@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.11 THz

Phase diagram of Mn2Fe4Co3B; eabovehull: 0.189407 eV/atom; predicted_stable: False

Phase diagram of Mn2Fe4Co3B; eabovehull: 0.189322 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.09 THz

Phase diagram of Fe4Co4N; eabovehull: 0.756306 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.32 THz

Crystal structure for Fe4Co4N1 | Space group: 157 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 9 | Generated: 2025-09-19 12:19:57

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.84 THz

Phase diagram of MnFe3N; eabovehull: 0.130019 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.12 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -42.7392 eV; energy change = -0.3353 eV; symmetry: Pm-3m → Pm-3m

From Matra-Genoa

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -56.6280 eV; energy change = -3.2621 eV; symmetry: P1 → P1

From Matra-Genoa

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -56.0387 eV; energy change = -5.2385 eV; symmetry: P1 → Amm2

From Matra-Genoa

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -114.1038 eV; energy change = -6.0707 eV; symmetry: P1 → P1

From Matra-Genoa

Filtering results on the 3 million generated structures (Nbatch = 150, 000). Columns include sampling temperature T, successfully optimized structures Nopt, novel inserted structures Nnovel, and stable structures meeting thresholds of 0.001, 0.050, and 0.100 eV/atom.

Schematic overview of the invertible sequenced representation. (a) The structure is first decomposed into composition, stability, structure and lattice. (b) The structure is then further decomposed into a set of Wyckoff positions, uniquely identified by a set of Wyckoff identifiers. Optional free parameters are also included to make the representation coordinate-aware. (c) All previous information is gathered into a tokenenized and invertible sequence. The color of the tokens represent the type or the Wyckoff position for ease of visualization.