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	2	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+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
4	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
(0,0,1/2)' + set click here to show and hide
5	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 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	1	a
0	0	1	b
0	-1	0	c

origin shift
0	a
0	b
1/4	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	-1
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

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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\|
Fe1	Fe	0.25000	0.25000	0.42595	1.	4	m_x,m_y,0	3.23(4)	0.0	0.0	3.23

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
F1	F	0.25000	0.25000	0.17635	1.	4
O11	O	0.25000	0.75000	0.25000	1.	4
O1_1	O	0.85273	0.97690	0.07065	0.5	8
O1_2	O	0.52310	0.85273	0.07065	0.5	8
F2_1	F	0.85273	0.97690	0.07065	0.5	8
F2_2	F	0.52310	0.85273	0.07065	0.5	8
H11_1	H	0.17770	0.92040	0.36450	0.5	8
H11_2	H	0.57960	0.17770	0.36450	0.5	8
H1_1	H	0.34810	0.78400	0.18000	0.5	8
H1_2	H	0.71600	0.34810	0.18000	0.5	8
H2_1	H	0.03150	0.00000	0.00000	0.5	8
H2_2	H	0.50000	0.03150	0.00000	0.5	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	0.25000	0.42595	m_x,m_y,0	3.23000	0.00000	0.00000
2	0.75000	0.75000	0.07405	m_x,m_y,0	3.23000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.25000	0.92595	-m_x,-m_y,0	-3.23000	0.00000	0.00000
4	0.75000	0.75000	0.57405	-m_x,-m_y,0	-3.23000	0.00000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.25000	0.25000	0.17635
2	0.75000	0.75000	0.32365
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.25000	0.67635
4	0.75000	0.75000	0.82365

Set of atoms in the unit cell related by symmetry with the atom O11:

Atom	x	y	z
1	0.25000	0.75000	0.25000
2	0.75000	0.25000	0.25000
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.75000	0.75000
4	0.75000	0.25000	0.75000

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

Atom	x	y	z
1	0.85273	0.97690	0.07065
2	0.64727	0.52310	0.57065
3	0.14727	0.02310	0.42935
4	0.35273	0.47690	0.92935
(0,0,1/2)' + set click here to show and hide
5	0.85273	0.97690	0.57065
6	0.64727	0.52310	0.07065
7	0.14727	0.02310	0.92935
8	0.35273	0.47690	0.42935

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

Atom	x	y	z
1	0.52310	0.85273	0.07065
2	0.97690	0.64727	0.57065
3	0.47690	0.14727	0.42935
4	0.02310	0.35273	0.92935
(0,0,1/2)' + set click here to show and hide
5	0.52310	0.85273	0.57065
6	0.97690	0.64727	0.07065
7	0.47690	0.14727	0.92935
8	0.02310	0.35273	0.42935

Set of atoms in the unit cell related by symmetry with the atom F2_1:

Atom	x	y	z
1	0.85273	0.97690	0.07065
2	0.64727	0.52310	0.57065
3	0.14727	0.02310	0.42935
4	0.35273	0.47690	0.92935
(0,0,1/2)' + set click here to show and hide
5	0.85273	0.97690	0.57065
6	0.64727	0.52310	0.07065
7	0.14727	0.02310	0.92935
8	0.35273	0.47690	0.42935

Set of atoms in the unit cell related by symmetry with the atom F2_2:

Atom	x	y	z
1	0.52310	0.85273	0.07065
2	0.97690	0.64727	0.57065
3	0.47690	0.14727	0.42935
4	0.02310	0.35273	0.92935
(0,0,1/2)' + set click here to show and hide
5	0.52310	0.85273	0.57065
6	0.97690	0.64727	0.07065
7	0.47690	0.14727	0.92935
8	0.02310	0.35273	0.42935

Set of atoms in the unit cell related by symmetry with the atom H11_1:

Atom	x	y	z
1	0.17770	0.92040	0.36450
2	0.32230	0.57960	0.86450
3	0.82230	0.07960	0.13550
4	0.67770	0.42040	0.63550
(0,0,1/2)' + set click here to show and hide
5	0.17770	0.92040	0.86450
6	0.32230	0.57960	0.36450
7	0.82230	0.07960	0.63550
8	0.67770	0.42040	0.13550

Set of atoms in the unit cell related by symmetry with the atom H11_2:

Atom	x	y	z
1	0.57960	0.17770	0.36450
2	0.92040	0.32230	0.86450
3	0.42040	0.82230	0.13550
4	0.07960	0.67770	0.63550
(0,0,1/2)' + set click here to show and hide
5	0.57960	0.17770	0.86450
6	0.92040	0.32230	0.36450
7	0.42040	0.82230	0.63550
8	0.07960	0.67770	0.13550

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.34810	0.78400	0.18000
2	0.15190	0.71600	0.68000
3	0.65190	0.21600	0.32000
4	0.84810	0.28400	0.82000
(0,0,1/2)' + set click here to show and hide
5	0.34810	0.78400	0.68000
6	0.15190	0.71600	0.18000
7	0.65190	0.21600	0.82000
8	0.84810	0.28400	0.32000

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.71600	0.34810	0.18000
2	0.78400	0.15190	0.68000
3	0.28400	0.65190	0.32000
4	0.21600	0.84810	0.82000
(0,0,1/2)' + set click here to show and hide
5	0.71600	0.34810	0.68000
6	0.78400	0.15190	0.18000
7	0.28400	0.65190	0.82000
8	0.21600	0.84810	0.32000

Set of atoms in the unit cell related by symmetry with the atom H2_1:

Atom	x	y	z
1	0.03150	0.00000	0.00000
2	0.46850	0.50000	0.50000
3	0.96850	0.00000	0.50000
4	0.53150	0.50000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.03150	0.00000	0.50000
6	0.46850	0.50000	0.00000
7	0.96850	0.00000	0.00000
8	0.53150	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom H2_2:

Atom	x	y	z
1	0.50000	0.03150	0.00000
2	0.00000	0.46850	0.50000
3	0.50000	0.96850	0.50000
4	0.00000	0.53150	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.50000	0.03150	0.50000
6	0.00000	0.46850	0.00000
7	0.50000	0.96850	0.00000
8	0.00000	0.53150	0.50000

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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	0.25000	0.42595	4	m_x,m_y,0	3.23(4)	0.0	0.0	3.23

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes
MZ3-Z4-	2	2	general	primary	2

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

FeF₃(H₂O)₂H₂O (#1.157)

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

FeF3(H2O)2H2O (#1.157)

FeF₃(H₂O)₂H₂O (#1.157)