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 Ir1:
Atom | x | y | z | Symmetry constraints on M | Mx | My | Mz |
1 | 0.00000 | 0.00000 | 0.00000 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
2 | 0.00000 | 0.00000 | 0.50000 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(1/6,5/6,2/3) + set click here to show and hide |
3 | 0.16667 | 0.83333 | 0.66667 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
4 | 0.16667 | 0.83333 | 0.16667 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(1/3,2/3,1/3) + set click here to show and hide |
5 | 0.33333 | 0.66667 | 0.33333 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
6 | 0.33333 | 0.66667 | 0.83333 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(1/2,1/2,0) + set click here to show and hide |
7 | 0.50000 | 0.50000 | 0.00000 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
8 | 0.50000 | 0.50000 | 0.50000 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(2/3,1/3,2/3) + set click here to show and hide |
9 | 0.66667 | 0.33333 | 0.66667 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
10 | 0.66667 | 0.33333 | 0.16667 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(5/6,1/6,1/3) + set click here to show and hide |
11 | 0.83333 | 0.16667 | 0.33333 | mx,my,mz | -0.24000 | 0.04000 | 0.33000 |
12 | 0.83333 | 0.16667 | 0.83333 | my,mx,-mz | 0.04000 | -0.24000 | -0.33000 |
(1/3,1/6,1/3)' + set click here to show and hide |
13 | 0.33333 | 0.16667 | 0.33333 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
14 | 0.33333 | 0.16667 | 0.83333 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
(1/2,0,0)' + set click here to show and hide |
15 | 0.50000 | 0.00000 | 0.00000 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
16 | 0.50000 | 0.00000 | 0.50000 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
(2/3,5/6,2/3)' + set click here to show and hide |
17 | 0.66667 | 0.83333 | 0.66667 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
18 | 0.66667 | 0.83333 | 0.16667 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
(5/6,2/3,1/3)' + set click here to show and hide |
19 | 0.83333 | 0.66667 | 0.33333 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
20 | 0.83333 | 0.66667 | 0.83333 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
(0,1/2,0)' + set click here to show and hide |
21 | 0.00000 | 0.50000 | 0.00000 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
22 | 0.00000 | 0.50000 | 0.50000 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
(1/6,1/3,2/3)' + set click here to show and hide |
23 | 0.16667 | 0.33333 | 0.66667 | -mx,-my,-mz | 0.24000 | -0.04000 | -0.33000 |
24 | 0.16667 | 0.33333 | 0.16667 | -my,-mx,mz | -0.04000 | 0.24000 | 0.33000 |
Non-magnetic atoms:
Set of atoms in the unit cell related by symmetry with the atom Ca1_1:
Atom | x | y | z |
1 | 0.31896 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.31896 | 0.25000 |
3 | 0.68104 | 0.00000 | 0.75000 |
4 | 0.00000 | 0.68104 | 0.75000 |
