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 | 0.16667 | 0.70833 | 0.08333 | mx,my,mz | 0.20000 | 2.90000 | 0.70000 |
2 | 0.29167 | 0.45834 | 0.08333 | -my,mx-my,mz | -2.90000 | -2.70000 | 0.70000 |
3 | 0.54166 | 0.83333 | 0.08333 | -mx+my,-mx,mz | 2.70000 | -0.20000 | 0.70000 |
4 | 0.54166 | 0.70833 | 0.58333 | mx-my,-my,-mz | -2.70000 | -2.90000 | -0.70000 |
5 | 0.29167 | 0.83333 | 0.58333 | my,mx,-mz | 2.90000 | 0.20000 | -0.70000 |
6 | 0.16667 | 0.45834 | 0.58333 | -mx,-mx+my,-mz | -0.20000 | 2.70000 | -0.70000 |
7 | 0.45834 | 0.29167 | 0.41667 | -mx+my,my,mz | 2.70000 | 2.90000 | 0.70000 |
8 | 0.70833 | 0.16667 | 0.41667 | -my,-mx,mz | -2.90000 | -0.20000 | 0.70000 |
9 | 0.83333 | 0.54166 | 0.41667 | mx,mx-my,mz | 0.20000 | -2.70000 | 0.70000 |
10 | 0.83333 | 0.29167 | 0.91667 | -mx,-my,-mz | -0.20000 | -2.90000 | -0.70000 |
11 | 0.70833 | 0.54166 | 0.91667 | my,-mx+my,-mz | 2.90000 | 2.70000 | -0.70000 |
12 | 0.45834 | 0.16667 | 0.91667 | mx-my,mx,-mz | -2.70000 | 0.20000 | -0.70000 |
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13 | 0.83334 | 0.04166 | 0.41666 | mx,my,mz | 0.20000 | 2.90000 | 0.70000 |
14 | 0.95834 | 0.79167 | 0.41666 | -my,mx-my,mz | -2.90000 | -2.70000 | 0.70000 |
15 | 0.20833 | 0.16666 | 0.41666 | -mx+my,-mx,mz | 2.70000 | -0.20000 | 0.70000 |
16 | 0.20833 | 0.04166 | 0.91666 | mx-my,-my,-mz | -2.70000 | -2.90000 | -0.70000 |
17 | 0.95834 | 0.16666 | 0.91666 | my,mx,-mz | 2.90000 | 0.20000 | -0.70000 |
18 | 0.83334 | 0.79167 | 0.91666 | -mx,-mx+my,-mz | -0.20000 | 2.70000 | -0.70000 |
19 | 0.12501 | 0.62500 | 0.75000 | -mx+my,my,mz | 2.70000 | 2.90000 | 0.70000 |
20 | 0.37500 | 0.50000 | 0.75000 | -my,-mx,mz | -2.90000 | -0.20000 | 0.70000 |
21 | 0.50000 | 0.87499 | 0.75000 | mx,mx-my,mz | 0.20000 | -2.70000 | 0.70000 |
22 | 0.50000 | 0.62500 | 0.25000 | -mx,-my,-mz | -0.20000 | -2.90000 | -0.70000 |
23 | 0.37500 | 0.87499 | 0.25000 | my,-mx+my,-mz | 2.90000 | 2.70000 | -0.70000 |
24 | 0.12501 | 0.50000 | 0.25000 | mx-my,mx,-mz | -2.70000 | 0.20000 | -0.70000 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.50000 | 0.37500 | 0.75000 | mx,my,mz | 0.20000 | 2.90000 | 0.70000 |
26 | 0.62500 | 0.12501 | 0.75000 | -my,mx-my,mz | -2.90000 | -2.70000 | 0.70000 |
27 | 0.87499 | 0.50000 | 0.75000 | -mx+my,-mx,mz | 2.70000 | -0.20000 | 0.70000 |
28 | 0.87499 | 0.37500 | 0.25000 | mx-my,-my,-mz | -2.70000 | -2.90000 | -0.70000 |
29 | 0.62500 | 0.50000 | 0.25000 | my,mx,-mz | 2.90000 | 0.20000 | -0.70000 |
30 | 0.50000 | 0.12501 | 0.25000 | -mx,-mx+my,-mz | -0.20000 | 2.70000 | -0.70000 |
31 | 0.79167 | 0.95834 | 0.08334 | -mx+my,my,mz | 2.70000 | 2.90000 | 0.70000 |
