Dataset
Mg_edmonds_2022
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| Name | Mg_edmonds_2022 |
|---|---|
| Extended ID | Mg_edmonds_2022__Poul__DS_caktb6z8yiy7_0 |
| Description | 16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory. |
| Authors |
Marvin Poul |
| DOI |
10.60732/4b13be86
https://commons.datacite.org/doi.org/10.60732/4b13be86 https://doi.datacite.org/dois/10.60732%2F4b13be86 https://doi.org/10.60732/4b13be86 Cite as: Poul, M. "Mg edmonds 2022." ColabFit, 2023. https://doi.org/10.60732/4b13be86. 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 | 16,874 |
| Number of Atoms | 78,617 |
| Links |
https://doi.org/10.17617/3.A3MB7Z https://doi.org/10.1103/PhysRevB.107.104103 |
| Configuration Sets by Name |
mg_edmonds_2022_CellMin — Configurations from mg_edmonds_2022 in CellMin dataset mg_edmonds_2022_Everything — Configurations from mg_edmonds_2022 in Everything dataset (defined by dataset author) mg_edmonds_2022_EverythingNoShear — Configurations from mg_edmonds_2022 in EverythingNoShear dataset mg_edmonds_2022_Hydro — Configurations from mg_edmonds_2022 in Hydro dataset mg_edmonds_2022_IntMin — Configurations from mg_edmonds_2022 in IntMin dataset mg_edmonds_2022_RandSPG — Configurations from mg_edmonds_2022 in RandSPG dataset mg_edmonds_2022_Rattle — Configurations from mg_edmonds_2022 in Rattle dataset mg_edmonds_2022_Shear — Configurations from mg_edmonds_2022 in Shear dataset mg_edmonds_2022_VolMin — Configurations from mg_edmonds_2022 in VolMin dataset |
| Configuration Sets by ID |
CS_6p47b3vouute_0 CS_bkf6fd914z4a_0 CS_c3cyquqgz013_0 CS_gnbryp2gc2aa_0 CS_jkt3srf7smdy_0 CS_jxv8o9xyfiv8_0 CS_sy0x1ztw9v6k_0 CS_t2zabqyncy36_0 CS_xf4rabituygf_0 |
| Calculated Properties | |
| ColabFit ID | DS_caktb6z8yiy7_0 |
| Files | colabfitspec.json |
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