MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
(1/3,2/3,1/3) + set click here to show and hide
4	x+1/3,y+2/3,z+1/3,+1	{ 1 \| 1/3 2/3 1/3 }
5	-y+1/3,x-y+2/3,z+1/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 1/3 }
6	-x+y+1/3,-x+2/3,z+1/3,+1	{ 3^-₀₀₁ \| 1/3 2/3 1/3 }
(2/3,1/3,2/3) + set click here to show and hide
7	x+2/3,y+1/3,z+2/3,+1	{ 1 \| 2/3 1/3 2/3 }
8	-y+2/3,x-y+1/3,z+2/3,+1	{ 3⁺₀₀₁ \| 2/3 1/3 2/3 }
9	-x+y+2/3,-x+1/3,z+2/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 2/3 }
(0,0,1/2)' + set click here to show and hide
10	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
11	-y,x-y,z+1/2,-1	{ 3'⁺₀₀₁ \| 0 0 1/2 }
12	-x+y,-x,z+1/2,-1	{ 3'^-₀₀₁ \| 0 0 1/2 }
(1/3,2/3,5/6)' + set click here to show and hide
13	x+1/3,y+2/3,z+5/6,-1	{ 1' \| 1/3 2/3 5/6 }
14	-y+1/3,x-y+2/3,z+5/6,-1	{ 3'⁺₀₀₁ \| 1/3 2/3 5/6 }
15	-x+y+1/3,-x+2/3,z+5/6,-1	{ 3'^-₀₀₁ \| 1/3 2/3 5/6 }
(2/3,1/3,1/6)' + set click here to show and hide
16	x+2/3,y+1/3,z+1/6,-1	{ 1' \| 2/3 1/3 1/6 }
17	-y+2/3,x-y+1/3,z+1/6,-1	{ 3'⁺₀₀₁ \| 2/3 1/3 1/6 }
18	-x+y+2/3,-x+1/3,z+1/6,-1	{ 3'^-₀₀₁ \| 2/3 1/3 1/6 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
1' + set click here to show and hide
4	x,y,z,-1	1'
5	-y,x-y,z,-1	3'⁺₀₀₁
6	-x+y,-x,z,-1	3'^-₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.50760	0.49240	0.25000	18	m_x,m_y,m_z	0.36(3)	0.36(3)	0.826(25)	0.90

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Pb1	Pb	0.00000	0.00000	0.00439	6
Se1	Se	0.00000	0.00000	0.34581	6
Se2	Se	0.00000	0.00000	0.15454	6
F1	F	0.00000	0.00000	0.42886	6
O1	O	0.00000	0.00000	0.06949	6
O2	O	0.46470	0.53530	0.19890	18
O3	O	0.53430	0.46570	0.30185	18
O4	O	0.10630	0.89370	0.25235	18
N1	N	0.00000	0.00000	0.25275	6

[Show all atoms in unit cell and their moment relations]

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	M_x	M_y	M_z
1	0.50760	0.49240	0.25000	m_x,m_y,m_z	0.36000	0.36000	0.82600
2	0.50760	0.01520	0.25000	-m_y,m_x-m_y,m_z	-0.36000	0.00000	0.82600
3	0.98480	0.49240	0.25000	-m_x+m_y,-m_x,m_z	0.00000	-0.36000	0.82600
(1/3,2/3,1/3) + set click here to show and hide
4	0.84093	0.15907	0.58333	m_x,m_y,m_z	0.36000	0.36000	0.82600
5	0.84093	0.68187	0.58333	-m_y,m_x-m_y,m_z	-0.36000	0.00000	0.82600
6	0.31813	0.15907	0.58333	-m_x+m_y,-m_x,m_z	0.00000	-0.36000	0.82600
(2/3,1/3,2/3) + set click here to show and hide
7	0.17427	0.82573	0.91667	m_x,m_y,m_z	0.36000	0.36000	0.82600
8	0.17427	0.34853	0.91667	-m_y,m_x-m_y,m_z	-0.36000	0.00000	0.82600
9	0.65147	0.82573	0.91667	-m_x+m_y,-m_x,m_z	0.00000	-0.36000	0.82600
(0,0,1/2)' + set click here to show and hide
10	0.50760	0.49240	0.75000	-m_x,-m_y,-m_z	-0.36000	-0.36000	-0.82600
11	0.50760	0.01520	0.75000	m_y,-m_x+m_y,-m_z	0.36000	0.00000	-0.82600
12	0.98480	0.49240	0.75000	m_x-m_y,m_x,-m_z	0.00000	0.36000	-0.82600
(1/3,2/3,5/6)' + set click here to show and hide
13	0.84093	0.15907	0.08333	-m_x,-m_y,-m_z	-0.36000	-0.36000	-0.82600
14	0.84093	0.68187	0.08333	m_y,-m_x+m_y,-m_z	0.36000	0.00000	-0.82600
15	0.31813	0.15907	0.08333	m_x-m_y,m_x,-m_z	0.00000	0.36000	-0.82600
(2/3,1/3,1/6)' + set click here to show and hide
16	0.17427	0.82573	0.41667	-m_x,-m_y,-m_z	-0.36000	-0.36000	-0.82600
17	0.17427	0.34853	0.41667	m_y,-m_x+m_y,-m_z	0.36000	0.00000	-0.82600
18	0.65147	0.82573	0.41667	m_x-m_y,m_x,-m_z	0.00000	0.36000	-0.82600

