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 Cu1:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.00000 | 0.00000 | 0.00000 | mx,my,mz | 0.00000 | 0.11000 | 0.40000 |
2 | 0.50000 | 0.00000 | 0.50000 | mx,-my,-mz | 0.00000 | -0.11000 | -0.40000 |
3 | 0.00000 | 0.50000 | 0.50000 | -mx,my,-mz | 0.00000 | 0.11000 | -0.40000 |
4 | 0.50000 | 0.50000 | 0.00000 | -mx,-my,mz | 0.00000 | -0.11000 | 0.40000 |
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5 | 0.00000 | 0.00000 | 0.50000 | -mx,-my,-mz | 0.00000 | -0.11000 | -0.40000 |
6 | 0.50000 | 0.00000 | 0.00000 | -mx,my,mz | 0.00000 | 0.11000 | 0.40000 |
7 | 0.00000 | 0.50000 | 0.00000 | mx,-my,mz | 0.00000 | -0.11000 | 0.40000 |
8 | 0.50000 | 0.50000 | 0.50000 | mx,my,-mz | 0.00000 | 0.11000 | -0.40000 |
Set of atoms in the unit cell related by symmetry with the magnetic atom Cu2:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.25000 | 0.25000 | 0.39775 | 0,0,mz | 0.00000 | 0.00000 | -1.04000 |
2 | 0.75000 | 0.75000 | 0.10225 | 0,0,-mz | 0.00000 | 0.00000 | 1.04000 |
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3 | 0.25000 | 0.25000 | 0.89775 | 0,0,-mz | 0.00000 | 0.00000 | 1.04000 |
4 | 0.75000 | 0.75000 | 0.60225 | 0,0,mz | 0.00000 | 0.00000 | -1.04000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Y1:
Atom | x | y | z |
1 | 0.25000 | 0.25000 | 0.13300 |
2 | 0.75000 | 0.75000 | 0.36700 |
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3 | 0.25000 | 0.25000 | 0.63300 |
4 | 0.75000 | 0.75000 | 0.86700 |
Set of atoms in the unit cell related by symmetry with the atom Se1:
Atom | x | y | z |
1 | 0.25000 | 0.56050 | 0.29495 |
2 | 0.75000 | 0.43950 | 0.20505 |
3 | 0.75000 | 0.06050 | 0.20505 |
4 | 0.25000 | 0.93950 | 0.29495 |
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5 | 0.25000 | 0.56050 | 0.79495 |
6 | 0.75000 | 0.43950 | 0.70505 |
7 | 0.75000 | 0.06050 | 0.70505 |
8 | 0.25000 | 0.93950 | 0.79495 |
Set of atoms in the unit cell related by symmetry with the atom Cl1:
Atom | x | y | z |
1 | 0.25000 | 0.75000 | 0.07325 |
2 | 0.75000 | 0.25000 | 0.42675 |
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3 | 0.25000 | 0.75000 | 0.57325 |
4 | 0.75000 | 0.25000 | 0.92675 |
Set of atoms in the unit cell related by symmetry with the atom O1:
Atom | x | y | z |
1 | 0.25000 | 0.11030 | 0.49845 |
2 | 0.75000 | 0.88970 | 0.00155 |
3 | 0.75000 | 0.61030 | 0.00155 |
4 | 0.25000 | 0.38970 | 0.49845 |
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5 | 0.25000 | 0.11030 | 0.99845 |
6 | 0.75000 | 0.88970 | 0.50155 |
7 | 0.75000 | 0.61030 | 0.50155 |
8 | 0.25000 | 0.38970 | 0.99845 |
Set of atoms in the unit cell related by symmetry with the atom O2:
Atom | x | y | z |
1 | 0.03970 | 0.58810 | 0.36865 |
2 | 0.53970 | 0.41190 | 0.13135 |
3 | 0.96030 | 0.08810 | 0.13135 |
4 | 0.46030 | 0.91190 | 0.36865 |
5 | 0.96030 | 0.41190 | 0.63135 |
6 | 0.46030 | 0.58810 | 0.86865 |
7 | 0.03970 | 0.91190 | 0.86865 |
8 | 0.53970 | 0.08810 | 0.63135 |
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9 | 0.03970 | 0.58810 | 0.86865 |
10 | 0.53970 | 0.41190 | 0.63135 |
11 | 0.96030 | 0.08810 | 0.63135 |
12 | 0.46030 | 0.91190 | 0.86865 |
13 | 0.96030 | 0.41190 | 0.13135 |
14 | 0.46030 | 0.58810 | 0.36865 |
15 | 0.03970 | 0.91190 | 0.36865 |
16 | 0.53970 | 0.08810 | 0.13135 |
Set of atoms in the unit cell related by symmetry with the atom O3:
Atom | x | y | z |
1 | 0.25000 | 0.11930 | 0.28740 |
2 | 0.75000 | 0.88070 | 0.21260 |
3 | 0.75000 | 0.61930 | 0.21260 |
4 | 0.25000 | 0.38070 | 0.28740 |
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5 | 0.25000 | 0.11930 | 0.78740 |
6 | 0.75000 | 0.88070 | 0.71260 |
7 | 0.75000 | 0.61930 | 0.71260 |
8 | 0.25000 | 0.38070 | 0.78740 |
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