32 | 0.04166 | 0.83334 | 0.08334 | -my,-mx,mz | -2.90000 | -0.20000 | 0.70000 |
33 | 0.16666 | 0.20833 | 0.08334 | mx,mx-my,mz | 0.20000 | -2.70000 | 0.70000 |
34 | 0.16666 | 0.95834 | 0.58334 | -mx,-my,-mz | -0.20000 | -2.90000 | -0.70000 |
35 | 0.04166 | 0.20833 | 0.58334 | my,-mx+my,-mz | 2.90000 | 2.70000 | -0.70000 |
36 | 0.79167 | 0.83334 | 0.58334 | mx-my,mx,-mz | -2.70000 | 0.20000 | -0.70000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Ca1_1:
Atom | x | y | z |
1 | 0.12500 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.12500 | 0.25000 |
3 | 0.87500 | 0.87500 | 0.25000 |
4 | 0.87500 | 0.00000 | 0.75000 |
5 | 0.00000 | 0.87500 | 0.75000 |
6 | 0.12500 | 0.12500 | 0.75000 |
(2/3,1/3,1/3) + set click here to show and hide |
7 | 0.79167 | 0.33333 | 0.58333 |
8 | 0.66667 | 0.45833 | 0.58333 |
9 | 0.54167 | 0.20833 | 0.58333 |
10 | 0.54167 | 0.33333 | 0.08333 |
11 | 0.66667 | 0.20833 | 0.08333 |
12 | 0.79167 | 0.45833 | 0.08333 |
(1/3,2/3,2/3) + set click here to show and hide |
13 | 0.45833 | 0.66667 | 0.91667 |
14 | 0.33333 | 0.79167 | 0.91667 |
15 | 0.20833 | 0.54167 | 0.91667 |
16 | 0.20833 | 0.66667 | 0.41667 |
17 | 0.33333 | 0.54167 | 0.41667 |
18 | 0.45833 | 0.79167 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Ca1_2:
Atom | x | y | z |
1 | 0.62500 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.62500 | 0.25000 |
3 | 0.37500 | 0.37500 | 0.25000 |
4 | 0.37500 | 0.00000 | 0.75000 |
5 | 0.00000 | 0.37500 | 0.75000 |
6 | 0.62500 | 0.62500 | 0.75000 |
(2/3,1/3,1/3) + set click here to show and hide |
7 | 0.29167 | 0.33333 | 0.58333 |
8 | 0.66667 | 0.95833 | 0.58333 |
9 | 0.04167 | 0.70833 | 0.58333 |
10 | 0.04167 | 0.33333 | 0.08333 |
11 | 0.66667 | 0.70833 | 0.08333 |
12 | 0.29167 | 0.95833 | 0.08333 |
(1/3,2/3,2/3) + set click here to show and hide |
13 | 0.95833 | 0.66667 | 0.91667 |
14 | 0.33333 | 0.29167 | 0.91667 |
15 | 0.70833 | 0.04167 | 0.91667 |
16 | 0.70833 | 0.66667 | 0.41667 |
17 | 0.33333 | 0.04167 | 0.41667 |
18 | 0.95833 | 0.29167 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Y1_1:
Atom | x | y | z |
1 | 0.12500 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.12500 | 0.25000 |
3 | 0.87500 | 0.87500 | 0.25000 |
4 | 0.87500 | 0.00000 | 0.75000 |
5 | 0.00000 | 0.87500 | 0.75000 |
6 | 0.12500 | 0.12500 | 0.75000 |
(2/3,1/3,1/3) + set click here to show and hide |
7 | 0.79167 | 0.33333 | 0.58333 |
8 | 0.66667 | 0.45833 | 0.58333 |
9 | 0.54167 | 0.20833 | 0.58333 |
10 | 0.54167 | 0.33333 | 0.08333 |
11 | 0.66667 | 0.20833 | 0.08333 |
12 | 0.79167 | 0.45833 | 0.08333 |
(1/3,2/3,2/3) + set click here to show and hide |
13 | 0.45833 | 0.66667 | 0.91667 |