(1/6,5/6,2/3) + set click here to show and hide |
5 | 0.48563 | 0.83333 | 0.91667 |
6 | 0.16667 | 0.15229 | 0.91667 |
7 | 0.84771 | 0.83333 | 0.41667 |
8 | 0.16667 | 0.51437 | 0.41667 |
(1/3,2/3,1/3) + set click here to show and hide |
9 | 0.65229 | 0.66667 | 0.58333 |
10 | 0.33333 | 0.98563 | 0.58333 |
11 | 0.01437 | 0.66667 | 0.08333 |
12 | 0.33333 | 0.34771 | 0.08333 |
(1/2,1/2,0) + set click here to show and hide |
13 | 0.81896 | 0.50000 | 0.25000 |
14 | 0.50000 | 0.81896 | 0.25000 |
15 | 0.18104 | 0.50000 | 0.75000 |
16 | 0.50000 | 0.18104 | 0.75000 |
(2/3,1/3,2/3) + set click here to show and hide |
17 | 0.98563 | 0.33333 | 0.91667 |
18 | 0.66667 | 0.65229 | 0.91667 |
19 | 0.34771 | 0.33333 | 0.41667 |
20 | 0.66667 | 0.01437 | 0.41667 |
(5/6,1/6,1/3) + set click here to show and hide |
21 | 0.15229 | 0.16667 | 0.58333 |
22 | 0.83333 | 0.48563 | 0.58333 |
23 | 0.51437 | 0.16667 | 0.08333 |
24 | 0.83333 | 0.84771 | 0.08333 |
(1/3,1/6,1/3)' + set click here to show and hide |
25 | 0.65229 | 0.16667 | 0.58333 |
26 | 0.33333 | 0.48563 | 0.58333 |
27 | 0.01437 | 0.16667 | 0.08333 |
28 | 0.33333 | 0.84771 | 0.08333 |
(1/2,0,0)' + set click here to show and hide |
29 | 0.81896 | 0.00000 | 0.25000 |
30 | 0.50000 | 0.31896 | 0.25000 |
31 | 0.18104 | 0.00000 | 0.75000 |
32 | 0.50000 | 0.68104 | 0.75000 |
(2/3,5/6,2/3)' + set click here to show and hide |
33 | 0.98563 | 0.83333 | 0.91667 |
34 | 0.66667 | 0.15229 | 0.91667 |
35 | 0.34771 | 0.83333 | 0.41667 |
36 | 0.66667 | 0.51437 | 0.41667 |
(5/6,2/3,1/3)' + set click here to show and hide |
37 | 0.15229 | 0.66667 | 0.58333 |
38 | 0.83333 | 0.98563 | 0.58333 |
39 | 0.51437 | 0.66667 | 0.08333 |
40 | 0.83333 | 0.34771 | 0.08333 |
(0,1/2,0)' + set click here to show and hide |
41 | 0.31896 | 0.50000 | 0.25000 |
42 | 0.00000 | 0.81896 | 0.25000 |
43 | 0.68104 | 0.50000 | 0.75000 |
44 | 0.00000 | 0.18104 | 0.75000 |
(1/6,1/3,2/3)' + set click here to show and hide |
45 | 0.48563 | 0.33333 | 0.91667 |
46 | 0.16667 | 0.65229 | 0.91667 |
47 | 0.84771 | 0.33333 | 0.41667 |
48 | 0.16667 | 0.01437 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Ca1_2:
Atom | x | y | z |
1 | 0.68104 | 0.68104 | 0.25000 |
2 | 0.31896 | 0.31896 | 0.75000 |
(1/6,5/6,2/3) + set click here to show and hide |
3 | 0.84771 | 0.51437 | 0.91667 |
4 | 0.48563 | 0.15229 | 0.41667 |
(1/3,2/3,1/3) + set click here to show and hide |
5 | 0.01437 | 0.34771 | 0.58333 |
6 | 0.65229 | 0.98563 | 0.08333 |
(1/2,1/2,0) + set click here to show and hide |
7 | 0.18104 | 0.18104 | 0.25000 |
8 | 0.81896 | 0.81896 | 0.75000 |
(2/3,1/3,2/3) + set click here to show and hide |
9 | 0.34771 | 0.01437 | 0.91667 |
10 | 0.98563 | 0.65229 | 0.41667 |
(5/6,1/6,1/3) + set click here to show and hide |
11 | 0.51437 | 0.84771 | 0.58333 |
12 | 0.15229 | 0.48563 | 0.08333 |
(1/3,1/6,1/3)' + set click here to show and hide |
13 | 0.01437 | 0.84771 | 0.58333 |
14 | 0.65229 | 0.48563 | 0.08333 |
(1/2,0,0)' + set click here to show and hide |
15 | 0.18104 | 0.68104 | 0.25000 |
