Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.6285 eV; energy change = -0.5477 eV; not fully force/stress converged
Created by route
DFT structure relaxation
Fe12N (P1) - DFT relaxed
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.0997 eV; energy change = -2.1920 eV; symmetry: Pm → P1; not fully force/stress converged
Fe12N (P-1) - DFT relaxed
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.6584 eV; energy change = -0.0274 eV; symmetry: P1 → P-1; not fully force/stress converged
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature