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 | 0.50000 | 0.50000 | mx,my,mz | 0.42000 | 0.31000 | 0.80000 |
2 | 0.50000 | 0.00000 | 0.50000 | mz,mx,my | 0.80000 | 0.42000 | 0.31000 |
3 | 0.50000 | 0.50000 | 0.00000 | my,mz,mx | 0.31000 | 0.80000 | 0.42000 |
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4 | 0.50000 | 0.00000 | 0.00000 | -mx,-my,-mz | -0.42000 | -0.31000 | -0.80000 |
5 | 0.00000 | 0.50000 | 0.00000 | -mz,-mx,-my | -0.80000 | -0.42000 | -0.31000 |
6 | 0.00000 | 0.00000 | 0.50000 | -my,-mz,-mx | -0.31000 | -0.80000 | -0.42000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Ca1:
Atom | x | y | z |
1 | 0.00000 | 0.00000 | 0.00000 |
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2 | 0.50000 | 0.50000 | 0.50000 |
Set of atoms in the unit cell related by symmetry with the atom Ti1_1:
Atom | x | y | z |
1 | 0.25000 | 0.25000 | 0.25000 |
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2 | 0.75000 | 0.75000 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom Ti1_2:
Atom | x | y | z |
1 | 0.75000 | 0.75000 | 0.25000 |
2 | 0.25000 | 0.75000 | 0.75000 |
3 | 0.75000 | 0.25000 | 0.75000 |
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4 | 0.25000 | 0.25000 | 0.75000 |
5 | 0.75000 | 0.25000 | 0.25000 |
6 | 0.25000 | 0.75000 | 0.25000 |
Set of atoms in the unit cell related by symmetry with the atom O1_1:
Atom | x | y | z |
1 | 0.00000 | 0.30300 | 0.17900 |
2 | 0.17900 | 0.00000 | 0.30300 |
3 | 0.30300 | 0.17900 | 0.00000 |
4 | 0.00000 | 0.69700 | 0.82100 |
5 | 0.82100 | 0.00000 | 0.69700 |
6 | 0.69700 | 0.82100 | 0.00000 |
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7 | 0.50000 | 0.80300 | 0.67900 |
8 | 0.67900 | 0.50000 | 0.80300 |
9 | 0.80300 | 0.67900 | 0.50000 |
10 | 0.50000 | 0.19700 | 0.32100 |
11 | 0.32100 | 0.50000 | 0.19700 |
12 | 0.19700 | 0.32100 | 0.50000 |
Set of atoms in the unit cell related by symmetry with the atom O1_2:
Atom | x | y | z |
1 | 0.00000 | 0.69700 | 0.17900 |
2 | 0.17900 | 0.00000 | 0.69700 |
3 | 0.69700 | 0.17900 | 0.00000 |
4 | 0.00000 | 0.30300 | 0.82100 |
5 | 0.82100 | 0.00000 | 0.30300 |
6 | 0.30300 | 0.82100 | 0.00000 |
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7 | 0.50000 | 0.19700 | 0.67900 |
8 | 0.67900 | 0.50000 | 0.19700 |
9 | 0.19700 | 0.67900 | 0.50000 |
10 | 0.50000 | 0.80300 | 0.32100 |
11 | 0.32100 | 0.50000 | 0.80300 |
12 | 0.80300 | 0.32100 | 0.50000 |
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