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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
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5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
7	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
8	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
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5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0	0	0	4	m_x,m_y,m_z	-0.12(6)	-1.68(3)	0.88(6)	1.92
Co2	Co	0.144865(30)	0.49080(5)	0.32379(6)	8	m_x,m_y,m_z	-1.46(4)	-2.67(2)	1.98(4)	3.96

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.05145(35)	0.1408(8)	0.4202(8)	8
Se1	Se	0.413055(20)	0.31639(4)	0.12151(4)	8
Se2	Se	0.202845(20)	0.17253(4)	0.26297(4)	8
O1	O	0.0180(15)	0.3502(3)	0.3094(3)	8
O2	O	0.0703(15)	0.6068(3)	0.0564(4)	8
O3	O	0.08085(15)	0.6354(3)	0.4220(4)	8
O4	O	0.1076(15)	0.0826(3)	0.2368(3)	8
O5	O	0.1615(15)	0.3354(3)	0.1615(4)	8
O6	O	0.22875(15)	0.0985(3)	0.0916(3)	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 Co1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.12000	-1.68000	0.88000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.12000	-1.68000	-0.88000
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3	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	0.12000	1.68000	-0.88000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-0.12000	1.68000	0.88000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.14487	0.49080	0.32379	m_x,m_y,m_z	-1.46000	-2.67000	1.98000
2	0.35514	0.99080	0.17621	-m_x,m_y,-m_z	1.46000	-2.67000	-1.98000
3	0.85514	0.50920	0.67621	m_x,m_y,m_z	-1.46000	-2.67000	1.98000
4	0.64487	0.00920	0.82379	-m_x,m_y,-m_z	1.46000	-2.67000	-1.98000
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5	0.64487	0.49080	0.32379	-m_x,-m_y,-m_z	1.46000	2.67000	-1.98000
6	0.85514	0.99080	0.17621	m_x,-m_y,m_z	-1.46000	2.67000	1.98000
7	0.35514	0.50920	0.67621	-m_x,-m_y,-m_z	1.46000	2.67000	-1.98000
8	0.14487	0.00920	0.82379	m_x,-m_y,m_z	-1.46000	2.67000	1.98000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1:

Atom	x	y	z
1	0.05145	0.14080	0.42020
2	0.44855	0.64080	0.07980
3	0.94855	0.85920	0.57980
4	0.55145	0.35920	0.92020
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5	0.55145	0.14080	0.42020
6	0.94855	0.64080	0.07980
7	0.44855	0.85920	0.57980
8	0.05145	0.35920	0.92020

Set of atoms in the unit cell related by symmetry with the atom Se1:

Atom	x	y	z
1	0.41306	0.31639	0.12151
2	0.08694	0.81639	0.37849
3	0.58695	0.68361	0.87849
4	0.91305	0.18361	0.62151
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5	0.91306	0.31639	0.12151
6	0.58695	0.81639	0.37849
7	0.08695	0.68361	0.87849
8	0.41306	0.18361	0.62151

Set of atoms in the unit cell related by symmetry with the atom Se2:

Atom	x	y	z
1	0.20284	0.17253	0.26297
2	0.29716	0.67253	0.23703
3	0.79716	0.82747	0.73703
4	0.70284	0.32747	0.76297
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5	0.70285	0.17253	0.26297
6	0.79716	0.67253	0.23703
7	0.29716	0.82747	0.73703
8	0.20285	0.32747	0.76297

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

Atom	x	y	z
1	0.01800	0.35020	0.30940
2	0.48200	0.85020	0.19060
3	0.98200	0.64980	0.69060
4	0.51800	0.14980	0.80940
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5	0.51800	0.35020	0.30940
6	0.98200	0.85020	0.19060
7	0.48200	0.64980	0.69060
8	0.01800	0.14980	0.80940

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

Atom	x	y	z
1	0.07030	0.60680	0.05640
2	0.42970	0.10680	0.44360
3	0.92970	0.39320	0.94360
4	0.57030	0.89320	0.55640
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5	0.57030	0.60680	0.05640
6	0.92970	0.10680	0.44360
7	0.42970	0.39320	0.94360
8	0.07030	0.89320	0.55640

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.08085	0.63540	0.42200
2	0.41915	0.13540	0.07800
3	0.91915	0.36460	0.57800
4	0.58085	0.86460	0.92200
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5	0.58085	0.63540	0.42200
6	0.91915	0.13540	0.07800
7	0.41915	0.36460	0.57800
8	0.08085	0.86460	0.92200

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.10760	0.08260	0.23680
2	0.39240	0.58260	0.26320
3	0.89240	0.91740	0.76320
4	0.60760	0.41740	0.73680
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5	0.60760	0.08260	0.23680
6	0.89240	0.58260	0.26320
7	0.39240	0.91740	0.76320
8	0.10760	0.41740	0.73680

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.16150	0.33540	0.16150
2	0.33850	0.83540	0.33850
3	0.83850	0.66460	0.83850
4	0.66150	0.16460	0.66150
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5	0.66150	0.33540	0.16150
6	0.83850	0.83540	0.33850
7	0.33850	0.66460	0.83850
8	0.16150	0.16460	0.66150

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.22875	0.09850	0.09160
2	0.27125	0.59850	0.40840
3	0.77125	0.90150	0.90840
4	0.72875	0.40150	0.59160
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5	0.72875	0.09850	0.09160
6	0.77125	0.59850	0.40840
7	0.27125	0.90150	0.90840
8	0.22875	0.40150	0.59160

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0	0	0	4	m_x,m_y,m_z	-0.12(6)	-1.68(3)	0.88(6)	1.92
Co2	Co	0.144865(30)	0.49080(5)	0.32379(6)	8	m_x,m_y,m_z	-1.46(4)	-2.67(2)	1.98(4)	3.96

label	dim. small irrep	dim. full irrep	action	number of modes
mY2+	1	1	primary	6

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