Configuration Set
Si_AIMD_NVT__CS_wzpr5yc4mo4s_0
| Name | Si_AIMD_NVT |
|---|---|
| Extended ID | Si_AIMD_NVT__CS_wzpr5yc4mo4s_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 |
Si (100.0%) |
| Number of Configurations | 17 |
| Number of Atoms | 1,081 |
| Configurations |
CO_2114335854773614877 CO_508220324492108952 CO_605781003014699556 CO_471953311577120914 CO_206666616581747879 CO_2243985707332279814 CO_1498024850176937219 CO_649312977039022147 CO_273864219250488278 CO_425066229625210840 |
| Datasets |
DS_lvjng6g41bwy_0 |
| ColabFit ID | CS_wzpr5yc4mo4s_0 |
| Files | colabfitspec.json |
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