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DOE OSTI · 1762742

FePt 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 (FePt) binary alloy with body-centered cubic (BCC) structure. The configurations span all the compositions from 0%Fe - 100% Pt through 100%Fe - 0% Pt. 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 SCIENCE75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYalloyfirst principlesmachine learning

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Lupo Pasini, Massimiliano, Eisenbach, Markus. 2021-02-15. FePt binary alloy with 32 atoms - LSMS-3 data. https://doi.org/10.13139/olcf%2F1762742

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