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Part 1: Document Description
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Citation |
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Title: |
Cubic LLZO DFT Database (with 11_45 Li site occupancy) |
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Identification Number: |
doi:10.7910/DVN/CZPSYC |
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Distributor: |
Harvard Dataverse |
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Date of Distribution: |
2024-12-19 |
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Version: |
2 |
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Bibliographic Citation: |
Yang, Jack, 2024, "Cubic LLZO DFT Database (with 11_45 Li site occupancy)", https://doi.org/10.7910/DVN/CZPSYC, Harvard Dataverse, V2 |
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Citation |
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Title: |
Cubic LLZO DFT Database (with 11_45 Li site occupancy) |
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Identification Number: |
doi:10.7910/DVN/CZPSYC |
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Authoring Entity: |
Yang, Jack (The University of New South Wales (UNSW)) |
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Distributor: |
Harvard Dataverse |
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Access Authority: |
Yang, Jack |
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Depositor: |
Yang, Jack |
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Date of Deposit: |
2024-12-11 |
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Holdings Information: |
https://doi.org/10.7910/DVN/CZPSYC |
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Study Scope |
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Keywords: |
Chemistry, Physics |
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Abstract: |
This database contains data for all cubic phase LLZO with a specific Li 24d:96h site occupancy ratio of 11:45. These data can be used for training AI models for atomistic modelling. The starting structures are obtained from the paper:J. Phys. Chem. Lett. 2023, 14, 10257−10262 More specifically, this set contains 65,958 structures in total, and DFT optimisations were only conducted on 19333 structures of them, which are deposited here with file name set_*.tar.gz |
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Other Study Description Materials |
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