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 | -0.10000 | 3.20000 | 0.60000 |
2 | 0.29167 | 0.45834 | 0.08333 | -my,mx-my,mz | -3.20000 | -3.30000 | 0.60000 |
3 | 0.54166 | 0.83333 | 0.08333 | -mx+my,-mx,mz | 3.30000 | 0.10000 | 0.60000 |
4 | 0.54166 | 0.70833 | 0.58333 | mx-my,-my,-mz | -3.30000 | -3.20000 | -0.60000 |
5 | 0.29167 | 0.83333 | 0.58333 | my,mx,-mz | 3.20000 | -0.10000 | -0.60000 |
6 | 0.16667 | 0.45834 | 0.58333 | -mx,-mx+my,-mz | 0.10000 | 3.30000 | -0.60000 |
7 | 0.45834 | 0.29167 | 0.41667 | -mx+my,my,mz | 3.30000 | 3.20000 | 0.60000 |
8 | 0.70833 | 0.16667 | 0.41667 | -my,-mx,mz | -3.20000 | 0.10000 | 0.60000 |
9 | 0.83333 | 0.54166 | 0.41667 | mx,mx-my,mz | -0.10000 | -3.30000 | 0.60000 |
10 | 0.83333 | 0.29167 | 0.91667 | -mx,-my,-mz | 0.10000 | -3.20000 | -0.60000 |
11 | 0.70833 | 0.54166 | 0.91667 | my,-mx+my,-mz | 3.20000 | 3.30000 | -0.60000 |
12 | 0.45834 | 0.16667 | 0.91667 | mx-my,mx,-mz | -3.30000 | -0.10000 | -0.60000 |
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13 | 0.83334 | 0.04166 | 0.41666 | mx,my,mz | -0.10000 | 3.20000 | 0.60000 |
14 | 0.95834 | 0.79167 | 0.41666 | -my,mx-my,mz | -3.20000 | -3.30000 | 0.60000 |
15 | 0.20833 | 0.16666 | 0.41666 | -mx+my,-mx,mz | 3.30000 | 0.10000 | 0.60000 |
16 | 0.20833 | 0.04166 | 0.91666 | mx-my,-my,-mz | -3.30000 | -3.20000 | -0.60000 |
17 | 0.95834 | 0.16666 | 0.91666 | my,mx,-mz | 3.20000 | -0.10000 | -0.60000 |
18 | 0.83334 | 0.79167 | 0.91666 | -mx,-mx+my,-mz | 0.10000 | 3.30000 | -0.60000 |
19 | 0.12501 | 0.62500 | 0.75000 | -mx+my,my,mz | 3.30000 | 3.20000 | 0.60000 |
20 | 0.37500 | 0.50000 | 0.75000 | -my,-mx,mz | -3.20000 | 0.10000 | 0.60000 |
21 | 0.50000 | 0.87499 | 0.75000 | mx,mx-my,mz | -0.10000 | -3.30000 | 0.60000 |
22 | 0.50000 | 0.62500 | 0.25000 | -mx,-my,-mz | 0.10000 | -3.20000 | -0.60000 |
23 | 0.37500 | 0.87499 | 0.25000 | my,-mx+my,-mz | 3.20000 | 3.30000 | -0.60000 |
24 | 0.12501 | 0.50000 | 0.25000 | mx-my,mx,-mz | -3.30000 | -0.10000 | -0.60000 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.50000 | 0.37500 | 0.75000 | mx,my,mz | -0.10000 | 3.20000 | 0.60000 |
26 | 0.62500 | 0.12501 | 0.75000 | -my,mx-my,mz | -3.20000 | -3.30000 | 0.60000 |
27 | 0.87499 | 0.50000 | 0.75000 | -mx+my,-mx,mz | 3.30000 | 0.10000 | 0.60000 |
28 | 0.87499 | 0.37500 | 0.25000 | mx-my,-my,-mz | -3.30000 | -3.20000 | -0.60000 |
29 | 0.62500 | 0.50000 | 0.25000 | my,mx,-mz | 3.20000 | -0.10000 | -0.60000 |
30 | 0.50000 | 0.12501 | 0.25000 | -mx,-mx+my,-mz | 0.10000 | 3.30000 | -0.60000 |
31 | 0.79167 | 0.95834 | 0.08334 | -mx+my,my,mz | 3.30000 | 3.20000 | 0.60000 |
32 | 0.04166 | 0.83334 | 0.08334 | -my,-mx,mz | -3.20000 | 0.10000 | 0.60000 |
33 | 0.16666 | 0.20833 | 0.08334 | mx,mx-my,mz | -0.10000 | -3.30000 | 0.60000 |
34 | 0.16666 | 0.95834 | 0.58334 | -mx,-my,-mz | 0.10000 | -3.20000 | -0.60000 |
35 | 0.04166 | 0.20833 | 0.58334 | my,-mx+my,-mz | 3.20000 | 3.30000 | -0.60000 |
