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)
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.