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DS_t8goqf2uglhj_0
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DFT-PBE+U
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A23B8C8
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1002201907513165227438015
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| 2025-04-16T21:22:14
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DS_t8goqf2uglhj_0
| 1
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Quantum ESPRESSO
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DFT-PBE+U
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DS_t8goqf2uglhj_0
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DS_t8goqf2uglhj_0
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DFT-PBE+U
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DFT-PBE+U
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La8Mn8O23
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A23B8C8
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DS_t8goqf2uglhj_0
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DS_t8goqf2uglhj_0
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DS_t8goqf2uglhj_0
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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La8Mn8O23
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La8Mn8O23
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A23B8C8
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DS_t8goqf2uglhj_0
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Quantum ESPRESSO
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DFT-PBE+U
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La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
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[
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| 3
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|
[
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[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
End of preview. Expand
in Data Studio
Cite this dataset
Ricca, C., Niederhauser, N., and Aschauer, U. local polarization in oxygen-deficient LaMnO3 PRR2020. ColabFit, 2024. https://doi.org/10.60732/9772459c
Cite this dataset
Ricca, C., Niederhauser, N., and Aschauer, U. local polarization in oxygen-deficient LaMnO3 PRR2020. ColabFit, 2024. https://doi.org/10.60732/9772459cThis 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_t8goqf2uglhj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
local polarization in oxygen-deficient LaMnO3 PRR2020
Description
This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to explore strained and stoichiometric and oxygen-deficient LaMnO3.
Dataset authors
Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer
Publication
http://doi.org/10.1103/PhysRevResearch.2.042040
Original data link
https://doi.org/10.24435/materialscloud:m9-9d
License
CC-BY-4.0
Number of unique molecular configurations
4513
Number of atoms
174298
Elements included
Ba, La, Mn, O, Ti
Properties included
energy, atomic forces, cauchy stress
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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