Dataset
pure_magnesium_DFT_PRM2020
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| Name | pure_magnesium_DFT_PRM2020 |
|---|---|
| Extended ID | pure_magnesium_DFT_PRM2020__Yin-Stricker-Curtin__DS_48yn17885mdi_0 |
| 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. |
| Authors |
Binglun Yin Markus Stricker W. A. Curtin |
| DOI |
10.60732/28f038f2
https://commons.datacite.org/doi.org/10.60732/28f038f2 https://doi.datacite.org/dois/10.60732%2F28f038f2 https://doi.org/10.60732/28f038f2 Cite as: Yin, B., Stricker, M., and Curtin, W. A. "pure magnesium DFT PRM2020." ColabFit, 2024. https://doi.org/10.60732/28f038f2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Mg (100.0%)
|
| Number of Configurations | 405 |
| Number of Atoms | 10,730 |
| Publication Link | https://doi.org/10.1103/PhysRevMaterials.4.103602 |
| Data Source Link | https://doi.org/10.24435/materialscloud:8f-1s |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_48yn17885mdi_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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