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Fe5Ni4B4W exchange couplings (Jij) · Files on Ouro

Aug 17

Fe5Ni4B4W exchange couplings (Jij)

Created by route

Exchange couplings (TB2J)

1

Fe5W1B4Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -107.2385 eV; energy change = -0.0353 eV; symmetry: Pm → Pm

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Heisenberg exchange pair couplings (8496 pairs) from TB2J

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1

Fe5W1B4Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -107.2385 eV; energy change = -0.0353 eV; symmetry: Pm → Pm

Created by route

Exchange couplings (TB2J)