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

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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	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
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5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,-z,-1	2'₀₁₀
8	x,-y,-z,-1	2'₁₀₀

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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	0.00000	0.00000	0.75000	0.96	8	m_x,m_y,m_z	0.0	0.0	2.9(3)	2.90

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Fe2	Fe	0.00000	0.66667	0.25000	0.063	8
Nb1_1	Nb	0.00000	0.66667	0.00000	1.	4
Nb1_2	Nb	0.00000	0.66667	0.50000	1.	4
Nb2_1	Nb	0.00000	0.00000	0.00124	1.	8
Nb2_2	Nb	0.25000	0.83333	0.99876	1.	8
S1_1	S	0.16474	0.66785	0.37121	1.	8
S1_2	S	0.91674	0.83083	0.37121	1.	8
S1_3	S	0.91850	0.50135	0.37121	1.	8
S1_4	S	0.83526	0.66549	0.87121	1.	8
S1_5	S	0.08326	0.50251	0.87121	1.	8
S1_6	S	0.08148	0.83201	0.87121	1.	8

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	0.00000	0.00000	0.75000	m_x,m_y,m_z	0.00000	0.00000	2.90000
2	0.25000	0.83333	0.25000	-m_x,-m_y,m_z	0.00000	0.00000	2.90000
3	0.25000	0.50000	0.75000	-m_x,m_y,-m_z	0.00000	0.00000	-2.90000
4	0.00000	0.33333	0.25000	m_x,-m_y,-m_z	0.00000	0.00000	-2.90000
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5	0.50000	0.00000	0.75000	-m_x,-m_y,-m_z	0.00000	0.00000	-2.90000
6	0.75000	0.83333	0.25000	m_x,m_y,-m_z	0.00000	0.00000	-2.90000
7	0.75000	0.50000	0.75000	m_x,-m_y,m_z	0.00000	0.00000	2.90000
8	0.50000	0.33333	0.25000	-m_x,m_y,m_z	0.00000	0.00000	2.90000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Fe2:

Atom	x	y	z
1	0.00000	0.66667	0.25000
2	0.25000	0.16666	0.75000
3	0.25000	0.16667	0.25000
4	0.00000	0.66666	0.75000
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5	0.50000	0.66667	0.25000
6	0.75000	0.16666	0.75000
7	0.75000	0.16667	0.25000
8	0.50000	0.66666	0.75000

Set of atoms in the unit cell related by symmetry with the atom Nb1_1:

Atom	x	y	z
1	0.00000	0.66667	0.00000
2	0.25000	0.16666	0.50000
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3	0.50000	0.66667	0.00000
4	0.75000	0.16666	0.50000

Set of atoms in the unit cell related by symmetry with the atom Nb1_2:

Atom	x	y	z
1	0.00000	0.66667	0.50000
2	0.25000	0.16666	0.00000
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3	0.50000	0.66667	0.50000
4	0.75000	0.16666	0.00000

Set of atoms in the unit cell related by symmetry with the atom Nb2_1:

Atom	x	y	z
1	0.00000	0.00000	0.00124
2	0.25000	0.83333	0.50124
3	0.25000	0.50000	0.49876
4	0.00000	0.33333	0.99876
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5	0.50000	0.00000	0.00124
6	0.75000	0.83333	0.50124
7	0.75000	0.50000	0.49876
8	0.50000	0.33333	0.99876

Set of atoms in the unit cell related by symmetry with the atom Nb2_2:

Atom	x	y	z
1	0.25000	0.83333	0.99876
2	0.00000	0.00000	0.49876
3	0.00000	0.33333	0.50124
4	0.25000	0.50000	0.00124
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5	0.75000	0.83333	0.99876
6	0.50000	0.00000	0.49876
7	0.50000	0.33333	0.50124
8	0.75000	0.50000	0.00124

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.16474	0.66785	0.37121
2	0.08526	0.16548	0.87121
3	0.08526	0.16785	0.12879
4	0.16474	0.66548	0.62879
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5	0.66474	0.66785	0.37121
6	0.58526	0.16548	0.87121
7	0.58526	0.16785	0.12879
8	0.66474	0.66548	0.62879

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.91674	0.83083	0.37121
2	0.33326	0.00250	0.87121
3	0.33326	0.33083	0.12879
4	0.91674	0.50250	0.62879
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5	0.41674	0.83083	0.37121
6	0.83326	0.00250	0.87121
7	0.83326	0.33083	0.12879
8	0.41674	0.50250	0.62879

Set of atoms in the unit cell related by symmetry with the atom S1_3:

Atom	x	y	z
1	0.91850	0.50135	0.37121
2	0.33150	0.33198	0.87121
3	0.33150	0.00135	0.12879
4	0.91850	0.83198	0.62879
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5	0.41850	0.50135	0.37121
6	0.83150	0.33198	0.87121
7	0.83150	0.00135	0.12879
8	0.41850	0.83198	0.62879

Set of atoms in the unit cell related by symmetry with the atom S1_4:

Atom	x	y	z
1	0.83526	0.66549	0.87121
2	0.41474	0.16784	0.37121
3	0.41474	0.16549	0.62879
4	0.83526	0.66784	0.12879
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5	0.33526	0.66549	0.87121
6	0.91474	0.16784	0.37121
7	0.91474	0.16549	0.62879
8	0.33526	0.66784	0.12879

Set of atoms in the unit cell related by symmetry with the atom S1_5:

Atom	x	y	z
1	0.08326	0.50251	0.87121
2	0.16674	0.33082	0.37121
3	0.16674	0.00251	0.62879
4	0.08326	0.83082	0.12879
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5	0.58326	0.50251	0.87121
6	0.66674	0.33082	0.37121
7	0.66674	0.00251	0.62879
8	0.58326	0.83082	0.12879

Set of atoms in the unit cell related by symmetry with the atom S1_6:

Atom	x	y	z
1	0.08148	0.83201	0.87121
2	0.16852	0.00132	0.37121
3	0.16852	0.33201	0.62879
4	0.08148	0.50132	0.12879
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5	0.58148	0.83201	0.87121
6	0.66852	0.00132	0.37121
7	0.66852	0.33201	0.62879
8	0.58148	0.50132	0.12879

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.75000	0.96	8	m_x,m_y,m_z	0.0	0.0	2.9(3)	2.90

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mLD1	6	1	special	primary	3

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