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PO_1000006515771953260714686 | 10000065157719532607146864138214665397109662543460035932105092319439469249624348736534358203228686867955301810604104122861049693480039004777528929967904221 | 2025-04-16T18:24:30 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -140.203572 | [
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PO_1000014611527473463030789 | 10000146115274734630307897728374327474511335794786722043180964746266578952876257986215659568075762435805950026859716970953661716364558454166800278958192831 | 2025-04-17T18:48:22 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -329.419559 | [
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PO_1000058949269259649956886 | 10000589492692596499568866960691137566329798740472769366658517996831236646212898641487926336091319482727112802908284482500212077328743925964808241123810840 | 2025-04-16T20:09:39 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -192.233718 | [
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PO_1000001473753339939889298 | 10000014737533399398892981199259393018655070916476704422186909462686715285548690722736427267740713562500684620527649244475934317040063237254366983196263254 | 2025-04-16T18:46:47 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -216.405793 | [
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PO_1000088322590292218327996 | 10000883225902922183279969162103669326644369193047578909652259947350943389427165068254380013405344888535516148103044086730158751725455202816486955935802382 | 2025-04-16T15:40:09 | DS_70btumen3361_0 | 1 | VASP | DFT-PBE | -296.640655 | [
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End of preview. Expand in Data Studio
Cite this dataset
Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27
Cite this dataset
Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27This 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_70btumen3361_0
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Dataset Name
a-AlOx JCP 2020
Description
This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data and ii) additional reference data. Ab initio calculations were performedwith the Vienna Ab initio Simulation Package. The projector augmented wave method was used to treat the atomic core electrons,and the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation was used to describe the electron-electron interactions. The cutoff energy for the plane-wave basis set was set to 550 eV during the ab initio calculation. The obtained reference database includes the DFT energies of 41,203 structures. The supercell size of the AlOx reference structures varied from 24 to 132 atoms. K-point values are given for structures with: Al0, Al12, Al24, Al48 and Al192.
Dataset authors
Wenwen Li, Yasunobu Ando, Satoshi Watanabe
Publication
https://doi.org/10.1063/5.0026289
Original data link
https://doi.org/10.24435/materialscloud:y1-zd
License
CC-BY-4.0
Number of unique molecular configurations
123560
Number of atoms
4541194
Elements included
Al, O
Properties included
energy, atomic forces
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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