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.
Crystal structure for Fe25Co10 generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 2.131A, bonds/atom 1.25, selected from 8 candidates.
Crystal structure for MnFe2 generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 2.614A, bonds/atom 0.5, selected from 3 candidates.
Crystal structure for Y2Mn2O7 generated by GPSK-05 (v12 periodic DiT + AdaLN). 32 sites, min distance 2.41A, bonds/atom 0.69, selected from 3 candidates.
Crystal structure for YMn2O7 generated by GPSK-05 (v12 periodic DiT + AdaLN). 48 sites, min distance 2.473A, bonds/atom 0.5, selected from 3 candidates.
Crystal structure for SiO2 generated by GPSK-05 (v12 periodic DiT + AdaLN). 56 sites, min distance 1.663A, bonds/atom 1.43, selected from 3 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -331.6989 eV; energy change = -98.4382 eV; symmetry: P1 → P1
Crystal structure for Fe16N2 generated by GPSK-05 (v12 periodic DiT + AdaLN). 40 sites, min distance 2.366A, bonds/atom 1.2, selected from 3 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -391.7631 eV; energy change = -153.1156 eV; symmetry: P1 → P1
Crystal structure for Fe20N5 generated by GPSK-05 (v12 periodic DiT + AdaLN). 48 sites, min distance 1.919A, bonds/atom 0.83, selected from 8 candidates.