Phase diagram of FeCoB with Orb v3 conservative inf MPA; eabovehull: 0.015058 eV/atom; predicted_stable: True

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.1150 eV; energy change = -11.8739 eV; symmetry: P-1 → Fmmm

Crystal structure for Fe2Co2B2 generated by GPSK-300 (3-channel reciprocal-space DiT). 6 sites, min distance 1.835A, selected from 22 candidates.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -149.0620 eV; energy change = -481.2718 eV; symmetry: P1 → P1

Crystal structure for Fe15Ni1N2 generated by GPSK-300 (3-channel reciprocal-space DiT). 18 sites, min distance 0.798A, selected from 5 candidates.

Phase diagram of Fe3CoB2 with Orb v3 conservative inf MPA; eabovehull: 0.009468 eV/atom; predicted_stable: True

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -47.5801 eV; energy change = -29.2207 eV; symmetry: P1 → Fmm2

Crystal structure for Fe3CoB2 generated by GPSK-300 (3-channel reciprocal-space DiT). 6 sites, min distance 1.16A, selected from 13 candidates.

Phase diagram of Fe6CoSi with Orb v3 conservative inf MPA; eabovehull: 0.047182 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiCrSi with Cr on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator extension: testing Cr (d⁴/d⁵) against the non-monotonic 3d collapse pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiVSi with V on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator matrix extension: testing V (d³) against the non-monotonic 3d pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.4289 eV; energy change = -0.5039 eV; symmetry: F-43m → F-43m