Configuration Set
Mo_vacancy__CS_o7n8bmpq5vk3_0
| Name | Mo_vacancy |
|---|---|
| Extended ID | Mo_vacancy__CS_o7n8bmpq5vk3_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 |
Mo (100.0%) |
| Number of Configurations | 21 |
| Number of Atoms | 1,113 |
| Configurations | |
| Datasets |
DS_ppmaukeeyjct_0 |
| ColabFit ID | CS_o7n8bmpq5vk3_0 |
| Files | colabfitspec.json |
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