NequIP-OAM-XL relaxed structure (200 steps, E = -266.884 eV)

Phase diagram of Fe6CoSi; eabovehull: 0.047182 eV/atom; predicted_stable: False

Simulated XRD pattern using CuKa radiation; 169 peaks retained between 10.0° and 90.0° 2θ.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -251.2415 eV; energy change = -28.9562 eV; symmetry: P1 → P1

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 1.947A, bonds/atom 3.25, selected from 15 candidates.

Phase diagram of SmZr(Fe9Co2)2; eabovehull: 0.146667 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -191.9097 eV; energy change = -11.5117 eV; symmetry: P1 → Cm

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.155A, bonds/atom 3.33, selected from 13 candidates.

Phase diagram of SmZrFe11Co3; eabovehull: 0.215674 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -125.5477 eV; energy change = -6.2920 eV; symmetry: P1 → P2/m

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 16 sites, min distance 2.184A, bonds/atom 4.0, selected from 15 candidates.

Phase diagram of SmZrFe11Co3; eabovehull: 0.217570 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -125.5175 eV; energy change = -2.4097 eV; symmetry: Pm → Pmmm

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 16 sites, min distance 2.498A, bonds/atom 4.62, selected from 12 candidates.

Phase diagram of SmZrFe5Co; eabovehull: 0.310824 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -61.2415 eV; energy change = -4.9212 eV; symmetry: P1 → Cm

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 8 sites, min distance 2.445A, bonds/atom 1.5, selected from 13 candidates.

Phase diagram of SmZr(Fe9Co2)2; eabovehull: 0.130337 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -192.3016 eV; energy change = -28.5556 eV; symmetry: P1 → Cmm2

Crystal structure for Sm4ZrFe48Co12 generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 1.974A, bonds/atom 2.83, selected from 10 candidates.