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 | 0.00000 | 0.00000 | mx,my,mz | 4.63000 | 2.31500 | 0.00000 |
2 | 0.00000 | 0.33333 | 0.00000 | -my,mx-my,mz | -2.31500 | 2.31500 | 0.00000 |
3 | 0.66667 | 0.00000 | 0.00000 | -mx+my,-mx,mz | -2.31500 | -4.63000 | 0.00000 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.33333 | 0.66667 | 0.00000 | mx,my,mz | 4.63000 | 2.31500 | 0.00000 |
5 | 0.33333 | 0.00000 | 0.00000 | -my,mx-my,mz | -2.31500 | 2.31500 | 0.00000 |
6 | 0.00000 | 0.66667 | 0.00000 | -mx+my,-mx,mz | -2.31500 | -4.63000 | 0.00000 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.66667 | 0.33333 | 0.00000 | mx,my,mz | 4.63000 | 2.31500 | 0.00000 |
8 | 0.66667 | 0.66667 | 0.00000 | -my,mx-my,mz | -2.31500 | 2.31500 | 0.00000 |
9 | 0.33333 | 0.33333 | 0.00000 | -mx+my,-mx,mz | -2.31500 | -4.63000 | 0.00000 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.00000 | 0.00000 | 0.50000 | -mx,-my,-mz | -4.63000 | -2.31500 | 0.00000 |
11 | 0.00000 | 0.33333 | 0.50000 | my,-mx+my,-mz | 2.31500 | -2.31500 | 0.00000 |
12 | 0.66667 | 0.00000 | 0.50000 | mx-my,mx,-mz | 2.31500 | 4.63000 | 0.00000 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.33333 | 0.66667 | 0.50000 | -mx,-my,-mz | -4.63000 | -2.31500 | 0.00000 |
14 | 0.33333 | 0.00000 | 0.50000 | my,-mx+my,-mz | 2.31500 | -2.31500 | 0.00000 |
15 | 0.00000 | 0.66667 | 0.50000 | mx-my,mx,-mz | 2.31500 | 4.63000 | 0.00000 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.66667 | 0.33333 | 0.50000 | -mx,-my,-mz | -4.63000 | -2.31500 | 0.00000 |
17 | 0.66667 | 0.66667 | 0.50000 | my,-mx+my,-mz | 2.31500 | -2.31500 | 0.00000 |
18 | 0.33333 | 0.33333 | 0.50000 | mx-my,mx,-mz | 2.31500 | 4.63000 | 0.00000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Cs1:
Atom | x | y | z |
1 | 0.00000 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.33333 | 0.25000 |
3 | 0.66667 | 0.00000 | 0.25000 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.33333 | 0.66667 | 0.25000 |
5 | 0.33333 | 0.00000 | 0.25000 |
6 | 0.00000 | 0.66667 | 0.25000 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.66667 | 0.33333 | 0.25000 |
8 | 0.66667 | 0.66667 | 0.25000 |
9 | 0.33333 | 0.33333 | 0.25000 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.00000 | 0.00000 | 0.75000 |
11 | 0.00000 | 0.33333 | 0.75000 |
12 | 0.66667 | 0.00000 | 0.75000 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.33333 | 0.66667 | 0.75000 |
14 | 0.33333 | 0.00000 | 0.75000 |
15 | 0.00000 | 0.66667 | 0.75000 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.66667 | 0.33333 | 0.75000 |
17 | 0.66667 | 0.66667 | 0.75000 |
18 | 0.33333 | 0.33333 | 0.75000 |
Set of atoms in the unit cell related by symmetry with the atom Mo1_1:
Atom | x | y | z |
1 | 0.11111 | 0.22222 | 0.10635 |
2 | 0.77778 | 0.22222 | 0.10635 |
3 | 0.77778 | 0.88889 | 0.10635 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.44444 | 0.88889 | 0.10635 |
5 | 0.11111 | 0.88889 | 0.10635 |
6 | 0.11111 | 0.55556 | 0.10635 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.77778 | 0.55555 | 0.10635 |
8 | 0.44445 | 0.55556 | 0.10635 |
9 | 0.44444 | 0.22222 | 0.10635 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.11111 | 0.22222 | 0.60635 |
11 | 0.77778 | 0.22222 | 0.60635 |
