Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.8671 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
API for molecular calculations using g-XTB
Water molecule (gas phase) in xyz format. Unequilibrated.
Phase diagram of Li2CO3; e_above_hull: 0.050900 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
2 unique crystal structures for composition Al2MgO
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of TiO2; e_above_hull: 0.190601 eV/atom; predicted_stable: False
(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)
Phase diagram of Fe4N; e_above_hull: 0.095540 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)