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Aug 17

Fe3Ni2BC spin-2 charge density

Created by route

Ground-state SCF

1

Fe6B2C2Ni4 — 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 = -104.5570 eV; energy change = -0.0563 eV; symmetry: Pm → Pm

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Gaussian cube spin channel 2 (SPIN2_CHG.cube)

Fe3Ni2BC spin-2 charge density · Files on Ouro

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1

Fe6B2C2Ni4 — 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 = -104.5570 eV; energy change = -0.0563 eV; symmetry: Pm → Pm

Created by route

Ground-state SCF