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 |
| Links |
https://doi.org/10.24435/materialscloud:8f-1s https://doi.org/10.1103/PhysRevMaterials.4.103602 |
| Configuration Sets by Name |
pure_magnesium_DFT_PRM2020_bulk — Bulk Mg configurations from pure_magnesium_DFT_PRM2020 dataset pure_magnesium_DFT_PRM2020_GSFE_and_stable_SF — Generalized stacking fault energies and stable stacking fault Mg configurations from pure_magnesium_DFT_PRM2020 dataset pure_magnesium_DFT_PRM2020_decohesion_relaxed — Decohesion and relaxed surfaces of Mg from pure_magnesium_DFT_PRM2020 dataset pure_magnesium_DFT_PRM2020_dimer — Mg dimer configurations from pure_magnesium_DFT_PRM2020 dataset pure_magnesium_DFT_PRM2020_corner_rod — Corner and rod Mg configurations from pure_magnesium_DFT_PRM2020 dataset pure_magnesium_DFT_PRM2020_vacancy — Mg configurations with varying number of atoms from pure_magnesium_DFT_PRM2020 dataset |
| Configuration Sets by ID |
CS_cbgicuucgtcc_0 CS_iakqd6rfrubf_0 CS_lqhpk0akf38n_0 CS_ndq5bgq54ld1_0 CS_oxbhykip1tcf_0 CS_p4gldfst7zlz_0 |
| Calculated Properties | |
| ColabFit ID | DS_48yn17885mdi_0 |
| Files | colabfitspec.json |
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