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 | 0.00000 | 0.26538 | 0.11094 | mx,my,mz | 0.00000 | 0.00000 | -4.12400 |
2 | 0.50000 | 0.73462 | 0.88906 | mx,-my,-mz | 0.00000 | 0.00000 | 4.12400 |
3 | 0.25000 | 0.76538 | 0.38906 | -mx,my,-mz | 0.00000 | 0.00000 | 4.12400 |
4 | 0.75000 | 0.23462 | 0.61094 | -mx,-my,mz | 0.00000 | 0.00000 | -4.12400 |
5 | 0.25000 | 0.23462 | 0.88906 | mx,my,mz | 0.00000 | 0.00000 | -4.12400 |
6 | 0.75000 | 0.76538 | 0.11094 | mx,-my,-mz | 0.00000 | 0.00000 | 4.12400 |
7 | 0.00000 | 0.73462 | 0.61094 | -mx,my,-mz | 0.00000 | 0.00000 | 4.12400 |
8 | 0.50000 | 0.26538 | 0.38906 | -mx,-my,mz | 0.00000 | 0.00000 | -4.12400 |
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9 | 0.50000 | 0.26538 | 0.11094 | -mx,-my,-mz | 0.00000 | 0.00000 | 4.12400 |
10 | 0.00000 | 0.73462 | 0.88906 | -mx,my,mz | 0.00000 | 0.00000 | -4.12400 |
11 | 0.75000 | 0.76538 | 0.38906 | mx,-my,mz | 0.00000 | 0.00000 | -4.12400 |
12 | 0.25000 | 0.23462 | 0.61094 | mx,my,-mz | 0.00000 | 0.00000 | 4.12400 |
13 | 0.75000 | 0.23462 | 0.88906 | -mx,-my,-mz | 0.00000 | 0.00000 | 4.12400 |
14 | 0.25000 | 0.76538 | 0.11094 | -mx,my,mz | 0.00000 | 0.00000 | -4.12400 |
15 | 0.50000 | 0.73462 | 0.61094 | mx,-my,mz | 0.00000 | 0.00000 | -4.12400 |
16 | 0.00000 | 0.26538 | 0.38906 | mx,my,-mz | 0.00000 | 0.00000 | 4.12400 |
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 | 0.00000 | 0.00000 | 0.00000 | 0,my,mz | 0.00000 | 0.00000 | -3.79200 |
2 | 0.25000 | 0.50000 | 0.50000 | 0,my,-mz | 0.00000 | 0.00000 | 3.79200 |
3 | 0.25000 | 0.50000 | 0.00000 | 0,my,mz | 0.00000 | 0.00000 | -3.79200 |
4 | 0.00000 | 0.00000 | 0.50000 | 0,my,-mz | 0.00000 | 0.00000 | 3.79200 |
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5 | 0.50000 | 0.00000 | 0.00000 | 0,-my,-mz | 0.00000 | 0.00000 | 3.79200 |
6 | 0.75000 | 0.50000 | 0.50000 | 0,-my,mz | 0.00000 | 0.00000 | -3.79200 |
7 | 0.75000 | 0.50000 | 0.00000 | 0,-my,-mz | 0.00000 | 0.00000 | 3.79200 |
8 | 0.50000 | 0.00000 | 0.50000 | 0,-my,mz | 0.00000 | 0.00000 | -3.79200 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Ca1:
Atom | x | y | z |
1 | 0.00000 | 0.51854 | 0.25000 |
2 | 0.50000 | 0.48146 | 0.75000 |
3 | 0.25000 | 0.01854 | 0.25000 |
4 | 0.75000 | 0.98146 | 0.75000 |
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5 | 0.50000 | 0.51854 | 0.25000 |
6 | 0.00000 | 0.48146 | 0.75000 |
7 | 0.75000 | 0.01854 | 0.25000 |
8 | 0.25000 | 0.98146 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom O1:
Atom | x | y | z |
1 | 0.00000 | 0.19211 | 0.25000 |
2 | 0.50000 | 0.80789 | 0.75000 |
3 | 0.25000 | 0.69211 | 0.25000 |
4 | 0.75000 | 0.30789 | 0.75000 |
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5 | 0.50000 | 0.19211 | 0.25000 |
6 | 0.00000 | 0.80789 | 0.75000 |
7 | 0.75000 | 0.69211 | 0.25000 |
8 | 0.25000 | 0.30789 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom O2:
Atom | x | y | z |
1 | 0.00000 | 0.64881 | 0.44729 |
2 | 0.50000 | 0.35119 | 0.55271 |
3 | 0.25000 | 0.14881 | 0.05271 |
4 | 0.75000 | 0.85119 | 0.94729 |
5 | 0.25000 | 0.85119 | 0.55271 |
6 | 0.75000 | 0.14881 | 0.44729 |
7 | 0.00000 | 0.35119 | 0.94729 |
8 | 0.50000 | 0.64881 | 0.05271 |
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9 | 0.50000 | 0.64881 | 0.44729 |
10 | 0.00000 | 0.35119 | 0.55271 |
11 | 0.75000 | 0.14881 | 0.05271 |
12 | 0.25000 | 0.85119 | 0.94729 |
13 | 0.75000 | 0.85119 | 0.55271 |
14 | 0.25000 | 0.14881 | 0.44729 |
15 | 0.50000 | 0.35119 | 0.94729 |
16 | 0.00000 | 0.64881 | 0.05271 |
Set of atoms in the unit cell related by symmetry with the atom O3:
Atom | x | y | z |
1 | 0.00000 | 0.90108 | 0.13556 |
2 | 0.50000 | 0.09892 | 0.86444 |
3 | 0.25000 | 0.40108 | 0.36444 |
4 | 0.75000 | 0.59892 | 0.63556 |
5 | 0.25000 | 0.59892 | 0.86444 |
6 | 0.75000 | 0.40108 | 0.13556 |
7 | 0.00000 | 0.09892 | 0.63556 |
8 | 0.50000 | 0.90108 | 0.36444 |
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9 | 0.50000 | 0.90108 | 0.13556 |
10 | 0.00000 | 0.09892 | 0.86444 |
11 | 0.75000 | 0.40108 | 0.36444 |
12 | 0.25000 | 0.59892 | 0.63556 |
13 | 0.75000 | 0.59892 | 0.86444 |
14 | 0.25000 | 0.40108 | 0.13556 |
15 | 0.50000 | 0.09892 | 0.63556 |
16 | 0.00000 | 0.90108 | 0.36444 |
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