Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:
Magnetic atoms:
Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.25000 | 0.25000 | 0.33588 | mx,my,0 | -0.74000 | 3.17000 | 0.00000 |
2 | 0.75000 | 0.75000 | 0.16412 | mx,-my,0 | -0.74000 | -3.17000 | 0.00000 |
3 | 0.75000 | 0.75000 | 0.66412 | -mx,-my,0 | 0.74000 | -3.17000 | 0.00000 |
4 | 0.25000 | 0.25000 | 0.83588 | -mx,my,0 | 0.74000 | 3.17000 | 0.00000 |
Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.25000 | 0.75000 | 0.21658 | mx,my,0 | 1.38000 | 2.88000 | 0.00000 |
2 | 0.75000 | 0.25000 | 0.28342 | mx,-my,0 | 1.38000 | -2.88000 | 0.00000 |
3 | 0.75000 | 0.25000 | 0.78342 | -mx,-my,0 | -1.38000 | -2.88000 | 0.00000 |
4 | 0.25000 | 0.75000 | 0.71658 | -mx,my,0 | -1.38000 | 2.88000 | 0.00000 |
Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.03553 | 0.62427 | 0.02350 | mx,my,mz | -0.32000 | -2.52000 | 0.70000 |
2 | 0.46447 | 0.87573 | 0.02350 | mx,my,-mz | -0.32000 | -2.52000 | -0.70000 |
3 | 0.96447 | 0.12427 | 0.47650 | mx,-my,mz | -0.32000 | 2.52000 | 0.70000 |
4 | 0.53553 | 0.37573 | 0.47650 | mx,-my,-mz | -0.32000 | 2.52000 | -0.70000 |
5 | 0.96447 | 0.37573 | 0.97650 | -mx,-my,-mz | 0.32000 | 2.52000 | -0.70000 |
6 | 0.53553 | 0.12427 | 0.97650 | -mx,-my,mz | 0.32000 | 2.52000 | 0.70000 |
7 | 0.03553 | 0.87573 | 0.52350 | -mx,my,-mz | 0.32000 | -2.52000 | -0.70000 |
8 | 0.46447 | 0.62427 | 0.52350 | -mx,my,mz | 0.32000 | -2.52000 | 0.70000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Se1:
Atom | x | y | z |
1 | 0.01135 | 0.45256 | 0.22116 |
2 | 0.48865 | 0.04744 | 0.22116 |
3 | 0.98865 | 0.95256 | 0.27884 |
4 | 0.51135 | 0.54744 | 0.27884 |
5 | 0.98865 | 0.54744 | 0.77884 |
6 | 0.51135 | 0.95256 | 0.77884 |
7 | 0.01135 | 0.04744 | 0.72116 |
8 | 0.48865 | 0.45256 | 0.72116 |
Set of atoms in the unit cell related by symmetry with the atom Se2:
Atom | x | y | z |
1 | 0.02941 | 0.13250 | 0.04308 |
2 | 0.47059 | 0.36750 | 0.04308 |
3 | 0.97059 | 0.63250 | 0.45692 |
4 | 0.52941 | 0.86750 | 0.45692 |
5 | 0.97059 | 0.86750 | 0.95692 |
6 | 0.52941 | 0.63250 | 0.95692 |
7 | 0.02941 | 0.36750 | 0.54308 |
8 | 0.47059 | 0.13250 | 0.54308 |
Set of atoms in the unit cell related by symmetry with the atom O1:
Atom | x | y | z |
1 | 0.02750 | 0.70760 | 0.14451 |
2 | 0.47250 | 0.79240 | 0.14451 |
3 | 0.97250 | 0.20760 | 0.35549 |
4 | 0.52750 | 0.29240 | 0.35549 |
5 | 0.97250 | 0.29240 | 0.85549 |
6 | 0.52750 | 0.20760 | 0.85549 |
7 | 0.02750 | 0.79240 | 0.64451 |
8 | 0.47250 | 0.70760 | 0.64451 |
Set of atoms in the unit cell related by symmetry with the atom O2:
Atom | x | y | z |
1 | 0.19570 | 0.36280 | 0.23462 |
2 | 0.30430 | 0.13720 | 0.23462 |
3 | 0.80430 | 0.86280 | 0.26538 |
4 | 0.69570 | 0.63720 | 0.26538 |
5 | 0.80430 | 0.63720 | 0.76538 |
6 | 0.69570 | 0.86280 | 0.76538 |
7 | 0.19570 | 0.13720 | 0.73462 |
8 | 0.30430 | 0.36280 | 0.73462 |
Set of atoms in the unit cell related by symmetry with the atom O3:
Atom | x | y | z |
1 | 0.79550 | 0.38110 | 0.22044 |
2 | 0.70450 | 0.11890 | 0.22044 |
3 | 0.20450 | 0.88110 | 0.27956 |
4 | 0.29550 | 0.61890 | 0.27956 |
5 | 0.20450 | 0.61890 | 0.77956 |
6 | 0.29550 | 0.88110 | 0.77956 |
7 | 0.79550 | 0.11890 | 0.72044 |
8 | 0.70450 | 0.38110 | 0.72044 |
Set of atoms in the unit cell related by symmetry with the atom O4:
Atom | x | y | z |
1 | 0.02320 | 0.47750 | 0.09293 |
2 | 0.47680 | 0.02250 | 0.09293 |
3 | 0.97680 | 0.97750 | 0.40707 |
4 | 0.52320 | 0.52250 | 0.40707 |
5 | 0.97680 | 0.52250 | 0.90707 |
6 | 0.52320 | 0.97750 | 0.90707 |
7 | 0.02320 | 0.02250 | 0.59293 |
8 | 0.47680 | 0.47750 | 0.59293 |
Set of atoms in the unit cell related by symmetry with the atom O5:
Atom | x | y | z |
1 | 0.98100 | 0.25870 | 0.06985 |
2 | 0.51900 | 0.24130 | 0.06985 |
3 | 0.01900 | 0.75870 | 0.43015 |
4 | 0.48100 | 0.74130 | 0.43015 |
5 | 0.01900 | 0.74130 | 0.93015 |
6 | 0.48100 | 0.75870 | 0.93015 |
7 | 0.98100 | 0.24130 | 0.56985 |
8 | 0.51900 | 0.25870 | 0.56985 |
Set of atoms in the unit cell related by symmetry with the atom O6:
Atom | x | y | z |
1 | 0.83150 | 0.10010 | 0.96786 |
2 | 0.66850 | 0.39990 | 0.96786 |
3 | 0.16850 | 0.60010 | 0.53214 |
4 | 0.33150 | 0.89990 | 0.53214 |
5 | 0.16850 | 0.89990 | 0.03214 |
6 | 0.33150 | 0.60010 | 0.03214 |
7 | 0.83150 | 0.39990 | 0.46786 |
8 | 0.66850 | 0.10010 | 0.46786 |
Set of atoms in the unit cell related by symmetry with the atom O7:
Atom | x | y | z |
1 | 0.21750 | 0.13850 | 0.95213 |
2 | 0.28250 | 0.36150 | 0.95213 |
3 | 0.78250 | 0.63850 | 0.54787 |
4 | 0.71750 | 0.86150 | 0.54787 |
5 | 0.78250 | 0.86150 | 0.04787 |
6 | 0.71750 | 0.63850 | 0.04787 |
7 | 0.21750 | 0.36150 | 0.45213 |
8 | 0.28250 | 0.13850 | 0.45213 |
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