Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 120.4432 eV; energy change = 1.7587 eV; symmetry: P3m1 → P1
MnFeCoCr (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: MnFeCoCr)
Phase diagram of AlFe2Ni; e_above_hull: 0.112126 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.2433 eV; energy change = -0.0141 eV; symmetry: Pmm2 → Pmm2
Fe2NiAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Fe2NiAl)
Phase diagram of FeN; e_above_hull: 0.993801 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -15.0397 eV; energy change = 0.0007 eV; symmetry: P4/mmm → P4/mmm
Chemeleon generated FeN crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: orthorhombic)
1 crystal structures generated from text: Rare earth free permanent magnet
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.6897 eV; energy change = -0.0112 eV; symmetry: P3m1 → P3m1
FeNiAl (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: FeNiAl)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.2595 eV; energy change = -0.0024 eV; symmetry: P4/mmm → P4/mmm
Fe4MnSiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4MnSiB2)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9531 eV; energy change = -0.0143 eV; symmetry: P4/mmm → P4/mmm
Fe5SiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of Fe8N; e_above_hull: 1.507819 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.2035 eV; energy change = -0.2049 eV; symmetry: P6_3/mmc → P6_3/mmc
Fe16N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm) (missed expected composition: Fe16N2)