14 | 0.33333 | 0.79167 | 0.91667 |
15 | 0.20833 | 0.54167 | 0.91667 |
16 | 0.20833 | 0.66667 | 0.41667 |
17 | 0.33333 | 0.54167 | 0.41667 |
18 | 0.45833 | 0.79167 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Y1_2:
Atom | x | y | z |
1 | 0.62500 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.62500 | 0.25000 |
3 | 0.37500 | 0.37500 | 0.25000 |
4 | 0.37500 | 0.00000 | 0.75000 |
5 | 0.00000 | 0.37500 | 0.75000 |
6 | 0.62500 | 0.62500 | 0.75000 |
(2/3,1/3,1/3) + set click here to show and hide |
7 | 0.29167 | 0.33333 | 0.58333 |
8 | 0.66667 | 0.95833 | 0.58333 |
9 | 0.04167 | 0.70833 | 0.58333 |
10 | 0.04167 | 0.33333 | 0.08333 |
11 | 0.66667 | 0.70833 | 0.08333 |
12 | 0.29167 | 0.95833 | 0.08333 |
(1/3,2/3,2/3) + set click here to show and hide |
13 | 0.95833 | 0.66667 | 0.91667 |
14 | 0.33333 | 0.29167 | 0.91667 |
15 | 0.70833 | 0.04167 | 0.91667 |
16 | 0.70833 | 0.66667 | 0.41667 |
17 | 0.33333 | 0.04167 | 0.41667 |
18 | 0.95833 | 0.29167 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Zr1_1:
Atom | x | y | z |
1 | 0.00000 | 0.00000 | 0.00000 |
2 | 0.00000 | 0.00000 | 0.50000 |
(2/3,1/3,1/3) + set click here to show and hide |
3 | 0.66667 | 0.33333 | 0.33333 |
4 | 0.66667 | 0.33333 | 0.83333 |
(1/3,2/3,2/3) + set click here to show and hide |
5 | 0.33333 | 0.66667 | 0.66667 |
6 | 0.33333 | 0.66667 | 0.16667 |
Set of atoms in the unit cell related by symmetry with the atom Zr1_2:
Atom | x | y | z |
1 | 0.50000 | 0.00000 | 0.00000 |
2 | 0.00000 | 0.50000 | 0.00000 |
3 | 0.50000 | 0.50000 | 0.00000 |
4 | 0.50000 | 0.00000 | 0.50000 |
5 | 0.00000 | 0.50000 | 0.50000 |
6 | 0.50000 | 0.50000 | 0.50000 |
(2/3,1/3,1/3) + set click here to show and hide |
7 | 0.16667 | 0.33333 | 0.33333 |
8 | 0.66667 | 0.83333 | 0.33333 |
9 | 0.16667 | 0.83333 | 0.33333 |
10 | 0.16667 | 0.33333 | 0.83333 |
11 | 0.66667 | 0.83333 | 0.83333 |
12 | 0.16667 | 0.83333 | 0.83333 |
(1/3,2/3,2/3) + set click here to show and hide |
13 | 0.83333 | 0.66667 | 0.66667 |
14 | 0.33333 | 0.16667 | 0.66667 |
15 | 0.83333 | 0.16667 | 0.66667 |
16 | 0.83333 | 0.66667 | 0.16667 |
17 | 0.33333 | 0.16667 | 0.16667 |
18 | 0.83333 | 0.16667 | 0.16667 |
Set of atoms in the unit cell related by symmetry with the atom O1_1:
Atom | x | y | z |
1 | 0.08800 | 0.09300 | 0.12300 |
2 | 0.90700 | 0.99500 | 0.12300 |
3 | 0.00500 | 0.91200 | 0.12300 |
4 | 0.00500 | 0.09300 | 0.62300 |
5 | 0.90700 | 0.91200 | 0.62300 |
6 | 0.08800 | 0.99500 | 0.62300 |
7 | 0.99500 | 0.90700 | 0.37700 |
8 | 0.09300 | 0.08800 | 0.37700 |
9 | 0.91200 | 0.00500 | 0.37700 |
10 | 0.91200 | 0.90700 | 0.87700 |
11 | 0.09300 | 0.00500 | 0.87700 |
