FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

10.13139/ORNLNCCS/1765080

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

Published: 2021-02-15 12:56:36 Download Dataset

Dataset Properties

Field Value
Authors
  • Lupo Pasini, Massimiliano Oak Ridge National Laboratory
  • Reeve, Sam Oak Ridge National Laboratory
  • Samolyuk, German Oak Ridge National Laboratory
  • Ellis, Dean Oak Ridge National Laboratory
  • Eisenbach, Markus Oak Ridge National Laboratory
Project Identifier MAT020
Dataset Type ND Numeric Data
Subjects
  • 36 MATERIALS SCIENCE
  • 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
  • 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Keywords
  • machine learning
  • alloy
  • first principles
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.