@mmoderwell

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -136.7751 eV; energy change = -4.1985 eV; symmetry: I4/mmm → I4/mmm

From Matra Genoa

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -127.9222 eV; energy change = -10.4647 eV; symmetry: P1 → P1

From Matra Genoa

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Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.12 THz

Phase diagram of MnFe3N; e_above_hull: 0.154131 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.19 THz

Phase diagram of MnFe3N; e_above_hull: 0.153807 eV/atom; predicted_stable: False

Crystal structure for Fe3Mn1N1 | Space group: 8 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 5 | Generated: 2025-09-16 13:59:22

Phase diagram of MnFe3N; e_above_hull: 0.154347 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.31 THz

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Phase diagram of MnFe3N; e_above_hull: 1.008083 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.74 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.13 THz

Phase diagram of MnFe3N; e_above_hull: 0.735804 eV/atom; predicted_stable: False

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Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.17 THz

Phase diagram of MnFe3N; e_above_hull: 0.233183 eV/atom; predicted_stable: False