Phase diagram of Fe3GeH; eabovehull: 0.015549 eV/atom; predicted_stable: False
Phase diagram of FeBiS2; eabovehull: 0.136538 eV/atom; predicted_stable: False
Phase diagram of Fe3Ir; eabovehull: 0.028427 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.01 eV/Å threshold; final energy = -107.6264 eV; energy change = -0.0026 eV; symmetry: I41/amd → I41/amd
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -107.6264 eV; energy change = -0.0026 eV; symmetry: I41/amd → I41/amd
Supercell 3x3x3 of Fe3GeH (Space group: Pm-3m, 1296 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.9520 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m
Supercell 3x3x3 of Fe3Ir (Space group: R-3m, 972 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -100.8543 eV; energy change = 0.0000 eV; symmetry: R-3m → R-3m
4 generated crystal structures with magnetic density 0.15
Supercell 4x4x4 of FeBiS2 (Space group: P2_1/m, 256 symmetry operations)
Supercell 2x2x2 of FeBiS2 (Space group: P2_1/m, 32 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.9355 eV; energy change = -0.1362 eV; symmetry: P21/m → P21/m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.6525 eV; energy change = -0.7593 eV; symmetry: R3 → R3
Generated crystal structures for Fe-Bi-S - with corrected symmetry