Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -82.4163 eV; energy change = 0.0000 eV; symmetry: P-1 → P-1

Chemeleon generated TcSe2 crystal (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed requested crystal system: hexagonal)

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Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -82.4169 eV; energy change = -0.0594 eV; symmetry: P-1 → P-1

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.58 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -107.6664 eV; energy change = -0.0401 eV; symmetry: I41/amd → I41/amd

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -98.1228 eV; energy change = -0.0050 eV; symmetry: Cm → Cm

4 generated crystal structures for the chemical system Ti-Se-S

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Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.3896 eV; energy change = 0.0000 eV; symmetry: P21/c → P21/c

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.33 THz

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.3893 eV; energy change = 0.0000 eV; symmetry: P21/c → P21/c