12 | 0.99500 | 0.08800 | 0.87700 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.75467 | 0.42633 | 0.45633 |
14 | 0.57367 | 0.32833 | 0.45633 |
15 | 0.67167 | 0.24533 | 0.45633 |
16 | 0.67167 | 0.42633 | 0.95633 |
17 | 0.57367 | 0.24533 | 0.95633 |
18 | 0.75467 | 0.32833 | 0.95633 |
19 | 0.66167 | 0.24033 | 0.71033 |
20 | 0.75967 | 0.42133 | 0.71033 |
21 | 0.57867 | 0.33833 | 0.71033 |
22 | 0.57867 | 0.24033 | 0.21033 |
23 | 0.75967 | 0.33833 | 0.21033 |
24 | 0.66167 | 0.42133 | 0.21033 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.42133 | 0.75967 | 0.78967 |
26 | 0.24033 | 0.66167 | 0.78967 |
27 | 0.33833 | 0.57867 | 0.78967 |
28 | 0.33833 | 0.75967 | 0.28967 |
29 | 0.24033 | 0.57867 | 0.28967 |
30 | 0.42133 | 0.66167 | 0.28967 |
31 | 0.32833 | 0.57367 | 0.04367 |
32 | 0.42633 | 0.75467 | 0.04367 |
33 | 0.24533 | 0.67167 | 0.04367 |
34 | 0.24533 | 0.57367 | 0.54367 |
35 | 0.42633 | 0.67167 | 0.54367 |
36 | 0.32833 | 0.75467 | 0.54367 |
Set of atoms in the unit cell related by symmetry with the atom O1_2:
Atom | x | y | z |
1 | 0.11900 | 0.26200 | 0.17600 |
2 | 0.73800 | 0.85700 | 0.17600 |
3 | 0.14300 | 0.88100 | 0.17600 |
4 | 0.14300 | 0.26200 | 0.67600 |
5 | 0.73800 | 0.88100 | 0.67600 |
6 | 0.11900 | 0.85700 | 0.67600 |
7 | 0.85700 | 0.73800 | 0.32400 |
8 | 0.26200 | 0.11900 | 0.32400 |
9 | 0.88100 | 0.14300 | 0.32400 |
10 | 0.88100 | 0.73800 | 0.82400 |
11 | 0.26200 | 0.14300 | 0.82400 |
12 | 0.85700 | 0.11900 | 0.82400 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.78567 | 0.59533 | 0.50933 |
14 | 0.40467 | 0.19033 | 0.50933 |
15 | 0.80967 | 0.21433 | 0.50933 |
16 | 0.80967 | 0.59533 | 0.00933 |
17 | 0.40467 | 0.21433 | 0.00933 |
18 | 0.78567 | 0.19033 | 0.00933 |
19 | 0.52367 | 0.07133 | 0.65733 |
20 | 0.92867 | 0.45233 | 0.65733 |
21 | 0.54767 | 0.47633 | 0.65733 |
22 | 0.54767 | 0.07133 | 0.15733 |
23 | 0.92867 | 0.47633 | 0.15733 |
24 | 0.52367 | 0.45233 | 0.15733 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.45233 | 0.92867 | 0.84267 |
26 | 0.07133 | 0.52367 | 0.84267 |
27 | 0.47633 | 0.54767 | 0.84267 |
28 | 0.47633 | 0.92867 | 0.34267 |
29 | 0.07133 | 0.54767 | 0.34267 |
30 | 0.45233 | 0.52367 | 0.34267 |
31 | 0.19033 | 0.40467 | 0.99067 |
32 | 0.59533 | 0.78567 | 0.99067 |
33 | 0.21433 | 0.80967 | 0.99067 |
34 | 0.21433 | 0.40467 | 0.49067 |
35 | 0.59533 | 0.80967 | 0.49067 |
36 | 0.19033 | 0.78567 | 0.49067 |
Set of atoms in the unit cell related by symmetry with the atom O1_3:
Atom | x | y | z |
1 | 0.61300 | 0.70200 | 0.28100 |
2 | 0.29800 | 0.91100 | 0.28100 |
3 | 0.08900 | 0.38700 | 0.28100 |
4 | 0.08900 | 0.70200 | 0.78100 |
5 | 0.29800 | 0.38700 | 0.78100 |
