EOS Data for Binary Element Structures (AFM Initialization) Using Quantum ESPRESSO
Published in Zenodo (CERN European Organization for Nuclear Research) • Nov 4, 2025
NobleIDNI4P96W83R53S81
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Abstract
This dataset presents Equation of States (EOS) calculations for binary element structures (FCC_B1, BCC_B2, Diamond (DIA), and L12) using Quantum ESPRESSO v6.8. The calculations were performed with the PBE exchange-correlation functional, Gaussian smearing (0.02 Ry), and spin polarization enabled. De...
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