FeSi binary alloy electronic structure low-Si dataset (1024 atoms)
- ORNL-OLCF
This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- Office of Science (SC)
- Contributing Organization:
- Oak Ridge Leadership Computing Facility (OLCF)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1765080
- Country of Publication:
- United States
- Language:
- English
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