MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

a	b	c
2	0	0	a_p
0	1	0	b_p
0	0	2	c_p

origin shift
0	a_p
0	b_p
0	c_p

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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	-x,-y,-z,+1	{ -1 \| 0 }
(1/2,0,1/2) + set click here to show and hide
3	x+1/2,y,z+1/2,+1	{ 1 \| 1/2 0 1/2 }
4	-x+1/2,-y,-z+1/2,+1	{ -1 \| 1/2 0 1/2 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	-x,-y,-z+1/2,-1	{ -1' \| 0 0 1/2 }
(1/2,0,0)' + set click here to show and hide
7	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
8	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

a_s	b_s	c_s
1/2	0	0	a
0	1	0	b
-1/2	0	1	c

origin shift
0	a
0	b
0	c

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

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

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.25000	0.00000	0.25000	4	m_x,m_y,m_z	0.0	3.2(1)	0.0	3.20

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1	S	0.07400	0.24500	0.35650	8
O1	O	0.06800	0.77800	0.20300	8
O2	O	0.17100	0.27100	0.30000	8
O3	O	0.07650	0.04200	0.41700	8
O4	O	0.39900	0.53400	0.07800	8
N1	N	0.21550	0.17700	0.12000	8
H1	H	0.19000	0.06800	0.06500	8
H2	H	0.30750	0.28300	0.11500	8
N2	N	0.12100	0.32800	0.10900	8
H3	H	0.12150	0.40600	0.04750	8
H4	H	0.04100	0.23200	0.11150	8
H5	H	0.16100	0.46600	0.16950	8

[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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.25000	m_x,m_y,m_z	0.00000	3.20000	0.00000
(1/2,0,1/2) + set click here to show and hide
2	0.75000	0.00000	0.75000	m_x,m_y,m_z	0.00000	3.20000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.00000	0.75000	-m_x,-m_y,-m_z	0.00000	-3.20000	0.00000
(1/2,0,0)' + set click here to show and hide
4	0.75000	0.00000	0.25000	-m_x,-m_y,-m_z	0.00000	-3.20000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.07400	0.24500	0.35650
2	0.92600	0.75500	0.64350
(1/2,0,1/2) + set click here to show and hide
3	0.57400	0.24500	0.85650
4	0.42600	0.75500	0.14350
(0,0,1/2)' + set click here to show and hide
5	0.07400	0.24500	0.85650
6	0.92600	0.75500	0.14350
(1/2,0,0)' + set click here to show and hide
7	0.57400	0.24500	0.35650
8	0.42600	0.75500	0.64350

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

Atom	x	y	z
1	0.06800	0.77800	0.20300
2	0.93200	0.22200	0.79700
(1/2,0,1/2) + set click here to show and hide
3	0.56800	0.77800	0.70300
4	0.43200	0.22200	0.29700
(0,0,1/2)' + set click here to show and hide
5	0.06800	0.77800	0.70300
6	0.93200	0.22200	0.29700
(1/2,0,0)' + set click here to show and hide
7	0.56800	0.77800	0.20300
8	0.43200	0.22200	0.79700

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

Atom	x	y	z
1	0.17100	0.27100	0.30000
2	0.82900	0.72900	0.70000
(1/2,0,1/2) + set click here to show and hide
3	0.67100	0.27100	0.80000
4	0.32900	0.72900	0.20000
(0,0,1/2)' + set click here to show and hide
5	0.17100	0.27100	0.80000
6	0.82900	0.72900	0.20000
(1/2,0,0)' + set click here to show and hide
7	0.67100	0.27100	0.30000
8	0.32900	0.72900	0.70000

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

Atom	x	y	z
1	0.07650	0.04200	0.41700
2	0.92350	0.95800	0.58300
(1/2,0,1/2) + set click here to show and hide
3	0.57650	0.04200	0.91700
4	0.42350	0.95800	0.08300
(0,0,1/2)' + set click here to show and hide
5	0.07650	0.04200	0.91700
6	0.92350	0.95800	0.08300
(1/2,0,0)' + set click here to show and hide
7	0.57650	0.04200	0.41700
8	0.42350	0.95800	0.58300

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

Atom	x	y	z
1	0.39900	0.53400	0.07800
2	0.60100	0.46600	0.92200
(1/2,0,1/2) + set click here to show and hide
3	0.89900	0.53400	0.57800
4	0.10100	0.46600	0.42200
(0,0,1/2)' + set click here to show and hide
5	0.39900	0.53400	0.57800
6	0.60100	0.46600	0.42200
(1/2,0,0)' + set click here to show and hide
7	0.89900	0.53400	0.07800
8	0.10100	0.46600	0.92200