16 | 0.81896 | 0.31896 | 0.75000 |
(2/3,5/6,2/3)' + set click here to show and hide |
17 | 0.34771 | 0.51437 | 0.91667 |
18 | 0.98563 | 0.15229 | 0.41667 |
(5/6,2/3,1/3)' + set click here to show and hide |
19 | 0.51437 | 0.34771 | 0.58333 |
20 | 0.15229 | 0.98563 | 0.08333 |
(0,1/2,0)' + set click here to show and hide |
21 | 0.68104 | 0.18104 | 0.25000 |
22 | 0.31896 | 0.81896 | 0.75000 |
(1/6,1/3,2/3)' + set click here to show and hide |
23 | 0.84771 | 0.01437 | 0.91667 |
24 | 0.48563 | 0.65229 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom Ca2:
Atom | x | y | z |
1 | 0.00000 | 0.00000 | 0.25000 |
2 | 0.00000 | 0.00000 | 0.75000 |
(1/6,5/6,2/3) + set click here to show and hide |
3 | 0.16667 | 0.83333 | 0.91667 |
4 | 0.16667 | 0.83333 | 0.41667 |
(1/3,2/3,1/3) + set click here to show and hide |
5 | 0.33333 | 0.66667 | 0.58333 |
6 | 0.33333 | 0.66667 | 0.08333 |
(1/2,1/2,0) + set click here to show and hide |
7 | 0.50000 | 0.50000 | 0.25000 |
8 | 0.50000 | 0.50000 | 0.75000 |
(2/3,1/3,2/3) + set click here to show and hide |
9 | 0.66667 | 0.33333 | 0.91667 |
10 | 0.66667 | 0.33333 | 0.41667 |
(5/6,1/6,1/3) + set click here to show and hide |
11 | 0.83333 | 0.16667 | 0.58333 |
12 | 0.83333 | 0.16667 | 0.08333 |
(1/3,1/6,1/3)' + set click here to show and hide |
13 | 0.33333 | 0.16667 | 0.58333 |
14 | 0.33333 | 0.16667 | 0.08333 |
(1/2,0,0)' + set click here to show and hide |
15 | 0.50000 | 0.00000 | 0.25000 |
16 | 0.50000 | 0.00000 | 0.75000 |
(2/3,5/6,2/3)' + set click here to show and hide |
17 | 0.66667 | 0.83333 | 0.91667 |
18 | 0.66667 | 0.83333 | 0.41667 |
(5/6,2/3,1/3)' + set click here to show and hide |
19 | 0.83333 | 0.66667 | 0.58333 |
20 | 0.83333 | 0.66667 | 0.08333 |
(0,1/2,0)' + set click here to show and hide |
21 | 0.00000 | 0.50000 | 0.25000 |
22 | 0.00000 | 0.50000 | 0.75000 |
(1/6,1/3,2/3)' + set click here to show and hide |
23 | 0.16667 | 0.33333 | 0.91667 |
24 | 0.16667 | 0.33333 | 0.41667 |
Set of atoms in the unit cell related by symmetry with the atom O1_1:
Atom | x | y | z |
1 | 0.42060 | 0.01425 | 0.10810 |
2 | 0.01425 | 0.42060 | 0.39190 |
3 | 0.57940 | 0.98575 | 0.89190 |
4 | 0.98575 | 0.57940 | 0.60810 |
(1/6,5/6,2/3) + set click here to show and hide |
5 | 0.58727 | 0.84758 | 0.77477 |
6 | 0.18092 | 0.25393 | 0.05857 |
7 | 0.74607 | 0.81908 | 0.55857 |
8 | 0.15242 | 0.41273 | 0.27477 |
(1/3,2/3,1/3) + set click here to show and hide |
9 | 0.75393 | 0.68092 | 0.44143 |
10 | 0.34758 | 0.08727 | 0.72523 |
11 | 0.91273 | 0.65242 | 0.22523 |
12 | 0.31908 | 0.24607 | 0.94143 |
(1/2,1/2,0) + set click here to show and hide |
13 | 0.92060 | 0.51425 | 0.10810 |
14 | 0.51425 | 0.92060 | 0.39190 |
15 | 0.07940 | 0.48575 | 0.89190 |
16 | 0.48575 | 0.07940 | 0.60810 |
(2/3,1/3,2/3) + set click here to show and hide |
17 | 0.08727 | 0.34758 | 0.77477 |
18 | 0.68092 | 0.75393 | 0.05857 |
19 | 0.24607 | 0.31908 | 0.55857 |
20 | 0.65242 | 0.91273 | 0.27477 |
(5/6,1/6,1/3) + set click here to show and hide |