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Pb1:

Atom	x	y	z
1	0.00000	0.00000	0.00439
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.33772
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.67106
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.50439
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.83772
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.17106

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.00000	0.00000	0.34581
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.67914
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.01248
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.84581
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.17914
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.51248

Set of atoms in the unit cell related by symmetry with the atom Se2:

Atom	x	y	z
1	0.00000	0.00000	0.15454
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.48787
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.82121
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.65454
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.98787
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.32121

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.00000	0.00000	0.42886
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.76219
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.09553
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.92886
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.26219
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.59553

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00000	0.00000	0.06949
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.40282
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.73616
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.56949
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.90282
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.23616

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.46470	0.53530	0.19890
2	0.46470	0.92940	0.19890
3	0.07060	0.53530	0.19890
(1/3,2/3,1/3) + set click here to show and hide
4	0.79803	0.20197	0.53223
5	0.79803	0.59607	0.53223
6	0.40393	0.20197	0.53223
(2/3,1/3,2/3) + set click here to show and hide
7	0.13137	0.86863	0.86557
8	0.13137	0.26273	0.86557
9	0.73727	0.86863	0.86557
(0,0,1/2)' + set click here to show and hide
10	0.46470	0.53530	0.69890
11	0.46470	0.92940	0.69890
12	0.07060	0.53530	0.69890
(1/3,2/3,5/6)' + set click here to show and hide
13	0.79803	0.20197	0.03223
14	0.79803	0.59607	0.03223
15	0.40393	0.20197	0.03223
(2/3,1/3,1/6)' + set click here to show and hide
16	0.13137	0.86863	0.36557
17	0.13137	0.26273	0.36557
18	0.73727	0.86863	0.36557

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.53430	0.46570	0.30185
2	0.53430	0.06860	0.30185
3	0.93140	0.46570	0.30185
(1/3,2/3,1/3) + set click here to show and hide
4	0.86763	0.13237	0.63518
5	0.86763	0.73527	0.63518
6	0.26473	0.13237	0.63518
(2/3,1/3,2/3) + set click here to show and hide
7	0.20097	0.79903	0.96852
8	0.20097	0.40193	0.96852
9	0.59807	0.79903	0.96852
(0,0,1/2)' + set click here to show and hide
10	0.53430	0.46570	0.80185
11	0.53430	0.06860	0.80185
12	0.93140	0.46570	0.80185
(1/3,2/3,5/6)' + set click here to show and hide
13	0.86763	0.13237	0.13518
14	0.86763	0.73527	0.13518
15	0.26473	0.13237	0.13518
(2/3,1/3,1/6)' + set click here to show and hide
16	0.20097	0.79903	0.46852
17	0.20097	0.40193	0.46852
18	0.59807	0.79903	0.46852

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.10630	0.89370	0.25235
2	0.10630	0.21260	0.25235
3	0.78740	0.89370	0.25235
(1/3,2/3,1/3) + set click here to show and hide
4	0.43963	0.56037	0.58568
5	0.43963	0.87927	0.58568
6	0.12073	0.56037	0.58568
(2/3,1/3,2/3) + set click here to show and hide
7	0.77297	0.22703	0.91902
8	0.77297	0.54593	0.91902
9	0.45407	0.22703	0.91902
(0,0,1/2)' + set click here to show and hide
10	0.10630	0.89370	0.75235
11	0.10630	0.21260	0.75235
12	0.78740	0.89370	0.75235
(1/3,2/3,5/6)' + set click here to show and hide
13	0.43963	0.56037	0.08568
14	0.43963	0.87927	0.08568
15	0.12073	0.56037	0.08568
(2/3,1/3,1/6)' + set click here to show and hide
16	0.77297	0.22703	0.41902
17	0.77297	0.54593	0.41902
18	0.45407	0.22703	0.41902

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.00000	0.00000	0.25275
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.58608
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.91942
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.75275
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.08608
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.41942

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.50760	0.49240	0.25000	18	m_x,m_y,m_z	0.36(3)	0.36(3)	0.826(25)	0.90

[Show all magnetic atoms in unit cell and their moment relations]

label	dim. small irrep	dim. full irrep	action	number of modes
mT1	1	1	primary	1
mT2	1	1	primary	2

MAGNDATA: A Collection of magnetic structures with portable cif-type files

Pb(OF)Cu₃(SeO₃)₂(NO₃) (#1.833)

MAGNDATA: A Collection of magnetic structures with portable cif-type files

Pb(OF)Cu3(SeO3)2(NO3) (#1.833)

Pb(OF)Cu₃(SeO₃)₂(NO₃) (#1.833)