Configuration Set
Mo_AIMD_NVT__CS_eu7xx8t2n1dz_0
| Name | Mo_AIMD_NVT |
|---|---|
| Extended ID | Mo_AIMD_NVT__CS_eu7xx8t2n1dz_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 |
Mo (100.0%) |
| Number of Configurations | 15 |
| Number of Atoms | 807 |
| Configurations |
CO_1352481865648368345 CO_371996997998153926 CO_713642912173945231 CO_805573653196107992 CO_1284611792709970211 CO_2073063881917289191 CO_423971292861367644 CO_1605506965968703334 CO_1780884347470149164 CO_1710895333311044137 CO_959689876081465716 CO_104854654834387096 |
| Datasets |
DS_l0b6iq3no012_0 |
| ColabFit ID | CS_eu7xx8t2n1dz_0 |
| Files | colabfitspec.json |
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