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Fe2CoC (P4/mmm) - relaxed - doped N 5.0% · Files on Ouro

11d

Fe2CoC (P4/mmm) - relaxed - doped N 5.0%

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

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.cif file

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Create interstitially doped structure

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Fe2CoC (P4/mmm) - relaxed
.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.6094 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
11d

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Fe2CoC (P4/mmm) - relaxed - doped N 5.0% - relaxed
.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -263.1562 eV; energy change = -147.8727 eV; symmetry: P4mm → P1
11d