Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -34.5083 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe2CoTiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoTiB)
Chemeleon generated TiO2 crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: rhombohedral)
1 unique crystal structures for composition LiMnO4
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -59.4676 eV; energy change = -0.0046 eV; symmetry: P4/mmm → P4/mmm
Fe4CoSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnFe2CoP; eabovehull: 3.116111 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -24.8832 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe2CoMnP (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2CoMnP)
Phase diagram of MnFeCoSi; eabovehull: 0.122629 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -3.7058 eV; energy change = -134.3373 eV; symmetry: P4mm → P4/mmm
FeCoMnSi (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: FeCoMnSi)
Phase diagram of AlFe2CoB2; eabovehull: 0.365629 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.6320 eV; energy change = -11.1021 eV; symmetry: P4mm → Pm
Fe2CoAlB2 (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2CoAlB2)
Phase diagram of Fe2CoMoN; eabovehull: 0.237239 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.8692 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe2CoMoN (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of CrFeCoB2; eabovehull: 1.668073 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.1410 eV; energy change = -62.4577 eV; symmetry: P4mm → P4mm