Configuration Set


Name Si_vacancy
Extended ID Si_vacancy__CS_9tzpx8zh9rjo_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 Si (99.43%)
H (0.57%)
Number of Configurations 64
Number of Atoms 4,361
Datasets DS_aqo7zlicjgcq_0
ColabFit ID CS_9tzpx8zh9rjo_0
Files colabfitspec.json

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