21 | 0.25393 | 0.18092 | 0.44143 |
22 | 0.84758 | 0.58727 | 0.72523 |
23 | 0.41273 | 0.15242 | 0.22523 |
24 | 0.81908 | 0.74607 | 0.94143 |
(1/3,1/6,1/3)' + set click here to show and hide |
25 | 0.75393 | 0.18092 | 0.44143 |
26 | 0.34758 | 0.58727 | 0.72523 |
27 | 0.91273 | 0.15242 | 0.22523 |
28 | 0.31908 | 0.74607 | 0.94143 |
(1/2,0,0)' + set click here to show and hide |
29 | 0.92060 | 0.01425 | 0.10810 |
30 | 0.51425 | 0.42060 | 0.39190 |
31 | 0.07940 | 0.98575 | 0.89190 |
32 | 0.48575 | 0.57940 | 0.60810 |
(2/3,5/6,2/3)' + set click here to show and hide |
33 | 0.08727 | 0.84758 | 0.77477 |
34 | 0.68092 | 0.25393 | 0.05857 |
35 | 0.24607 | 0.81908 | 0.55857 |
36 | 0.65242 | 0.41273 | 0.27477 |
(5/6,2/3,1/3)' + set click here to show and hide |
37 | 0.25393 | 0.68092 | 0.44143 |
38 | 0.84758 | 0.08727 | 0.72523 |
39 | 0.41273 | 0.65242 | 0.22523 |
40 | 0.81908 | 0.24607 | 0.94143 |
(0,1/2,0)' + set click here to show and hide |
41 | 0.42060 | 0.51425 | 0.10810 |
42 | 0.01425 | 0.92060 | 0.39190 |
43 | 0.57940 | 0.48575 | 0.89190 |
44 | 0.98575 | 0.07940 | 0.60810 |
(1/6,1/3,2/3)' + set click here to show and hide |
45 | 0.58727 | 0.34758 | 0.77477 |
46 | 0.18092 | 0.75393 | 0.05857 |
47 | 0.74607 | 0.31908 | 0.55857 |
48 | 0.15242 | 0.91273 | 0.27477 |
Set of atoms in the unit cell related by symmetry with the atom O1_2:
Atom | x | y | z |
1 | 0.98575 | 0.40635 | 0.10810 |
2 | 0.40635 | 0.98575 | 0.39190 |
3 | 0.01425 | 0.59365 | 0.89190 |
4 | 0.59365 | 0.01425 | 0.60810 |
(1/6,5/6,2/3) + set click here to show and hide |
5 | 0.15242 | 0.23968 | 0.77477 |
6 | 0.57302 | 0.81908 | 0.05857 |
7 | 0.18092 | 0.42698 | 0.55857 |
8 | 0.76032 | 0.84758 | 0.27477 |
(1/3,2/3,1/3) + set click here to show and hide |
9 | 0.31908 | 0.07302 | 0.44143 |
10 | 0.73968 | 0.65242 | 0.72523 |
11 | 0.34758 | 0.26032 | 0.22523 |
12 | 0.92698 | 0.68092 | 0.94143 |
(1/2,1/2,0) + set click here to show and hide |
13 | 0.48575 | 0.90635 | 0.10810 |
14 | 0.90635 | 0.48575 | 0.39190 |
15 | 0.51425 | 0.09365 | 0.89190 |
16 | 0.09365 | 0.51425 | 0.60810 |
(2/3,1/3,2/3) + set click here to show and hide |
17 | 0.65242 | 0.73968 | 0.77477 |
18 | 0.07302 | 0.31908 | 0.05857 |
19 | 0.68092 | 0.92698 | 0.55857 |
20 | 0.26032 | 0.34758 | 0.27477 |
(5/6,1/6,1/3) + set click here to show and hide |
21 | 0.81908 | 0.57302 | 0.44143 |
22 | 0.23968 | 0.15242 | 0.72523 |
23 | 0.84758 | 0.76032 | 0.22523 |
24 | 0.42698 | 0.18092 | 0.94143 |
(1/3,1/6,1/3)' + set click here to show and hide |
25 | 0.31908 | 0.57302 | 0.44143 |
26 | 0.73968 | 0.15242 | 0.72523 |
27 | 0.34758 | 0.76032 | 0.22523 |
28 | 0.92698 | 0.18092 | 0.94143 |
(1/2,0,0)' + set click here to show and hide |
29 | 0.48575 | 0.40635 | 0.10810 |
30 | 0.90635 | 0.98575 | 0.39190 |
31 | 0.51425 | 0.59365 | 0.89190 |
32 | 0.09365 | 0.01425 | 0.60810 |
(2/3,5/6,2/3)' + set click here to show and hide |
33 | 0.65242 | 0.23968 | 0.77477 |
34 | 0.07302 | 0.81908 | 0.05857 |
