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):

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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	-z,x,-y,+1	{ 3⁺_-1-11 \| 0 }
3	y,-z,-x,+1	{ 3^-_-1-11 \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	z,-x,y,+1	{ -3⁺_-1-11 \| 0 }
6	-y,z,x,+1	{ -3^-_-1-11 \| 0 }
(1/2,1/2,1/2)' + set click here to show and hide
7	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
8	-z+1/2,x+1/2,-y+1/2,-1	{ 3'⁺_-1-11 \| 1/2 1/2 1/2 }
9	y+1/2,-z+1/2,-x+1/2,-1	{ 3'^-_-1-11 \| 1/2 1/2 1/2 }
10	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
11	z+1/2,-x+1/2,y+1/2,-1	{ -3'⁺_-1-11 \| 1/2 1/2 1/2 }
12	-y+1/2,z+1/2,x+1/2,-1	{ -3'^-_-1-11 \| 1/2 1/2 1/2 }

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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):

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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	-z,x,-y,+1	3⁺_-1-11
3	y,-z,-x,+1	3^-_-1-11
4	-x,-y,-z,+1	-1
5	z,-x,y,+1	-3⁺_-1-11
6	-y,z,x,+1	-3^-_-1-11
1' + set click here to show and hide
7	x,y,z,-1	1'
8	-z,x,-y,-1	3'⁺_-1-11
9	y,-z,-x,-1	3'^-_-1-11
10	-x,-y,-z,-1	-1'
11	z,-x,y,-1	-3'⁺_-1-11
12	-y,z,x,-1	-3'^-_-1-11

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.50000	0.50000	0.92	6	m_x,m_y,m_z	0.0	2.95	2.95	4.17

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
V2	V	0.00000	0.50000	0.50000	0.08	6
La	La	0.00000	0.00000	0.00000	1.	2
V1_1	V	0.25000	0.25000	0.25000	0.94	6
V1_2	V	0.75000	0.75000	0.25000	0.94	2
Mn2_1	Mn	0.25000	0.25000	0.25000	0.06	6
Mn2_2	Mn	0.75000	0.75000	0.25000	0.06	2
O_1	O	0.00000	0.1933(2)	0.2951(2)	1.	12
O_2	O	0.00000	0.8067(2)	0.2951(2)	1.	12

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	0.00000	0.50000	0.50000	m_x,m_y,m_z	0.00000	2.95000	2.95000
2	0.50000	0.00000	0.50000	-m_z,m_x,-m_y	-2.95000	0.00000	-2.95000
3	0.50000	0.50000	0.00000	m_y,-m_z,-m_x	2.95000	-2.95000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	0.00000	-2.95000	-2.95000
5	0.00000	0.50000	0.00000	m_z,-m_x,m_y	2.95000	0.00000	2.95000
6	0.00000	0.00000	0.50000	-m_y,m_z,m_x	-2.95000	2.95000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom V2:

Atom	x	y	z
1	0.00000	0.50000	0.50000
2	0.50000	0.00000	0.50000
3	0.50000	0.50000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.50000	0.00000	0.00000
5	0.00000	0.50000	0.00000
6	0.00000	0.00000	0.50000

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

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom V1_1:

Atom	x	y	z
1	0.25000	0.25000	0.25000
2	0.75000	0.25000	0.75000
3	0.25000	0.75000	0.75000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.75000	0.75000	0.75000
5	0.25000	0.75000	0.25000
6	0.75000	0.25000	0.25000

Set of atoms in the unit cell related by symmetry with the atom V1_2:

Atom	x	y	z
1	0.75000	0.75000	0.25000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.25000	0.25000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Mn2_1:

Atom	x	y	z
1	0.25000	0.25000	0.25000
2	0.75000	0.25000	0.75000
3	0.25000	0.75000	0.75000
(1/2,1/2,1/2)' + set click here to show and hide
4	0.75000	0.75000	0.75000
5	0.25000	0.75000	0.25000
6	0.75000	0.25000	0.25000

Set of atoms in the unit cell related by symmetry with the atom Mn2_2:

Atom	x	y	z
1	0.75000	0.75000	0.25000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.25000	0.25000	0.75000

Set of atoms in the unit cell related by symmetry with the atom O_1:

Atom	x	y	z
1	0.00000	0.19330	0.29510
2	0.70490	0.00000	0.80670
3	0.19330	0.70490	0.00000
4	0.00000	0.80670	0.70490
5	0.29510	0.00000	0.19330
6	0.80670	0.29510	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.50000	0.69330	0.79510
8	0.20490	0.50000	0.30670
9	0.69330	0.20490	0.50000
10	0.50000	0.30670	0.20490
11	0.79510	0.50000	0.69330
12	0.30670	0.79510	0.50000

Set of atoms in the unit cell related by symmetry with the atom O_2:

Atom	x	y	z
1	0.00000	0.80670	0.29510
2	0.70490	0.00000	0.19330
3	0.80670	0.70490	0.00000
4	0.00000	0.19330	0.70490
5	0.29510	0.00000	0.80670
6	0.19330	0.29510	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.50000	0.30670	0.79510
8	0.20490	0.50000	0.69330
9	0.30670	0.20490	0.50000
10	0.50000	0.69330	0.20490
11	0.79510	0.50000	0.30670
12	0.69330	0.79510	0.50000

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.50000	0.50000	0.92	6	m_x,m_y,m_z	0.0	2.95	2.95	4.17

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mH4+	3	3	special	primary	3

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