FeSi binary alloy electronic structure low-Si dataset (1024 atoms)
10.13139/ORNLNCCS/1765080This 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
Published: 2021-02-15 12:56:36 Download DatasetDataset Properties
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Project Identifier | MAT020 |
Dataset Type | ND Numeric Data |
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Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Sponsoring Organizations | Office of Science (SC) |
Other Contributing Organizations | Oak Ridge Leadership Computing Facility (OLCF) |
DOE Contract | DE-AC05-00OR22725 |
Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/ORNLNCCS/1765080 is provided by the U.S. Department of Energy, project MAT020 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.