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

[Hide]

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'

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.17650	0.94	12	m_x,m_y,m_z	2.25	0.0	0.0	2.25
Ni2	Ni	0.00000	0.00000	0.07350	0.06	12	m_x,m_y,m_z	0.0	0.0	0.0	0.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ti1	Ti	0.00000	0.00000	0.17650	0.06	12
Ti2	Ti	0.00000	0.00000	0.07350	0.94	12
O1_1	O	0.30667	0.01333	0.12416	1.	12
O1_2	O	0.98667	0.29334	0.12416	1.	12
O1_3	O	0.70666	0.69333	0.12416	1.	12

[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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.17650	m_x,m_y,m_z	2.25000	0.00000	0.00000
2	0.00000	0.00000	0.82350	m_x,m_y,m_z	2.25000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.50983	m_x,m_y,m_z	2.25000	0.00000	0.00000
4	0.33333	0.66667	0.15683	m_x,m_y,m_z	2.25000	0.00000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.84317	m_x,m_y,m_z	2.25000	0.00000	0.00000
6	0.66667	0.33333	0.49017	m_x,m_y,m_z	2.25000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.67650	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
8	0.00000	0.00000	0.32350	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.00983	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
10	0.33333	0.66667	0.65683	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.34317	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
12	0.66667	0.33333	0.99017	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.07350	m_x,m_y,m_z	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.92650	m_x,m_y,m_z	0.00000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.40683	m_x,m_y,m_z	0.00000	0.00000	0.00000
4	0.33333	0.66667	0.25983	m_x,m_y,m_z	0.00000	0.00000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.74017	m_x,m_y,m_z	0.00000	0.00000	0.00000
6	0.66667	0.33333	0.59317	m_x,m_y,m_z	0.00000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.57350	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
8	0.00000	0.00000	0.42650	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.90683	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
10	0.33333	0.66667	0.75983	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.24017	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
12	0.66667	0.33333	0.09317	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ti1:

Atom	x	y	z
1	0.00000	0.00000	0.17650
2	0.00000	0.00000	0.82350
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.50983
4	0.33333	0.66667	0.15683
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.84317
6	0.66667	0.33333	0.49017
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.67650
8	0.00000	0.00000	0.32350
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.00983
10	0.33333	0.66667	0.65683
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.34317
12	0.66667	0.33333	0.99017

Set of atoms in the unit cell related by symmetry with the atom Ti2:

Atom	x	y	z
1	0.00000	0.00000	0.07350
2	0.00000	0.00000	0.92650
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.40683
4	0.33333	0.66667	0.25983
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.74017
6	0.66667	0.33333	0.59317
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.57350
8	0.00000	0.00000	0.42650
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.90683
10	0.33333	0.66667	0.75983
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.24017
12	0.66667	0.33333	0.09317

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.30667	0.01333	0.12416
2	0.69333	0.98667	0.87584
(1/3,2/3,1/3) + set click here to show and hide
3	0.64000	0.68000	0.45749
4	0.02666	0.65334	0.20917
(2/3,1/3,2/3) + set click here to show and hide
5	0.97334	0.34666	0.79083
6	0.36000	0.32000	0.54251
(0,0,1/2)' + set click here to show and hide
7	0.30667	0.01333	0.62416
8	0.69333	0.98667	0.37584
(1/3,2/3,5/6)' + set click here to show and hide
9	0.64000	0.68000	0.95749
10	0.02666	0.65334	0.70917
(2/3,1/3,1/6)' + set click here to show and hide
11	0.97334	0.34666	0.29083
12	0.36000	0.32000	0.04251

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.98667	0.29334	0.12416
2	0.01333	0.70666	0.87584
(1/3,2/3,1/3) + set click here to show and hide
3	0.32000	0.96001	0.45749
4	0.34666	0.37333	0.20917
(2/3,1/3,2/3) + set click here to show and hide
5	0.65334	0.62667	0.79083
6	0.68000	0.03999	0.54251
(0,0,1/2)' + set click here to show and hide
7	0.98667	0.29334	0.62416
8	0.01333	0.70666	0.37584
(1/3,2/3,5/6)' + set click here to show and hide
9	0.32000	0.96001	0.95749
10	0.34666	0.37333	0.70917
(2/3,1/3,1/6)' + set click here to show and hide
11	0.65334	0.62667	0.29083
12	0.68000	0.03999	0.04251

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.70666	0.69333	0.12416
2	0.29334	0.30667	0.87584
(1/3,2/3,1/3) + set click here to show and hide
3	0.03999	0.36000	0.45749
4	0.62667	0.97334	0.20917
(2/3,1/3,2/3) + set click here to show and hide
5	0.37333	0.02666	0.79083
6	0.96001	0.64000	0.54251
(0,0,1/2)' + set click here to show and hide
7	0.70666	0.69333	0.62416
8	0.29334	0.30667	0.37584
(1/3,2/3,5/6)' + set click here to show and hide
9	0.03999	0.36000	0.95749
10	0.62667	0.97334	0.70917
(2/3,1/3,1/6)' + set click here to show and hide
11	0.37333	0.02666	0.29083
12	0.96001	0.64000	0.04251

[Hide]

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.00000	0.17650	0.94	12	m_x,m_y,m_z	2.25	0.0	0.0	2.25
Ni2	Ni	0.00000	0.00000	0.07350	0.06	12	m_x,m_y,m_z	0.0	0.0	0.0	0.00

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.17650	m_x,m_y,m_z	2.25000	0.00000	0.00000
2	0.00000	0.00000	0.82350	m_x,m_y,m_z	2.25000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.50983	m_x,m_y,m_z	2.25000	0.00000	0.00000
4	0.33333	0.66667	0.15683	m_x,m_y,m_z	2.25000	0.00000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.84317	m_x,m_y,m_z	2.25000	0.00000	0.00000
6	0.66667	0.33333	0.49017	m_x,m_y,m_z	2.25000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.67650	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
8	0.00000	0.00000	0.32350	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.00983	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
10	0.33333	0.66667	0.65683	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.34317	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000
12	0.66667	0.33333	0.99017	-m_x,-m_y,-m_z	-2.25000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.07350	m_x,m_y,m_z	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.92650	m_x,m_y,m_z	0.00000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.40683	m_x,m_y,m_z	0.00000	0.00000	0.00000
4	0.33333	0.66667	0.25983	m_x,m_y,m_z	0.00000	0.00000	0.00000
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.74017	m_x,m_y,m_z	0.00000	0.00000	0.00000
6	0.66667	0.33333	0.59317	m_x,m_y,m_z	0.00000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.57350	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
8	0.00000	0.00000	0.42650	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.90683	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
10	0.33333	0.66667	0.75983	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.24017	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000
12	0.66667	0.33333	0.09317	-m_x,-m_y,-m_z	0.00000	0.00000	0.00000

[Hide]

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mT2+T3+	2	2	general	primary	2
mT1+	1	1		secondary	1	no

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

NiTiO₃ (#1.579)

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

NiTiO3 (#1.579)

NiTiO₃ (#1.579)