MAGNDATA - Collection of Magnetic Structures

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y+1/2,-z+3/4,+1	{ 2₁₀₀ \| 1/2 1/2 3/4 }
3	-x+1/2,y+1/2,-z+3/4,+1	{ 2₀₁₀ \| 1/2 1/2 3/4 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x+1/2,-y+1/2,-z+3/4,-1	{ -1' \| 1/2 1/2 3/4 }
6	-x,y,z,-1	{ m'₁₀₀ \| 0 }
7	x,-y,z,-1	{ m'₀₁₀ \| 0 }
8	x+1/2,y+1/2,-z+3/4,-1	{ m'₀₀₁ \| 1/2 1/2 3/4 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Co1_1	Co	0.00000	0.50000	0.25000	2	0,0,m_z	2.1(1)	2.10
Co1_2	Co	0.50000	0.00000	0.25000	2	0,0,m_z	2.1(1)	2.10
Co1_3	Co	0.50000	0.00000	0.00000	2	0,0,m_z	2.1(1)	2.10
Co1_4	Co	0.00000	0.50000	0.00000	2	0,0,m_z	2.1(1)	2.10
Co1_5	Co	0.50000	0.50000	0.00000	2	0,0,m_z	-3.5(1)	3.50
Co1_6	Co	0.00000	0.00000	0.25000	1	0,0,m_z	3.5(1).	3.50

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1_1	Ca	0.00000	0.00000	0.00000	2
Ca1_2	Ca	0.50000	0.50000	0.25000	2
V1_1	V	0.25000	0.25000	0.12500	8
V1_2	V	0.75000	0.25000	0.37500	4
V1_3	V	0.75000	0.25000	0.87500	4
O1_1	O	0.00000	0.70100	0.09425	4
O1_2	O	0.00000	0.70100	0.90575	4
O1_3	O	0.18850	0.00000	0.35050	4
O1_4	O	0.18850	0.00000	0.64950	4
O1_5	O	0.70100	0.18850	0.00000	8
O1_6	O	0.50000	0.20100	0.34425	4
O1_7	O	0.50000	0.20100	0.15575	4
O1_8	O	0.68850	0.50000	0.60050	4
O1_9	O	0.68850	0.50000	0.89950	4
O1_10	O	0.20100	0.68850	0.25000	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 Co1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	0,0,m_z	0.00000	0.00000	2.10000
2	0.50000	0.00000	0.50000	0,0,-m_z	0.00000	0.00000	-2.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25000	0,0,m_z	0.00000	0.00000	2.10000
2	0.00000	0.50000	0.50000	0,0,-m_z	0.00000	0.00000	-2.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	2.10000
2	0.00000	0.50000	0.75000	0,0,-m_z	0.00000	0.00000	-2.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_4:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	2.10000
2	0.50000	0.00000	0.75000	0,0,-m_z	0.00000	0.00000	-2.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_5:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	-3.50000
2	0.00000	0.00000	0.75000	0,0,-m_z	0.00000	0.00000	3.50000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1_6:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.75000

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.50000	0.50000	0.25000
2	0.00000	0.00000	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	0.12500
2	0.75000	0.25000	0.62500
3	0.25000	0.75000	0.62500
4	0.75000	0.75000	0.12500
5	0.25000	0.25000	0.62500
6	0.75000	0.25000	0.12500
7	0.25000	0.75000	0.12500
8	0.75000	0.75000	0.62500

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

Atom	x	y	z
1	0.75000	0.25000	0.37500
2	0.25000	0.25000	0.37500
3	0.75000	0.75000	0.37500
4	0.25000	0.75000	0.37500

Set of atoms in the unit cell related by symmetry with the atom V1_3:

Atom	x	y	z
1	0.75000	0.25000	0.87500
2	0.25000	0.25000	0.87500
3	0.75000	0.75000	0.87500
4	0.25000	0.75000	0.87500

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

Atom	x	y	z
1	0.00000	0.70100	0.09425
2	0.50000	0.79900	0.65575
3	0.50000	0.20100	0.65575
4	0.00000	0.29900	0.09425

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

Atom	x	y	z
1	0.00000	0.70100	0.90575
2	0.50000	0.79900	0.84425
3	0.50000	0.20100	0.84425
4	0.00000	0.29900	0.90575

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

Atom	x	y	z
1	0.18850	0.00000	0.35050
2	0.68850	0.50000	0.39950
3	0.31150	0.50000	0.39950
4	0.81150	0.00000	0.35050

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.18850	0.00000	0.64950
2	0.68850	0.50000	0.10050
3	0.31150	0.50000	0.10050
4	0.81150	0.00000	0.64950

Set of atoms in the unit cell related by symmetry with the atom O1_5:

Atom	x	y	z
1	0.70100	0.18850	0.00000
2	0.20100	0.31150	0.75000
3	0.79900	0.68850	0.75000
4	0.29900	0.81150	0.00000
5	0.79900	0.31150	0.75000
6	0.29900	0.18850	0.00000
7	0.70100	0.81150	0.00000
8	0.20100	0.68850	0.75000

Set of atoms in the unit cell related by symmetry with the atom O1_6:

Atom	x	y	z
1	0.50000	0.20100	0.34425
2	0.00000	0.29900	0.40575
3	0.00000	0.70100	0.40575
4	0.50000	0.79900	0.34425

Set of atoms in the unit cell related by symmetry with the atom O1_7:

Atom	x	y	z
1	0.50000	0.20100	0.15575
2	0.00000	0.29900	0.59425
3	0.00000	0.70100	0.59425
4	0.50000	0.79900	0.15575

Set of atoms in the unit cell related by symmetry with the atom O1_8:

Atom	x	y	z
1	0.68850	0.50000	0.60050
2	0.18850	0.00000	0.14950
3	0.81150	0.00000	0.14950
4	0.31150	0.50000	0.60050

Set of atoms in the unit cell related by symmetry with the atom O1_9:

Atom	x	y	z
1	0.68850	0.50000	0.89950
2	0.18850	0.00000	0.85050
3	0.81150	0.00000	0.85050
4	0.31150	0.50000	0.89950

Set of atoms in the unit cell related by symmetry with the atom O1_10:

Atom	x	y	z
1	0.20100	0.68850	0.25000
2	0.70100	0.81150	0.50000
3	0.29900	0.18850	0.50000
4	0.79900	0.31150	0.25000
5	0.29900	0.81150	0.50000
6	0.79900	0.68850	0.25000
7	0.20100	0.31150	0.25000
8	0.70100	0.18850	0.50000

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Co1_1	Co	0.00000	0.50000	0.25000	2	0,0,m_z	2.1(1)	2.10
Co1_2	Co	0.50000	0.00000	0.25000	2	0,0,m_z	2.1(1)	2.10
Co1_3	Co	0.50000	0.00000	0.00000	2	0,0,m_z	2.1(1)	2.10
Co1_4	Co	0.00000	0.50000	0.00000	2	0,0,m_z	2.1(1)	2.10
Co1_5	Co	0.50000	0.50000	0.00000	2	0,0,m_z	-3.5(1)	3.50
Co1_6	Co	0.00000	0.00000	0.25000	1	0,0,m_z	3.5(1).	3.50

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mH4+	3	3	special	primary	3
mDT2	6	1	special	primary	3

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

CaCo₃V₄O₁₂ (#2.106)

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

CaCo3V4O12 (#2.106)

CaCo₃V₄O₁₂ (#2.106)