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.
Crystal structure for GaAs generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.565A, bonds/atom 0.67, selected from 5 candidates.
Crystal structure for BaTiO3 generated by GPSK-05 (v12 periodic DiT + AdaLN). 72 sites, min distance 2.308A, bonds/atom 1.0, selected from 3 candidates.
Supercell 2x2x2 of FeCoNi (Space group: P1, 8 symmetry operations)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -170.7011 eV; energy change = -55.6769 eV; symmetry: P1 → P1
Crystal structure for FeNiCo generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 1.811A, bonds/atom 2.0, selected from 8 candidates.
Crystal structure for BaTiO3 generated by GPSK-05 (v12 periodic DiT + AdaLN). 48 sites, min distance 2.034A, bonds/atom 1.67, selected from 5 candidates.
Crystal structure for FePt generated by GPSK-05 (v12 periodic DiT + AdaLN). 40 sites, min distance 1.573A, bonds/atom 0.4, selected from 3 candidates.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -162.8426 eV; energy change = -84.4556 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -369.5305 eV; energy change = -134.6429 eV; symmetry: P1 → P1
Crystal structure for FeCoNiPt generated by GPSK-05 (v12 periodic DiT + AdaLN). 24 sites, min distance 2.554A, lattice 12.602x12.27x22.035A.
Crystal structure for BaTiO3 generated by GPSK-05 (v12 periodic DiT + AdaLN). 48 sites, min distance 1.997A, lattice 9.646x11.45x16.613A.
Crystal structure for FePt generated by GPSK-05 (v12 periodic DiT + AdaLN). 40 sites, min distance 2.533A, lattice 9.789x14.304x10.147A.