Mn2GaFe (Pm) - relaxed - doped B 5.0%

Name: Mn2GaFe (Pm) - relaxed - doped B 5.0%
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Interstitially doped with B at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2

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.cif file

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Mn2GaFe (Pm) - relaxed
.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8719 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
13d

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Mn2GaFe (Pm) - relaxed - doped B 5.0% - relaxed
.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8905 eV; energy change = -3.2792 eV; symmetry: Pm → Amm2
8d
Mn2GaFe (Pm) - relaxed - doped B 5.0% - relaxation animation
Video file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8914 eV; energy change = -3.2800 eV; symmetry: Pm → Amm2
9d