12 | 0.77778 | 0.88889 | 0.60635 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.44444 | 0.88889 | 0.60635 |
14 | 0.11111 | 0.88889 | 0.60635 |
15 | 0.11111 | 0.55556 | 0.60635 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.77778 | 0.55555 | 0.60635 |
17 | 0.44445 | 0.55556 | 0.60635 |
18 | 0.44444 | 0.22222 | 0.60635 |
Set of atoms in the unit cell related by symmetry with the atom Mo1_2:
Atom | x | y | z |
1 | 0.22222 | 0.11111 | 0.89365 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.77778 | 0.89365 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.44444 | 0.89365 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.11111 | 0.39365 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.77778 | 0.39365 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.44444 | 0.39365 |
Set of atoms in the unit cell related by symmetry with the atom Mo1_3:
Atom | x | y | z |
1 | 0.22222 | 0.44444 | 0.89365 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.11111 | 0.89365 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.77777 | 0.89365 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.44444 | 0.39365 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.11111 | 0.39365 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.77777 | 0.39365 |
Set of atoms in the unit cell related by symmetry with the atom Mo1_4:
Atom | x | y | z |
1 | 0.22222 | 0.77778 | 0.89365 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.44445 | 0.89365 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.11111 | 0.89365 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.77778 | 0.39365 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.44445 | 0.39365 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.11111 | 0.39365 |
Set of atoms in the unit cell related by symmetry with the atom O1_1:
Atom | x | y | z |
1 | 0.11111 | 0.22222 | 0.21410 |
2 | 0.77778 | 0.22222 | 0.21410 |
3 | 0.77778 | 0.88889 | 0.21410 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.44444 | 0.88889 | 0.21410 |
5 | 0.11111 | 0.88889 | 0.21410 |
6 | 0.11111 | 0.55556 | 0.21410 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.77778 | 0.55555 | 0.21410 |
8 | 0.44445 | 0.55556 | 0.21410 |
9 | 0.44444 | 0.22222 | 0.21410 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.11111 | 0.22222 | 0.71410 |
11 | 0.77778 | 0.22222 | 0.71410 |
12 | 0.77778 | 0.88889 | 0.71410 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.44444 | 0.88889 | 0.71410 |
14 | 0.11111 | 0.88889 | 0.71410 |
15 | 0.11111 | 0.55556 | 0.71410 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.77778 | 0.55555 | 0.71410 |
17 | 0.44445 | 0.55556 | 0.71410 |
18 | 0.44444 | 0.22222 | 0.71410 |
Set of atoms in the unit cell related by symmetry with the atom O1_2:
Atom | x | y | z |
1 | 0.22222 | 0.11111 | 0.78590 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.77778 | 0.78590 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.44444 | 0.78590 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.11111 | 0.28590 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.77778 | 0.28590 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.44444 | 0.28590 |
Set of atoms in the unit cell related by symmetry with the atom O1_3:
Atom | x | y | z |
