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

Name: Fe2CoC (P4/mmm) - relaxed - doped N 5.0%
Creator: will
License: https://en.wikipedia.org/wiki/All_rights_reserved

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

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.cif file

1 input asset

.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
3mo

1 derivative asset

.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -263.1562 eV; energy change = -147.8727 eV; symmetry: P4mm → P1
3mo

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