@mmoderwell

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -97.3349 eV; energy change = 0.0000 eV; symmetry: I4/mcm → I4/mcm

Fe2B (requested SG: I41/amd #141, calculated: I4/mcm #140, optimized: 400 steps, cell relaxed, symmetry refined)

Supercell 2x2x2 of Fe2B (Space group: I4/mmm, 128 symmetry operations)

Supercell 2x2x2 of Al2O3 (Space group: Pn-3m, 384 symmetry operations)

ABACUS variable-cell DFT-relaxed CIF

ABACUS variable-cell DFT-relaxed CIF

Co (best of 5 space groups, final: Pm-3m #221, optimized: 403 steps, cell relaxed, symmetry refined)

Fe (best of 5 space groups, final: Pm-3m #221, optimized: 403 steps, cell relaxed, symmetry refined)

Heisenberg exchange pair couplings (566 pairs) from TB2J

Crystal structure CIF fetched from Materials Project for mp-aaackwqs

Crystal structure CIF fetched from Materials Project for mp-aaabgizp

Crystal structure CIF fetched from Materials Project for mp-aaaciteb

Crystal structure CIF fetched from Materials Project for mp-aaabjyhc

Crystal structure CIF fetched from Materials Project for mp-aaacphzj

Crystal structure CIF fetched from Materials Project for mp-aaacrxtt

Crystal structure CIF fetched from Materials Project for mp-aaacphwj

Crystal structure CIF fetched from Materials Project for mp-aaacebod

Crystal structure CIF fetched from Materials Project for mp-aaackjfu

Crystal structure CIF fetched from Materials Project for mp-aaacrddp

Crystal structure CIF fetched from Materials Project for mp-aaaabhik