35 | 0.68092 | 0.42698 | 0.55857 |
36 | 0.26032 | 0.84758 | 0.27477 |
(5/6,2/3,1/3)' + set click here to show and hide |
37 | 0.81908 | 0.07302 | 0.44143 |
38 | 0.23968 | 0.65242 | 0.72523 |
39 | 0.84758 | 0.26032 | 0.22523 |
40 | 0.42698 | 0.68092 | 0.94143 |
(0,1/2,0)' + set click here to show and hide |
41 | 0.98575 | 0.90635 | 0.10810 |
42 | 0.40635 | 0.48575 | 0.39190 |
43 | 0.01425 | 0.09365 | 0.89190 |
44 | 0.59365 | 0.51425 | 0.60810 |
(1/6,1/3,2/3)' + set click here to show and hide |
45 | 0.15242 | 0.73968 | 0.77477 |
46 | 0.57302 | 0.31908 | 0.05857 |
47 | 0.18092 | 0.92698 | 0.55857 |
48 | 0.76032 | 0.34758 | 0.27477 |
Set of atoms in the unit cell related by symmetry with the atom O1_3:
Atom | x | y | z |
1 | 0.59365 | 0.57940 | 0.10810 |
2 | 0.57940 | 0.59365 | 0.39190 |
3 | 0.40635 | 0.42060 | 0.89190 |
4 | 0.42060 | 0.40635 | 0.60810 |
(1/6,5/6,2/3) + set click here to show and hide |
5 | 0.76032 | 0.41273 | 0.77477 |
6 | 0.74607 | 0.42698 | 0.05857 |
7 | 0.57302 | 0.25393 | 0.55857 |
8 | 0.58727 | 0.23968 | 0.27477 |
(1/3,2/3,1/3) + set click here to show and hide |
9 | 0.92698 | 0.24607 | 0.44143 |
10 | 0.91273 | 0.26032 | 0.72523 |
11 | 0.73968 | 0.08727 | 0.22523 |
12 | 0.75393 | 0.07302 | 0.94143 |
(1/2,1/2,0) + set click here to show and hide |
13 | 0.09365 | 0.07940 | 0.10810 |
14 | 0.07940 | 0.09365 | 0.39190 |
15 | 0.90635 | 0.92060 | 0.89190 |
16 | 0.92060 | 0.90635 | 0.60810 |
(2/3,1/3,2/3) + set click here to show and hide |
17 | 0.26032 | 0.91273 | 0.77477 |
18 | 0.24607 | 0.92698 | 0.05857 |
19 | 0.07302 | 0.75393 | 0.55857 |
20 | 0.08727 | 0.73968 | 0.27477 |
(5/6,1/6,1/3) + set click here to show and hide |
21 | 0.42698 | 0.74607 | 0.44143 |
22 | 0.41273 | 0.76032 | 0.72523 |
23 | 0.23968 | 0.58727 | 0.22523 |
24 | 0.25393 | 0.57302 | 0.94143 |
(1/3,1/6,1/3)' + set click here to show and hide |
25 | 0.92698 | 0.74607 | 0.44143 |
26 | 0.91273 | 0.76032 | 0.72523 |
27 | 0.73968 | 0.58727 | 0.22523 |
28 | 0.75393 | 0.57302 | 0.94143 |
(1/2,0,0)' + set click here to show and hide |
29 | 0.09365 | 0.57940 | 0.10810 |
30 | 0.07940 | 0.59365 | 0.39190 |
31 | 0.90635 | 0.42060 | 0.89190 |
32 | 0.92060 | 0.40635 | 0.60810 |
(2/3,5/6,2/3)' + set click here to show and hide |
33 | 0.26032 | 0.41273 | 0.77477 |
34 | 0.24607 | 0.42698 | 0.05857 |
35 | 0.07302 | 0.25393 | 0.55857 |
36 | 0.08727 | 0.23968 | 0.27477 |
(5/6,2/3,1/3)' + set click here to show and hide |
37 | 0.42698 | 0.24607 | 0.44143 |
38 | 0.41273 | 0.26032 | 0.72523 |
39 | 0.23968 | 0.08727 | 0.22523 |
40 | 0.25393 | 0.07302 | 0.94143 |
(0,1/2,0)' + set click here to show and hide |
41 | 0.59365 | 0.07940 | 0.10810 |
42 | 0.57940 | 0.09365 | 0.39190 |
43 | 0.40635 | 0.92060 | 0.89190 |
44 | 0.42060 | 0.90635 | 0.60810 |
(1/6,1/3,2/3)' + set click here to show and hide |
45 | 0.76032 | 0.91273 | 0.77477 |
46 | 0.74607 | 0.92698 | 0.05857 |
47 | 0.57302 | 0.75393 | 0.55857 |
48 | 0.58727 | 0.73968 | 0.27477 |
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