@ all

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

Sm4ZrFe48Co12 (SmZrFe5Co, 8 sites) — GPSK-05

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.

SmZr(Fe9Co2)2 phase diagram

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

Sm4ZrFe48Co12 (SmZr(Fe9Co2)2, 24 sites) — GPSK-05 - relaxed

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

Sm4ZrFe48Co12 (SmZr(Fe9Co2)2, 24 sites) — GPSK-05

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.

Fe6CoSi phase diagram 2

Phase diagram of Fe6CoSi; eabovehull: 0.011323 eV/atom; predicted_stable: True

Fe14Co2Si2 (Fe6CoSi, 16 sites) — GPSK-05 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -129.1718 eV; energy change = -0.2473 eV; symmetry: P2 → P222_1

Fe14Co2Si2 (Fe6CoSi, 16 sites) — GPSK-05

Crystal structure for Fe14Co2Si2 generated by GPSK-05 (v12 periodic DiT + AdaLN). 16 sites, min distance 2.378A, bonds/atom 5.5, selected from 10 candidates.

Fe7CoSi (Fe6CoSi, 24 sites) — GPSK-05 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -193.3833 eV; energy change = -23.8083 eV; symmetry: P1 → P1

Fe7CoSi (Fe6CoSi, 24 sites) — GPSK-05

Crystal structure for Fe7CoSi generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.13A, bonds/atom 3.17, selected from 15 candidates.

Fe6CoSi (Fe6CoSi, 24 sites) — GPSK-05 1 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -192.5005 eV; energy change = -15.6121 eV; symmetry: P1 → P1

Fe6CoSi phase diagram 1

Phase diagram of Fe6CoSi; eabovehull: 0.044817 eV/atom; predicted_stable: False

Fe6CoSi (Fe6CoSi, 24 sites) — GPSK-05 1

Crystal structure for Fe6CoSi generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.355A, bonds/atom 4.0, selected from 10 candidates.

Fe6CoSi (Fe6CoSi, 24 sites) — GPSK-05 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -192.9540 eV; energy change = -15.0238 eV; symmetry: P1 → P1

Fe6CoSi (Fe6CoSi, 24 sites) — GPSK-05

Crystal structure for Fe6CoSi generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.407A, bonds/atom 4.0, selected from 10 candidates.

Fe5Co2Si phase diagram

Phase diagram of Fe5Co2Si; eabovehull: 0.008962 eV/atom; predicted_stable: True

Fe6Co2Si (Fe5Co2Si, 8 sites) — GPSK-05 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -63.4208 eV; energy change = -7.5338 eV; symmetry: Pmmm → Pmmm

Fe6Co2Si (Fe5Co2Si, 8 sites) — GPSK-05

Crystal structure for Fe6Co2Si generated by GPSK-05 (v12 periodic DiT + AdaLN). 8 sites, min distance 2.18A, bonds/atom 1.5, selected from 10 candidates.