Crystal structure for SmCo generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 2.05A, bonds/atom 1.75, selected from 10 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -188.3493 eV; energy change = -14.0503 eV; symmetry: P1 → P1
Crystal structure for FeCoN generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.048A, bonds/atom 6.0, selected from 10 candidates.
Phase diagram of FePt; eabovehull: 0.078364 eV/atom; predicted_stable: False
Phase diagram of Nd3Fe20B; eabovehull: 0.187804 eV/atom; predicted_stable: False
ICSD-anchored C14 MgZn₂-type CIF for Fe₂Si (predicted target, no ICSD reference). P6₃/mmc, Z=4. a=4.78 Å, c=7.79 Å, c/a≈1.630. Fe at 2a (0,0,0) + 2d (1/3,2/3,3/4), Si at 4f (1/3,2/3,z), z_Si=0.062.
ICSD-anchored C14 MgZn₂-type CIF for MnFeSi. P6₃/mmc, Z=4. a=4.78 Å, c=7.79 Å, c/a≈1.630. Mn at 2a (0,0,0), Fe at 2d (1/3,2/3,3/4), Si at 4f (1/3,2/3,z), z_Si=0.062.
Phase diagram of Bi2Se3; eabovehull: 0.026196 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -134.7232 eV; energy change = -14.6983 eV; symmetry: P-1 → P1
Crystal structure for Fe16N2 generated by GPSK-05 (v12 periodic DiT + AdaLN). 16 sites, min distance 2.101A, bonds/atom 4.0, selected from 5 candidates.
Supercell 2x2x2 of Nd3Fe20B (Space group: Pm, 16 symmetry operations)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -186.4495 eV; energy change = -19.2577 eV; symmetry: P1 → Pm
Crystal structure for Nd2Fe14B generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.415A, bonds/atom 4.0, selected from 20 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -236.9776 eV; energy change = -48.6784 eV; symmetry: P1 → Pmmn
Supercell 2x2x2 of FePt (Space group: P1, 8 symmetry operations)
Crystal structure for FePt generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 2.285A, bonds/atom 2.09, selected from 5 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -231.9151 eV; energy change = -395.6979 eV; symmetry: P1 → P1
Crystal structure for AlNiCo generated by GPSK-05 (v12 periodic DiT + AdaLN). 40 sites, min distance 1.224A, bonds/atom 5.5, selected from 20 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -353.9263 eV; energy change = -98.7474 eV; symmetry: P1 → P1
Crystal structure for Mn20Al10 generated by GPSK-05 (v12 periodic DiT + AdaLN). 48 sites, min distance 1.86A, bonds/atom 1.75, selected from 20 candidates.