1 | 0.22222 | 0.44444 | 0.78590 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.11111 | 0.78590 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.77777 | 0.78590 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.44444 | 0.28590 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.11111 | 0.28590 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.77777 | 0.28590 |
Set of atoms in the unit cell related by symmetry with the atom O1_4:
Atom | x | y | z |
1 | 0.22222 | 0.77778 | 0.78590 |
(1/3,2/3,0) + set click here to show and hide |
2 | 0.55555 | 0.44445 | 0.78590 |
(2/3,1/3,0) + set click here to show and hide |
3 | 0.88889 | 0.11111 | 0.78590 |
(0,0,1/2)' + set click here to show and hide |
4 | 0.22222 | 0.77778 | 0.28590 |
(1/3,2/3,1/2)' + set click here to show and hide |
5 | 0.55555 | 0.44445 | 0.28590 |
(2/3,1/3,1/2)' + set click here to show and hide |
6 | 0.88889 | 0.11111 | 0.28590 |
Set of atoms in the unit cell related by symmetry with the atom O2_1:
Atom | x | y | z |
1 | 0.07737 | 0.10787 | 0.07355 |
2 | 0.89213 | 0.30283 | 0.07355 |
3 | 0.69717 | 0.92263 | 0.07355 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.41070 | 0.77454 | 0.07355 |
5 | 0.22546 | 0.96950 | 0.07355 |
6 | 0.03050 | 0.58930 | 0.07355 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.74404 | 0.44120 | 0.07355 |
8 | 0.55880 | 0.63617 | 0.07355 |
9 | 0.36383 | 0.25596 | 0.07355 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.07737 | 0.10787 | 0.57355 |
11 | 0.89213 | 0.30283 | 0.57355 |
12 | 0.69717 | 0.92263 | 0.57355 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.41070 | 0.77454 | 0.57355 |
14 | 0.22546 | 0.96950 | 0.57355 |
15 | 0.03050 | 0.58930 | 0.57355 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.74404 | 0.44120 | 0.57355 |
17 | 0.55880 | 0.63617 | 0.57355 |
18 | 0.36383 | 0.25596 | 0.57355 |
Set of atoms in the unit cell related by symmetry with the atom O2_2:
Atom | x | y | z |
1 | 0.89213 | 0.96950 | 0.07355 |
2 | 0.03050 | 0.25596 | 0.07355 |
3 | 0.74404 | 0.10787 | 0.07355 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.22546 | 0.63617 | 0.07355 |
5 | 0.36383 | 0.92263 | 0.07355 |
6 | 0.07737 | 0.77454 | 0.07355 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.55880 | 0.30283 | 0.07355 |
8 | 0.69717 | 0.58930 | 0.07355 |
9 | 0.41070 | 0.44120 | 0.07355 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.89213 | 0.96950 | 0.57355 |
11 | 0.03050 | 0.25596 | 0.57355 |
12 | 0.74404 | 0.10787 | 0.57355 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.22546 | 0.63617 | 0.57355 |
14 | 0.36383 | 0.92263 | 0.57355 |
15 | 0.07737 | 0.77454 | 0.57355 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.55880 | 0.30283 | 0.57355 |
17 | 0.69717 | 0.58930 | 0.57355 |
18 | 0.41070 | 0.44120 | 0.57355 |
Set of atoms in the unit cell related by symmetry with the atom O2_3:
Atom | x | y | z |
1 | 0.03050 | 0.92263 | 0.07355 |
2 | 0.07737 | 0.44120 | 0.07355 |
3 | 0.55880 | 0.96950 | 0.07355 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.36383 | 0.58930 | 0.07355 |
5 | 0.41070 | 0.10787 | 0.07355 |
6 | 0.89213 | 0.63617 | 0.07355 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.69717 | 0.25596 | 0.07355 |
8 | 0.74404 | 0.77454 | 0.07355 |
9 | 0.22546 | 0.30283 | 0.07355 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.03050 | 0.92263 | 0.57355 |