36 | 0.79167 | 0.83334 | 0.58334 | mx-my,mx,-mz | -3.30000 | -0.10000 | -0.60000 |
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 | 0.08400 | 0.09100 | 0.12200 |
2 | 0.90900 | 0.99300 | 0.12200 |
3 | 0.00700 | 0.91600 | 0.12200 |
4 | 0.00700 | 0.09100 | 0.62200 |
5 | 0.90900 | 0.91600 | 0.62200 |
6 | 0.08400 | 0.99300 | 0.62200 |
7 | 0.99300 | 0.90900 | 0.37800 |
8 | 0.09100 | 0.08400 | 0.37800 |
9 | 0.91600 | 0.00700 | 0.37800 |
10 | 0.91600 | 0.90900 | 0.87800 |
11 | 0.09100 | 0.00700 | 0.87800 |
12 | 0.99300 | 0.08400 | 0.87800 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.75067 | 0.42433 | 0.45533 |
14 | 0.57567 | 0.32633 | 0.45533 |
15 | 0.67367 | 0.24933 | 0.45533 |
16 | 0.67367 | 0.42433 | 0.95533 |
17 | 0.57567 | 0.24933 | 0.95533 |
18 | 0.75067 | 0.32633 | 0.95533 |
19 | 0.65967 | 0.24233 | 0.71133 |
20 | 0.75767 | 0.41733 | 0.71133 |
21 | 0.58267 | 0.34033 | 0.71133 |
22 | 0.58267 | 0.24233 | 0.21133 |
23 | 0.75767 | 0.34033 | 0.21133 |
24 | 0.65967 | 0.41733 | 0.21133 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.41733 | 0.75767 | 0.78867 |
26 | 0.24233 | 0.65967 | 0.78867 |
27 | 0.34033 | 0.58267 | 0.78867 |
28 | 0.34033 | 0.75767 | 0.28867 |
29 | 0.24233 | 0.58267 | 0.28867 |
30 | 0.41733 | 0.65967 | 0.28867 |
31 | 0.32633 | 0.57567 | 0.04467 |
32 | 0.42433 | 0.75067 | 0.04467 |
33 | 0.24933 | 0.67367 | 0.04467 |
34 | 0.24933 | 0.57567 | 0.54467 |
35 | 0.42433 | 0.67367 | 0.54467 |
36 | 0.32633 | 0.75067 | 0.54467 |
Set of atoms in the unit cell related by symmetry with the atom O1_2:
Atom | x | y | z |
1 | 0.11900 | 0.26000 | 0.17500 |
2 | 0.74000 | 0.85900 | 0.17500 |
3 | 0.14100 | 0.88100 | 0.17500 |
4 | 0.14100 | 0.26000 | 0.67500 |
5 | 0.74000 | 0.88100 | 0.67500 |
6 | 0.11900 | 0.85900 | 0.67500 |
7 | 0.85900 | 0.74000 | 0.32500 |
8 | 0.26000 | 0.11900 | 0.32500 |
9 | 0.88100 | 0.14100 | 0.32500 |
10 | 0.88100 | 0.74000 | 0.82500 |
11 | 0.26000 | 0.14100 | 0.82500 |
12 | 0.85900 | 0.11900 | 0.82500 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.78567 | 0.59333 | 0.50833 |
14 | 0.40667 | 0.19233 | 0.50833 |
15 | 0.80767 | 0.21433 | 0.50833 |
16 | 0.80767 | 0.59333 | 0.00833 |
17 | 0.40667 | 0.21433 | 0.00833 |
18 | 0.78567 | 0.19233 | 0.00833 |
19 | 0.52567 | 0.07333 | 0.65833 |
20 | 0.92667 | 0.45233 | 0.65833 |
21 | 0.54767 | 0.47433 | 0.65833 |
22 | 0.54767 | 0.07333 | 0.15833 |
23 | 0.92667 | 0.47433 | 0.15833 |
24 | 0.52567 | 0.45233 | 0.15833 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.45233 | 0.92667 | 0.84167 |
26 | 0.07333 | 0.52567 | 0.84167 |
27 | 0.47433 | 0.54767 | 0.84167 |
28 | 0.47433 | 0.92667 | 0.34167 |
29 | 0.07333 | 0.54767 | 0.34167 |
30 | 0.45233 | 0.52567 | 0.34167 |
31 | 0.19233 | 0.40667 | 0.99167 |
32 | 0.59333 | 0.78567 | 0.99167 |
33 | 0.21433 | 0.80767 | 0.99167 |
34 | 0.21433 | 0.40667 | 0.49167 |
35 | 0.59333 | 0.80767 | 0.49167 |
36 | 0.19233 | 0.78567 | 0.49167 |
