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 | 0.26500 | 0.11038 | mx,my,mz | 0.00000 | 0.00000 | 4.03000 |
2 | 0.50000 | 0.73500 | 0.88962 | mx,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
3 | 0.25000 | 0.76500 | 0.38962 | -mx,my,-mz | 0.00000 | 0.00000 | -4.03000 |
4 | 0.75000 | 0.23500 | 0.61038 | -mx,-my,mz | 0.00000 | 0.00000 | 4.03000 |
5 | 0.25000 | 0.23500 | 0.88962 | mx,my,mz | 0.00000 | 0.00000 | 4.03000 |
6 | 0.75000 | 0.76500 | 0.11038 | mx,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
7 | 0.00000 | 0.73500 | 0.61038 | -mx,my,-mz | 0.00000 | 0.00000 | -4.03000 |
8 | 0.50000 | 0.26500 | 0.38962 | -mx,-my,mz | 0.00000 | 0.00000 | 4.03000 |
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9 | 0.50000 | 0.26500 | 0.11038 | -mx,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
10 | 0.00000 | 0.73500 | 0.88962 | -mx,my,mz | 0.00000 | 0.00000 | 4.03000 |
11 | 0.75000 | 0.76500 | 0.38962 | mx,-my,mz | 0.00000 | 0.00000 | 4.03000 |
12 | 0.25000 | 0.23500 | 0.61038 | mx,my,-mz | 0.00000 | 0.00000 | -4.03000 |
13 | 0.75000 | 0.23500 | 0.88962 | -mx,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
14 | 0.25000 | 0.76500 | 0.11038 | -mx,my,mz | 0.00000 | 0.00000 | 4.03000 |
15 | 0.50000 | 0.73500 | 0.61038 | mx,-my,mz | 0.00000 | 0.00000 | 4.03000 |
16 | 0.00000 | 0.26500 | 0.38962 | mx,my,-mz | 0.00000 | 0.00000 | -4.03000 |
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 | 4.03000 |
2 | 0.25000 | 0.50000 | 0.50000 | 0,my,-mz | 0.00000 | 0.00000 | -4.03000 |
3 | 0.25000 | 0.50000 | 0.00000 | 0,my,mz | 0.00000 | 0.00000 | 4.03000 |
4 | 0.00000 | 0.00000 | 0.50000 | 0,my,-mz | 0.00000 | 0.00000 | -4.03000 |
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5 | 0.50000 | 0.00000 | 0.00000 | 0,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
6 | 0.75000 | 0.50000 | 0.50000 | 0,-my,mz | 0.00000 | 0.00000 | 4.03000 |
7 | 0.75000 | 0.50000 | 0.00000 | 0,-my,-mz | 0.00000 | 0.00000 | -4.03000 |
8 | 0.50000 | 0.00000 | 0.50000 | 0,-my,mz | 0.00000 | 0.00000 | 4.03000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Ca1:
Atom | x | y | z |
1 | 0.00000 | 0.52010 | 0.25000 |
2 | 0.50000 | 0.47990 | 0.75000 |
3 | 0.25000 | 0.02010 | 0.25000 |
4 | 0.75000 | 0.97990 | 0.75000 |
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5 | 0.50000 | 0.52010 | 0.25000 |
6 | 0.00000 | 0.47990 | 0.75000 |
7 | 0.75000 | 0.02010 | 0.25000 |
8 | 0.25000 | 0.97990 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom Fe3:
Atom | x | y | z |
1 | 0.00000 | 0.52010 | 0.25000 |
2 | 0.50000 | 0.47990 | 0.75000 |
3 | 0.25000 | 0.02010 | 0.25000 |
4 | 0.75000 | 0.97990 | 0.75000 |
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5 | 0.50000 | 0.52010 | 0.25000 |
6 | 0.00000 | 0.47990 | 0.75000 |
7 | 0.75000 | 0.02010 | 0.25000 |
8 | 0.25000 | 0.97990 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom O1:
Atom | x | y | z |
1 | 0.00000 | 0.19242 | 0.25000 |
2 | 0.50000 | 0.80758 | 0.75000 |
3 | 0.25000 | 0.69242 | 0.25000 |
4 | 0.75000 | 0.30758 | 0.75000 |
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5 | 0.50000 | 0.19242 | 0.25000 |
6 | 0.00000 | 0.80758 | 0.75000 |
7 | 0.75000 | 0.69242 | 0.25000 |
8 | 0.25000 | 0.30758 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom O2:
Atom | x | y | z |
1 | 0.00000 | 0.65050 | 0.44840 |
2 | 0.50000 | 0.34950 | 0.55160 |
3 | 0.25000 | 0.15050 | 0.05160 |
4 | 0.75000 | 0.84950 | 0.94840 |
5 | 0.25000 | 0.84950 | 0.55160 |
6 | 0.75000 | 0.15050 | 0.44840 |
7 | 0.00000 | 0.34950 | 0.94840 |
8 | 0.50000 | 0.65050 | 0.05160 |
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9 | 0.50000 | 0.65050 | 0.44840 |
10 | 0.00000 | 0.34950 | 0.55160 |
11 | 0.75000 | 0.15050 | 0.05160 |
12 | 0.25000 | 0.84950 | 0.94840 |
13 | 0.75000 | 0.84950 | 0.55160 |
14 | 0.25000 | 0.15050 | 0.44840 |
15 | 0.50000 | 0.34950 | 0.94840 |
16 | 0.00000 | 0.65050 | 0.05160 |
Set of atoms in the unit cell related by symmetry with the atom O3:
Atom | x | y | z |
1 | 0.00000 | 0.90340 | 0.13570 |
2 | 0.50000 | 0.09660 | 0.86430 |
3 | 0.25000 | 0.40340 | 0.36430 |
4 | 0.75000 | 0.59660 | 0.63570 |
5 | 0.25000 | 0.59660 | 0.86430 |
6 | 0.75000 | 0.40340 | 0.13570 |
7 | 0.00000 | 0.09660 | 0.63570 |
8 | 0.50000 | 0.90340 | 0.36430 |
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9 | 0.50000 | 0.90340 | 0.13570 |
10 | 0.00000 | 0.09660 | 0.86430 |
11 | 0.75000 | 0.40340 | 0.36430 |
12 | 0.25000 | 0.59660 | 0.63570 |
13 | 0.75000 | 0.59660 | 0.86430 |
14 | 0.25000 | 0.40340 | 0.13570 |
15 | 0.50000 | 0.09660 | 0.63570 |
16 | 0.00000 | 0.90340 | 0.36430 |
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