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
1	0	0	a_p
0	1	0	b_p
0	0	1	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	{ 2₀₀₁ \| 0 }
3	-x,y,z,+1	{ m₁₀₀ \| 0 }
4	x,-y,z,+1	{ m₀₁₀ \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
7	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 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):

a_s	b_s	c_s
1	0	0	a
0	1	0	b
0	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	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.25000	0.00000	0.00000	4	0,m_y,0	0.0	3.78(5)	0.0	3.78

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Zn1	Zn	0.00000	0.25000	0.75000	4
F1	F	0.27400	0.87200	0.22200	8
F2	F	0.68700	0.62400	0.31600	8
F3	F	0.00000	0.00000	0.06500	2
F4	F	0.00000	0.50000	0.40100	2
O1	O	0.00000	0.80700	0.46800	4
O2	O	0.00000	0.68300	0.06600	4
H1	H	0.12000	0.84300	0.38900	8
H2	H	0.90800	0.66900	0.13100	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 Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.00000	0,m_y,0	0.00000	3.78000	0.00000
2	0.75000	0.00000	0.00000	0,-m_y,0	0.00000	-3.78000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.50000	0.50000	0,m_y,0	0.00000	3.78000	0.00000
4	0.25000	0.50000	0.50000	0,-m_y,0	0.00000	-3.78000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Zn1:

Atom	x	y	z
1	0.00000	0.25000	0.75000
2	0.00000	0.75000	0.75000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.75000	0.25000
4	0.50000	0.25000	0.25000

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.27400	0.87200	0.22200
2	0.72600	0.12800	0.22200
3	0.72600	0.87200	0.22200
4	0.27400	0.12800	0.22200
(1/2,1/2,1/2) + set click here to show and hide
5	0.77400	0.37200	0.72200
6	0.22600	0.62800	0.72200
7	0.22600	0.37200	0.72200
8	0.77400	0.62800	0.72200

Set of atoms in the unit cell related by symmetry with the atom F2:

Atom	x	y	z
1	0.68700	0.62400	0.31600
2	0.31300	0.37600	0.31600
3	0.31300	0.62400	0.31600
4	0.68700	0.37600	0.31600
(1/2,1/2,1/2) + set click here to show and hide
5	0.18700	0.12400	0.81600
6	0.81300	0.87600	0.81600
7	0.81300	0.12400	0.81600
8	0.18700	0.87600	0.81600

Set of atoms in the unit cell related by symmetry with the atom F3:

Atom	x	y	z
1	0.00000	0.00000	0.06500
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.56500

Set of atoms in the unit cell related by symmetry with the atom F4:

Atom	x	y	z
1	0.00000	0.50000	0.40100
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.90100

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

Atom	x	y	z
1	0.00000	0.80700	0.46800
2	0.00000	0.19300	0.46800
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.30700	0.96800
4	0.50000	0.69300	0.96800

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

Atom	x	y	z
1	0.00000	0.68300	0.06600
2	0.00000	0.31700	0.06600
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.18300	0.56600
4	0.50000	0.81700	0.56600

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

Atom	x	y	z
1	0.12000	0.84300	0.38900
2	0.88000	0.15700	0.38900
3	0.88000	0.84300	0.38900
4	0.12000	0.15700	0.38900
(1/2,1/2,1/2) + set click here to show and hide
5	0.62000	0.34300	0.88900
6	0.38000	0.65700	0.88900
7	0.38000	0.34300	0.88900
8	0.62000	0.65700	0.88900

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

Atom	x	y	z
1	0.90800	0.66900	0.13100
2	0.09200	0.33100	0.13100
3	0.09200	0.66900	0.13100
4	0.90800	0.33100	0.13100
(1/2,1/2,1/2) + set click here to show and hide
5	0.40800	0.16900	0.63100
6	0.59200	0.83100	0.63100
7	0.59200	0.16900	0.63100
8	0.40800	0.83100	0.63100

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.25000	0.00000	0.00000	4	0,m_y,0	0.0	3.78(5)	0.0	3.78

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

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	1

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

ZnFeF₅(H₂O)₂ (#0.575)

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

ZnFeF5(H2O)2 (#0.575)

ZnFeF₅(H₂O)₂ (#0.575)