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Phase diagram of Na2Co2TeO6 with Orb v3 conservative inf MPA; eabovehull: 0.442828 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -89.1739 eV; energy change = -12.3558 eV; symmetry: R-3c → Cc
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; energy change = -9.0879 eV; symmetry: R-3c → R3c
CrI3, R-3c, trigonal chromium halide. Ferromagnetic Kitaev candidate. Pymatgen-generated with proper coordinates.
alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates.
CrI3, R-3c, trigonal chromium halide. Ferromagnetic Kitaev candidate. Rebuilt with proper z coordinates.
alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Rebuilt with proper z coordinates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -240.5459 eV; energy change = -161.1819 eV; symmetry: R-3 → P1
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -129.8699 eV; energy change = -903.3837 eV; symmetry: C2/m → P1
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -122.2577 eV; energy change = -925.2682 eV; symmetry: C2/m → P1
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 173.4091 eV; energy change = -570.1531 eV; symmetry: C2/m → P1
BaCo2(AsO4)2, R-3, trigonal cobaltate honeycomb. Strong Kitaev exchange candidate.
CrI3, R-3, trigonal chromium halide. Ferromagnetic Kitaev candidate.
alpha-RuCl3, R-3, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate.
Li3Co2SbO6, C2/m, monoclinic cobaltate honeycomb. Ferromagnetic variant (arXiv:2605.27518).
Na3Co2SbO6, C2/m, monoclinic cobaltate honeycomb. Closest structural analog to Na2Co2TeO6.
Na2Co2TeO6, C2/m, monoclinic cobaltate honeycomb. Main subject of Li et al. (2026) Kitaev QSL paper.
Phase diagram of FeCuO2 with Orb v3 conservative inf MPA; eabovehull: 0.323791 eV/atom; predicted_stable: False
Phase diagram of Mn2AlB2 with Orb v3 conservative inf MPA; eabovehull: 4.645782 eV/atom; predicted_stable: False
Phase diagram of CaMnSi with Orb v3 conservative inf MPA; eabovehull: 0.073983 eV/atom; predicted_stable: False