CuAu binary alloy with 32 atoms - LSMS-3 data

10.13139/OLCF/1765349

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (CuAu) binary alloy with face-centered cubic (FCC) structure. The configurations span all the compositions from 0%Cu - 100% Au through 100%Cu - 0% Au. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020. 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

Published: 2021-02-15 13:16:29 Download Dataset

Dataset Properties

Field Value
Authors
  • Lupo Pasini, Massimiliano 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/OLCF/1765349 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.