Set of atoms in the unit cell related by symmetry with the atom O1_3:
Atom | x | y | z |
1 | 0.61000 | 0.70200 | 0.28200 |
2 | 0.29800 | 0.90800 | 0.28200 |
3 | 0.09200 | 0.39000 | 0.28200 |
4 | 0.09200 | 0.70200 | 0.78200 |
5 | 0.29800 | 0.39000 | 0.78200 |
6 | 0.61000 | 0.90800 | 0.78200 |
7 | 0.90800 | 0.29800 | 0.21800 |
8 | 0.70200 | 0.61000 | 0.21800 |
9 | 0.39000 | 0.09200 | 0.21800 |
10 | 0.39000 | 0.29800 | 0.71800 |
11 | 0.70200 | 0.09200 | 0.71800 |
12 | 0.90800 | 0.61000 | 0.71800 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.27667 | 0.03533 | 0.61533 |
14 | 0.96467 | 0.24133 | 0.61533 |
15 | 0.75867 | 0.72333 | 0.61533 |
16 | 0.75867 | 0.03533 | 0.11533 |
17 | 0.96467 | 0.72333 | 0.11533 |
18 | 0.27667 | 0.24133 | 0.11533 |
19 | 0.57467 | 0.63133 | 0.55133 |
20 | 0.36867 | 0.94333 | 0.55133 |
21 | 0.05667 | 0.42533 | 0.55133 |
22 | 0.05667 | 0.63133 | 0.05133 |
23 | 0.36867 | 0.42533 | 0.05133 |
24 | 0.57467 | 0.94333 | 0.05133 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.94333 | 0.36867 | 0.94867 |
26 | 0.63133 | 0.57467 | 0.94867 |
27 | 0.42533 | 0.05667 | 0.94867 |
28 | 0.42533 | 0.36867 | 0.44867 |
29 | 0.63133 | 0.05667 | 0.44867 |
30 | 0.94333 | 0.57467 | 0.44867 |
31 | 0.24133 | 0.96467 | 0.88467 |
32 | 0.03533 | 0.27667 | 0.88467 |
33 | 0.72333 | 0.75867 | 0.88467 |
34 | 0.72333 | 0.96467 | 0.38467 |
35 | 0.03533 | 0.75867 | 0.38467 |
36 | 0.24133 | 0.27667 | 0.38467 |
Set of atoms in the unit cell related by symmetry with the atom O1_4:
Atom | x | y | z |
1 | 0.50500 | 0.60800 | 0.08000 |
2 | 0.39200 | 0.89700 | 0.08000 |
3 | 0.10300 | 0.49500 | 0.08000 |
4 | 0.10300 | 0.60800 | 0.58000 |
5 | 0.39200 | 0.49500 | 0.58000 |
6 | 0.50500 | 0.89700 | 0.58000 |
7 | 0.89700 | 0.39200 | 0.42000 |
8 | 0.60800 | 0.50500 | 0.42000 |
9 | 0.49500 | 0.10300 | 0.42000 |
10 | 0.49500 | 0.39200 | 0.92000 |
11 | 0.60800 | 0.10300 | 0.92000 |
12 | 0.89700 | 0.50500 | 0.92000 |
(2/3,1/3,1/3) + set click here to show and hide |
13 | 0.17167 | 0.94133 | 0.41333 |
14 | 0.05867 | 0.23033 | 0.41333 |
15 | 0.76967 | 0.82833 | 0.41333 |
16 | 0.76967 | 0.94133 | 0.91333 |
17 | 0.05867 | 0.82833 | 0.91333 |
18 | 0.17167 | 0.23033 | 0.91333 |
19 | 0.56367 | 0.72533 | 0.75333 |
20 | 0.27467 | 0.83833 | 0.75333 |
21 | 0.16167 | 0.43633 | 0.75333 |
22 | 0.16167 | 0.72533 | 0.25333 |
23 | 0.27467 | 0.43633 | 0.25333 |
24 | 0.56367 | 0.83833 | 0.25333 |
(1/3,2/3,2/3) + set click here to show and hide |
25 | 0.83833 | 0.27467 | 0.74667 |
26 | 0.72533 | 0.56367 | 0.74667 |
27 | 0.43633 | 0.16167 | 0.74667 |
28 | 0.43633 | 0.27467 | 0.24667 |
29 | 0.72533 | 0.16167 | 0.24667 |
30 | 0.83833 | 0.56367 | 0.24667 |
31 | 0.23033 | 0.05867 | 0.08667 |
32 | 0.94133 | 0.17167 | 0.08667 |
33 | 0.82833 | 0.76967 | 0.08667 |
34 | 0.82833 | 0.05867 | 0.58667 |
35 | 0.94133 | 0.76967 | 0.58667 |
36 | 0.23033 | 0.17167 | 0.58667 |
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