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PO_4984444993635973983348157 | 4984444993635973983348157790083628166636973935255999775373889770309869478972127760274745392133299485044009167059217349565610523654123740128737379115511734 | 2025-04-17T18:16:17 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.537939 | [
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PO_4615817572787001432558699 | 4615817572787001432558699067822702241764909690050610535720585036500222819167202629521731628844417500155358355640012630478164668803996273942666867906850813 | 2025-04-16T18:52:56 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.725114 | [
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[
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PO_4646568919223899744564139 | 464656891922389974456413987428038766998482444179612410002165113612395352336098234853824853353600808823893207434592536153273962471971700938753321482270287 | 2025-04-16T17:54:28 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -57.168486 | [
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[
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PO_4629491156145488632509619 | 4629491156145488632509619499457485117239753192045922880657682972162744585835129646818231135887504477962147014923629107198460952764357333933078292139907891 | 2025-04-16T22:03:29 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -28.740675 | [
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[
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PO_4630107288579889114268574 | 4630107288579889114268574985772637372303888882629170707069523489848410341894411550004299140414883658814757338445382184177533604610799040558181521291588253 | 2025-04-16T21:21:56 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -59.39137 | [
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[
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[
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PO_4663532089775277704846373 | 4663532089775277704846373966435141108283743205683506980737074080681436409475455469024218689613686802777113173232163936514468412893021614550155084694502871 | 2025-04-16T19:00:21 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | 0.021028 | [
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PO_4661551029895826630951099 | 4661551029895826630951099104066616639387219032083755562622135823357306809953310582316695480223925821534337638182675173234918488131158248690898923319042283 | 2025-04-16T17:25:18 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -270.582147 | [
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PO_4702889002604186406926382 | 4702889002604186406926382744336453995071889552794103908642674650538128028015015987246185424632488547232586386022299751751115277974576837369014722693396488 | 2025-04-16T21:22:14 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -28.931114 | [
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PO_1063704592100440262082799 | 10637045921004402620827996440813981845181742812545283934930437007732771616603070338762091636390223766189067032913891651742343563859112326696978577515424607 | 2025-04-16T18:55:31 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.530131 | [
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[
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End of preview. Expand in Data Studio
Cite this dataset
Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2
Cite this dataset
Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2This 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_48yn17885mdi_0
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Dataset Name
pure magnesium DFT PRM2020
Description
This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energies, stable stacking fault, decohesion, relaxed surfaces, dimer, corner and rod, and vacancy configurations of Mg.
Dataset authors
Binglun Yin, Markus Stricker, W. A. Curtin
Publication
https://doi.org/10.1103/PhysRevMaterials.4.103602
Original data link
https://doi.org/10.24435/materialscloud:8f-1s
License
CC-BY-4.0
Number of unique molecular configurations
405
Number of atoms
10730
Elements included
Mg
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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