4mo

Fe12N2 chemeleon gen_0 - relaxed - 2x2x2 supercell

Name: Fe12N2 chemeleon gen_0 - relaxed - 2x2x2 supercell
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Supercell 2x2x2 of Fe6N (Space group: P1, 8 symmetry operations)

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.cif file

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Fe12N2 chemeleon gen_0 - relaxed
.cif file
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -114.7984 eV; energy change = -1.2879 eV; symmetry: P1 → P1
4mo

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