11 | 0.07737 | 0.44120 | 0.57355 |
12 | 0.55880 | 0.96950 | 0.57355 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.36383 | 0.58930 | 0.57355 |
14 | 0.41070 | 0.10787 | 0.57355 |
15 | 0.89213 | 0.63617 | 0.57355 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.69717 | 0.25596 | 0.57355 |
17 | 0.74404 | 0.77454 | 0.57355 |
18 | 0.22546 | 0.30283 | 0.57355 |
Set of atoms in the unit cell related by symmetry with the atom O2_4:
Atom | x | y | z |
1 | 0.92263 | 0.89213 | 0.92645 |
2 | 0.10787 | 0.36383 | 0.92645 |
3 | 0.63617 | 0.07737 | 0.92645 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.25596 | 0.55880 | 0.92645 |
5 | 0.44120 | 0.03050 | 0.92645 |
6 | 0.96950 | 0.74404 | 0.92645 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.58930 | 0.22546 | 0.92645 |
8 | 0.77454 | 0.69717 | 0.92645 |
9 | 0.30283 | 0.41070 | 0.92645 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.92263 | 0.89213 | 0.42645 |
11 | 0.10787 | 0.36383 | 0.42645 |
12 | 0.63617 | 0.07737 | 0.42645 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.25596 | 0.55880 | 0.42645 |
14 | 0.44120 | 0.03050 | 0.42645 |
15 | 0.96950 | 0.74404 | 0.42645 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.58930 | 0.22546 | 0.42645 |
17 | 0.77454 | 0.69717 | 0.42645 |
18 | 0.30283 | 0.41070 | 0.42645 |
Set of atoms in the unit cell related by symmetry with the atom O2_5:
Atom | x | y | z |
1 | 0.10787 | 0.03050 | 0.92645 |
2 | 0.96950 | 0.41070 | 0.92645 |
3 | 0.58930 | 0.89213 | 0.92645 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.44120 | 0.69717 | 0.92645 |
5 | 0.30283 | 0.07737 | 0.92645 |
6 | 0.92263 | 0.55880 | 0.92645 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.77454 | 0.36383 | 0.92645 |
8 | 0.63617 | 0.74404 | 0.92645 |
9 | 0.25596 | 0.22546 | 0.92645 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.10787 | 0.03050 | 0.42645 |
11 | 0.96950 | 0.41070 | 0.42645 |
12 | 0.58930 | 0.89213 | 0.42645 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.44120 | 0.69717 | 0.42645 |
14 | 0.30283 | 0.07737 | 0.42645 |
15 | 0.92263 | 0.55880 | 0.42645 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.77454 | 0.36383 | 0.42645 |
17 | 0.63617 | 0.74404 | 0.42645 |
18 | 0.25596 | 0.22546 | 0.42645 |
Set of atoms in the unit cell related by symmetry with the atom O2_6:
Atom | x | y | z |
1 | 0.96950 | 0.07737 | 0.92645 |
2 | 0.92263 | 0.22546 | 0.92645 |
3 | 0.77454 | 0.03050 | 0.92645 |
(1/3,2/3,0) + set click here to show and hide |
4 | 0.30283 | 0.74404 | 0.92645 |
5 | 0.25596 | 0.89213 | 0.92645 |
6 | 0.10787 | 0.69717 | 0.92645 |
(2/3,1/3,0) + set click here to show and hide |
7 | 0.63617 | 0.41070 | 0.92645 |
8 | 0.58930 | 0.55880 | 0.92645 |
9 | 0.44120 | 0.36383 | 0.92645 |
(0,0,1/2)' + set click here to show and hide |
10 | 0.96950 | 0.07737 | 0.42645 |
11 | 0.92263 | 0.22546 | 0.42645 |
12 | 0.77454 | 0.03050 | 0.42645 |
(1/3,2/3,1/2)' + set click here to show and hide |
13 | 0.30283 | 0.74404 | 0.42645 |
14 | 0.25596 | 0.89213 | 0.42645 |
15 | 0.10787 | 0.69717 | 0.42645 |
(2/3,1/3,1/2)' + set click here to show and hide |
16 | 0.63617 | 0.41070 | 0.42645 |
17 | 0.58930 | 0.55880 | 0.42645 |
18 | 0.44120 | 0.36383 | 0.42645 |
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