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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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| 2025-04-16T16:33:13
|
DS_326i4urabisb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -42,552.320445
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O48Si24
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O2Si
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A2B
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data/MD/1155/MD_5476598583273925664831155.json
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PO_4960247516784798464977401
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| 2025-04-16T21:12:08
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DS_326i4urabisb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -56,729.759167
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DS_326i4urabisb_0
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true
] |
O48Si24
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
8,
14,
14,
14,
8,
8,
8,
8,
8,
8,
14,
8,
8,
14,
14,
8,
8,
8,
8,
8,
8,
14,
14,
8,
8,
14,
8,
14,
8,
8,
8,
8,
8,
8,
8,
14,
14,
8,
14,
8,
8,
14,
14,
8,
8,
8,
8,
8,
14,
8,
14,
8,
14,
14,
8,
8,
14,
14,
8,
8,
8,
8,
14,
8,
8,
8,
14,
14,
8,
8,
8,
8
] | 72
| 2
| 0
|
[
0,
0,
0
] |
[
"Unified_training_set_SiO2_1048"
] | null |
data/MD/1155/MD_5476598583273925664831155.json
| null | null | null |
{"input": {"kinetic-energy-cutoff": {"val": 1224, "units": "eV"}, "kpoint-scheme": "Monkhorst-Pack", "kpoints": "11x11x11"}, "hash": "5476598583273925664831155153614252664157567811270744151189851576418873404778100729115410987417554553433415600039180261354558594787982382848158234412771987", "id": "MD_5476598583273925664831155"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. MTPu 2023. ColabFit, 2024. https://doi.org/10.60732/41115bd2
Cite this dataset
Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. MTPu 2023. ColabFit, 2024. https://doi.org/10.60732/41115bd2This 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_326i4urabisb_0
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https://materials.colabfit.org
Dataset Name
MTPu 2023
Description
A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.
Dataset authors
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland
Publication
https://doi.org/10.1038/s41524-024-01390-8
Original data link
https://gitlab.com/Kazongogit/MTPu
License
CC-BY-4.0
Number of unique molecular configurations
1061
Number of atoms
71594
Elements included
O, Si
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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