Configuration Set


Name Ge_vacancy
Extended ID Ge_vacancy__CS_o7vv3menqvg3_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 Ge (100.0%)
Number of Configurations 72
Number of Atoms 4,536
Datasets DS_ot3m0rxle8fs_0
ColabFit ID CS_o7vv3menqvg3_0
Files colabfitspec.json

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