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DOE OSTI · 1765349

CuAu binary alloy with 32 atoms - LSMS-3 data

Lupo Pasini, Massimiliano·Eisenbach, Markus
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Abstract

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

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36 MATERIALS SCIENCE71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYalloyfirst principlesmachine learning

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Lupo Pasini, Massimiliano, Eisenbach, Markus. 2021-02-15. CuAu binary alloy with 32 atoms - LSMS-3 data. https://doi.org/10.13139/olcf%2F1765349

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