Chemeleon generated TcSe2 crystal (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed requested crystal system: hexagonal)
Generated image from "Richard Feynman explaining Youngs double slit experiment" using DALL-E 3 from OpenAI.
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
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -71.0098 eV; energy change = 0.0000 eV; symmetry: P3m1 → P3m1
Crystal from description (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Fe8Ni2Si2N2 (requested SG: P4mm #99, calculated SG: Pmm2 #25, optimized: 80 steps, cell relaxed (isotropic))
Phase diagram of MnFe3SiP; eabovehull: 0.311323 eV/atom; predicted_stable: False
Fe9Mn3Si3P3 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 224 steps, cell relaxed (isotropic))
Phase diagram of Fe4NiBP; eabovehull: 0.243629 eV/atom; predicted_stable: False
Fe8Ni2P2B2 (requested space group: P4mm #99, optimized: 67 steps, cell relaxed (isotropic))
Phase diagram of TiMnFe5B; eabovehull: 0.176718 eV/atom; predicted_stable: False
Fe10Mn2Ti2B2 (requested SG: P63/mmc #194, calculated SG: P1 #1, optimized: 174 steps, cell relaxed (isotropic))
Phase diagram of Fe3SiNiB; eabovehull: 0.246720 eV/atom; predicted_stable: False
Fe9Ni3Si3B3 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 169 steps, cell relaxed (isotropic))
Phase diagram of VFe4SiN; eabovehull: 0.897164 eV/atom; predicted_stable: False
Fe8V2Si2N2 (requested SG: P4mm #99, calculated SG: Cm #8, optimized: 120 steps, cell relaxed (isotropic))