Configuration Set
Ni_AIMD_NVT__CS_2bkg2wlll7m0_0
| Name | Ni_AIMD_NVT |
|---|---|
| Extended ID | Ni_AIMD_NVT__CS_2bkg2wlll7m0_0 |
| Description | NVT ab initio molecular dynamics (AIMD) simulations of the bulk supercells performed at 300 K and 0.5x, 0.9x, 1.5x, and 2.0x of the melting point of each element with a time step of 2 fs. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20 000 time steps. A total of 20 snapshots were obtained from the subsequent production run in each AIMD simulation at an interval of 0.1 ps. |
| Elements |
Ni (100.0%) |
| Number of Configurations | 16 |
| Number of Atoms | 1,724 |
| Configurations |
CO_753742745274289051 CO_2020120000577632191 CO_1699904717650846877 CO_1344954310685891698 CO_62814154037163421 CO_1238833457781233682 CO_249210389696560095 CO_634005616335512321 CO_376373799109165018 CO_1832968469914017790 CO_668861593174624513 CO_2238366009421900514 |
| Datasets |
DS_zjkz9664bapl_0 |
| ColabFit ID | CS_2bkg2wlll7m0_0 |
| Files | colabfitspec.json |
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