NequIP-OAM-XL relaxed structure (13 steps, E = -15.389 eV)

NequIP-OAM-XL relaxed structure (2 steps, E = -11.481 eV)

NequIP-OAM-XL relaxed structure (2 steps, E = -11.481 eV)

Fe3N (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

FeCo (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

Fe2O3 (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

Phase diagram of MnBi; eabovehull: 0.776356 eV/atom; predicted_stable: False

MnBi (auto-selected SG: P-31m #162, calculated SG: P6/mmm #191, optimized: 5 steps, cell relaxed (isotropic))

Predicted CIF from PXRD generated with deCIFer

Crystal structure for FeN generated by GPSK-01 (1.2B DiT). 27 sites, min distance 1.614A.

Crystal structure for FeN generated by GPSK-01 (1.2B DiT). 23 sites, min distance 1.884A.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -526.0489 eV; energy change = -223.2886 eV; symmetry: P1 → P1

Crystal structure for Ba2MnNiO6 generated by GPSK-01 (1.2B DiT). 92 sites, min distance 1.515A.

Crystal structure for SiO2 generated by GPSK-01 (1.2B DiT). 29 sites, min distance 1.89A.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -161.2121 eV; energy change = -90.8837 eV; symmetry: P1 → P1

Crystal structure for FeCoNi generated by GPSK-01 (1.2B DiT). 24 sites, min distance 1.252A.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -170.7902 eV; energy change = -73.8972 eV; symmetry: P1 → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -674.4514 eV; energy change = -133.4282 eV; symmetry: P1 → P1

Crystal structure for FeNiCoPt generated by GPSK-01 (1.2B DiT). 25 sites, min distance 1.115A.