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

Atom	x	y	z
1	0.21550	0.17700	0.12000
2	0.78450	0.82300	0.88000
(1/2,0,1/2) + set click here to show and hide
3	0.71550	0.17700	0.62000
4	0.28450	0.82300	0.38000
(0,0,1/2)' + set click here to show and hide
5	0.21550	0.17700	0.62000
6	0.78450	0.82300	0.38000
(1/2,0,0)' + set click here to show and hide
7	0.71550	0.17700	0.12000
8	0.28450	0.82300	0.88000

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.19000	0.06800	0.06500
2	0.81000	0.93200	0.93500
(1/2,0,1/2) + set click here to show and hide
3	0.69000	0.06800	0.56500
4	0.31000	0.93200	0.43500
(0,0,1/2)' + set click here to show and hide
5	0.19000	0.06800	0.56500
6	0.81000	0.93200	0.43500
(1/2,0,0)' + set click here to show and hide
7	0.69000	0.06800	0.06500
8	0.31000	0.93200	0.93500

Set of atoms in the unit cell related by symmetry with the atom H2:

Atom	x	y	z
1	0.30750	0.28300	0.11500
2	0.69250	0.71700	0.88500
(1/2,0,1/2) + set click here to show and hide
3	0.80750	0.28300	0.61500
4	0.19250	0.71700	0.38500
(0,0,1/2)' + set click here to show and hide
5	0.30750	0.28300	0.61500
6	0.69250	0.71700	0.38500
(1/2,0,0)' + set click here to show and hide
7	0.80750	0.28300	0.11500
8	0.19250	0.71700	0.88500

Set of atoms in the unit cell related by symmetry with the atom N2:

Atom	x	y	z
1	0.12100	0.32800	0.10900
2	0.87900	0.67200	0.89100
(1/2,0,1/2) + set click here to show and hide
3	0.62100	0.32800	0.60900
4	0.37900	0.67200	0.39100
(0,0,1/2)' + set click here to show and hide
5	0.12100	0.32800	0.60900
6	0.87900	0.67200	0.39100
(1/2,0,0)' + set click here to show and hide
7	0.62100	0.32800	0.10900
8	0.37900	0.67200	0.89100

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.12150	0.40600	0.04750
2	0.87850	0.59400	0.95250
(1/2,0,1/2) + set click here to show and hide
3	0.62150	0.40600	0.54750
4	0.37850	0.59400	0.45250
(0,0,1/2)' + set click here to show and hide
5	0.12150	0.40600	0.54750
6	0.87850	0.59400	0.45250
(1/2,0,0)' + set click here to show and hide
7	0.62150	0.40600	0.04750
8	0.37850	0.59400	0.95250

Set of atoms in the unit cell related by symmetry with the atom H4:

Atom	x	y	z
1	0.04100	0.23200	0.11150
2	0.95900	0.76800	0.88850
(1/2,0,1/2) + set click here to show and hide
3	0.54100	0.23200	0.61150
4	0.45900	0.76800	0.38850
(0,0,1/2)' + set click here to show and hide
5	0.04100	0.23200	0.61150
6	0.95900	0.76800	0.38850
(1/2,0,0)' + set click here to show and hide
7	0.54100	0.23200	0.11150
8	0.45900	0.76800	0.88850

Set of atoms in the unit cell related by symmetry with the atom H5:

Atom	x	y	z
1	0.16100	0.46600	0.16950
2	0.83900	0.53400	0.83050
(1/2,0,1/2) + set click here to show and hide
3	0.66100	0.46600	0.66950
4	0.33900	0.53400	0.33050
(0,0,1/2)' + set click here to show and hide
5	0.16100	0.46600	0.66950
6	0.83900	0.53400	0.33050
(1/2,0,0)' + set click here to show and hide
7	0.66100	0.46600	0.16950
8	0.33900	0.53400	0.83050

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.25000	0.00000	0.25000	4	m_x,m_y,m_z	0.0	3.2(1)	0.0	3.20

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

label	dim. small irrep	dim. full irrep	action	number of modes
mU1+	1	1	primary	3

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

Mn(N₂H₅)₂(SO₄)₂ (#1.736)

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

Mn(N2H5)2(SO4)2 (#1.736)

Mn(N₂H₅)₂(SO₄)₂ (#1.736)