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Aug 15

Fe3(CoB)2 spin-2 charge density

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Aug 15

Fe3(CoB)2 spin-2 charge density

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Overview

Created by route

Ground-state SCF

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Connections

1

Inputs

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variant - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -108.3973 eV; energy change = -0.0109 eV; symmetry: P2/m → P2/m

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Gaussian cube spin channel 2 (SPIN2_CHG.cube)

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Size: 858.59 KB
Type: .cube file
Downloads: 0

Fe3(CoB)2 spin-2 charge density · Files on Ouro

No compatible actions yet

Created by route

Ground-state SCF

Connections

1

Inputs

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variant - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -108.3973 eV; energy change = -0.0109 eV; symmetry: P2/m → P2/m