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⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
6	-y,-z,-x,+1	{ -3^-₁₁₁ \| 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'⁺₁₁₁ \| 1/2 1/2 1/2 }
9	y+1/2,z+1/2,x+1/2,-1	{ 3'^-₁₁₁ \| 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'⁺₁₁₁ \| 1/2 1/2 1/2 }
12	-y+1/2,-z+1/2,-x+1/2,-1	{ -3'^-₁₁₁ \| 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⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	-x,-y,-z,+1	-1
5	-z,-x,-y,+1	-3⁺₁₁₁
6	-y,-z,-x,+1	-3^-₁₁₁
1' + set click here to show and hide
7	x,y,z,-1	1'
8	z,x,y,-1	3'⁺₁₁₁
9	y,z,x,-1	3'^-₁₁₁
10	-x,-y,-z,-1	-1'
11	-z,-x,-y,-1	-3'⁺₁₁₁
12	-y,-z,-x,-1	-3'^-₁₁₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.50000	0.50000	6	m_x,m_y,m_z	0.42	0.31	0.8	0.96

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.00000	0.00000	0.00000	2
Ti1_1	Ti	0.25000	0.25000	0.25000	2
Ti1_2	Ti	0.75000	0.75000	0.25000	6
O1_1	O	0.00000	0.30300	0.17900	12
O1_2	O	0.00000	0.69700	0.17900	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 Cu1:

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	0.42000	0.31000	0.80000
2	0.50000	0.00000	0.50000	m_z,m_x,m_y	0.80000	0.42000	0.31000
3	0.50000	0.50000	0.00000	m_y,m_z,m_x	0.31000	0.80000	0.42000
(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	-0.42000	-0.31000	-0.80000
5	0.00000	0.50000	0.00000	-m_z,-m_x,-m_y	-0.80000	-0.42000	-0.31000
6	0.00000	0.00000	0.50000	-m_y,-m_z,-m_x	-0.31000	-0.80000	-0.42000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ca1:

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 Ti1_1:

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

Set of atoms in the unit cell related by symmetry with the atom Ti1_2:

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

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

Atom	x	y	z
1	0.00000	0.30300	0.17900
2	0.17900	0.00000	0.30300
3	0.30300	0.17900	0.00000
4	0.00000	0.69700	0.82100
5	0.82100	0.00000	0.69700
6	0.69700	0.82100	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.50000	0.80300	0.67900
8	0.67900	0.50000	0.80300
9	0.80300	0.67900	0.50000
10	0.50000	0.19700	0.32100
11	0.32100	0.50000	0.19700
12	0.19700	0.32100	0.50000

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

Atom	x	y	z
1	0.00000	0.69700	0.17900
2	0.17900	0.00000	0.69700
3	0.69700	0.17900	0.00000
4	0.00000	0.30300	0.82100
5	0.82100	0.00000	0.30300
6	0.30300	0.82100	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
7	0.50000	0.19700	0.67900
8	0.67900	0.50000	0.19700
9	0.19700	0.67900	0.50000
10	0.50000	0.80300	0.32100
11	0.32100	0.50000	0.80300
12	0.80300	0.32100	0.50000

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.50000	0.50000	6	m_x,m_y,m_z	0.42	0.31	0.8	0.96

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