6 | 0.61300 | 0.91100 | 0.78100 |
7 | 0.91100 | 0.29800 | 0.21900 |
8 | 0.70200 | 0.61300 | 0.21900 |
9 | 0.38700 | 0.08900 | 0.21900 |
10 | 0.38700 | 0.29800 | 0.71900 |
11 | 0.70200 | 0.08900 | 0.71900 |
12 | 0.91100 | 0.61300 | 0.71900 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.27967 | 0.03533 | 0.61433 |
14 | 0.96467 | 0.24433 | 0.61433 |
15 | 0.75567 | 0.72033 | 0.61433 |
16 | 0.75567 | 0.03533 | 0.11433 |
17 | 0.96467 | 0.72033 | 0.11433 |
18 | 0.27967 | 0.24433 | 0.11433 |
19 | 0.57767 | 0.63133 | 0.55233 |
20 | 0.36867 | 0.94633 | 0.55233 |
21 | 0.05367 | 0.42233 | 0.55233 |
22 | 0.05367 | 0.63133 | 0.05233 |
23 | 0.36867 | 0.42233 | 0.05233 |
24 | 0.57767 | 0.94633 | 0.05233 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.94633 | 0.36867 | 0.94767 |
26 | 0.63133 | 0.57767 | 0.94767 |
27 | 0.42233 | 0.05367 | 0.94767 |
28 | 0.42233 | 0.36867 | 0.44767 |
29 | 0.63133 | 0.05367 | 0.44767 |
30 | 0.94633 | 0.57767 | 0.44767 |
31 | 0.24433 | 0.96467 | 0.88567 |
32 | 0.03533 | 0.27967 | 0.88567 |
33 | 0.72033 | 0.75567 | 0.88567 |
34 | 0.72033 | 0.96467 | 0.38567 |
35 | 0.03533 | 0.75567 | 0.38567 |
36 | 0.24433 | 0.27967 | 0.38567 |
Set of atoms in the unit cell related by symmetry with the atom O1_4:
Atom | x | y | z |
1 | 0.50900 | 0.60900 | 0.07900 |
2 | 0.39100 | 0.90000 | 0.07900 |
3 | 0.10000 | 0.49100 | 0.07900 |
4 | 0.10000 | 0.60900 | 0.57900 |
5 | 0.39100 | 0.49100 | 0.57900 |
6 | 0.50900 | 0.90000 | 0.57900 |
7 | 0.90000 | 0.39100 | 0.42100 |
8 | 0.60900 | 0.50900 | 0.42100 |
9 | 0.49100 | 0.10000 | 0.42100 |
10 | 0.49100 | 0.39100 | 0.92100 |
11 | 0.60900 | 0.10000 | 0.92100 |
12 | 0.90000 | 0.50900 | 0.92100 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.17567 | 0.94233 | 0.41233 |
14 | 0.05767 | 0.23333 | 0.41233 |
15 | 0.76667 | 0.82433 | 0.41233 |
16 | 0.76667 | 0.94233 | 0.91233 |
17 | 0.05767 | 0.82433 | 0.91233 |
18 | 0.17567 | 0.23333 | 0.91233 |
19 | 0.56667 | 0.72433 | 0.75433 |
20 | 0.27567 | 0.84233 | 0.75433 |
21 | 0.15767 | 0.43333 | 0.75433 |
22 | 0.15767 | 0.72433 | 0.25433 |
23 | 0.27567 | 0.43333 | 0.25433 |
24 | 0.56667 | 0.84233 | 0.25433 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.84233 | 0.27567 | 0.74567 |
26 | 0.72433 | 0.56667 | 0.74567 |
27 | 0.43333 | 0.15767 | 0.74567 |
28 | 0.43333 | 0.27567 | 0.24567 |
29 | 0.72433 | 0.15767 | 0.24567 |
30 | 0.84233 | 0.56667 | 0.24567 |
31 | 0.23333 | 0.05767 | 0.08767 |
32 | 0.94233 | 0.17567 | 0.08767 |
33 | 0.82433 | 0.76667 | 0.08767 |
34 | 0.82433 | 0.05767 | 0.58767 |
35 | 0.94233 | 0.76667 | 0.58767 |
36 | 0.23333 | 0.17567 | 0.58767 |
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