Configuration Set
Ni_vacancy__CS_2vwpn9xv3pvz_0
| Name | Ni_vacancy |
|---|---|
| Extended ID | Ni_vacancy__CS_2vwpn9xv3pvz_0 |
| Description | NVT AIMD simulations of the bulk supercells with a single vacancy performed at 300 K and 2.0x of the melting point of each element. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20,000 time steps. A total of 40 snapshots were obtained from the subsequent production run of each AIMD simulation at an interval of 0.1 ps. |
| Elements |
Ni (100.0%) |
| Number of Configurations | 36 |
| Number of Atoms | 3,852 |
| Configurations | |
| Datasets |
DS_p0t392lmfll6_0 |
| ColabFit ID | CS_2vwpn9xv3pvz_0 |
| Files | colabfitspec.json |
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