732/03896523. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Be (0.03%) Li (23.05%) O (54.3%) Ti (22.62%) |
| Number of Configurations | 849 |
| Number of Atoms | 150,105 |
| Links |
https://doi.org/10.24435/materialscloud:2020.0006/v1 https://doi.org/10.1126/science.aax3520 |
| 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_2tnozkft7ly7_0 CS_5q1l5z2iypvc_0 CS_6hw6lexiv91t_0 CS_avcjm5oicgkp_0 CS_c2clwh882l5f_0 CS_ffsqigsd4646_0 CS_rv64kgg41wmo_0 |
| Calculated Properties | |
| ColabFit ID | DS_0pv4lpmx2ov3_0 |
| Files | colabfitspec.json |
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