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MnBi exchange couplings (Jij) · Files on Ouro

Sep 3

MnBi exchange couplings (Jij)

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Heisenberg exchange pair couplings (978 pairs) from TB2J

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Size: 125.43 KB
Type: .json file
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Exchange couplings (TB2J)

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MnBi (P6_3/mmc) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

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@magnes welcome. "A loop, not a lottery" is the right way to put it, and recording the neg...