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

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,y,z,+1	m₁₀₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00030	6	m_x,m_y,m_z	0.0	3.13(4)	-3.73(5)	4.87
Fe2	Fe	0.00000	0.00000	0.26848	6	m_x,m_y,m_z	0.0	-0.6(2)	-0.7(2)	0.92

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Se1_1	Se	0.76648	0.61327	0.72006	6
Se1_2	Se	0.38673	0.15321	0.72006	6
Se1_3	Se	0.84679	0.23352	0.72006	6
O1_1	O	0.81740	0.53130	0.78470	6
O1_2	O	0.46870	0.28610	0.78470	6
O1_3	O	0.71390	0.18260	0.78470	6
O2_1	O	0.94080	0.80050	0.71189	6
O2_2	O	0.19950	0.14030	0.71189	6
O2_3	O	0.85970	0.05920	0.71189	6
O3_1	O	0.81360	0.52750	0.65680	6
O3_2	O	0.47250	0.28610	0.65680	6
O3_3	O	0.71390	0.18640	0.65680	6
O4_1	O	0.61610	0.47020	0.90050	6
O4_2	O	0.52980	0.14590	0.90050	6
O4_3	O	0.85410	0.38390	0.90050	6
H1_1	H	0.59200	0.53800	0.88500	6
H1_2	H	0.46200	0.05400	0.88500	6
H1_3	H	0.94600	0.40800	0.88500	6
H2_1	H	0.58200	0.43800	0.93900	6
H2_2	H	0.56200	0.14400	0.93900	6
H2_3	H	0.85600	0.41800	0.93900	6

[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	0.00000	0.00000	0.00030	m_x,m_y,m_z	0.00000	3.13000	-3.73000
2	0.33333	0.66667	0.16697	m_x-m_y,-m_y,-m_z	-3.13000	-3.13000	3.73000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66697	m_x,m_y,m_z	0.00000	3.13000	-3.73000
4	0.66667	0.33333	0.83363	m_x-m_y,-m_y,-m_z	-3.13000	-3.13000	3.73000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33363	m_x,m_y,m_z	0.00000	3.13000	-3.73000
6	0.00000	0.00000	0.50030	m_x-m_y,-m_y,-m_z	-3.13000	-3.13000	3.73000

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.26848	m_x,m_y,m_z	0.00000	-0.60000	-0.70000
2	0.33333	0.66667	0.43515	m_x-m_y,-m_y,-m_z	0.60000	0.60000	0.70000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.93515	m_x,m_y,m_z	0.00000	-0.60000	-0.70000
4	0.66667	0.33333	0.10181	m_x-m_y,-m_y,-m_z	0.60000	0.60000	0.70000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.60181	m_x,m_y,m_z	0.00000	-0.60000	-0.70000
6	0.00000	0.00000	0.76848	m_x-m_y,-m_y,-m_z	0.60000	0.60000	0.70000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Se1_1:

Atom	x	y	z
1	0.76648	0.61327	0.72006
2	0.18012	0.27994	0.88673
(1/3,2/3,2/3) + set click here to show and hide
3	0.09981	0.27994	0.38673
4	0.51346	0.94660	0.55339
(2/3,1/3,1/3) + set click here to show and hide
5	0.43315	0.94660	0.05339
6	0.84679	0.61327	0.22006

Set of atoms in the unit cell related by symmetry with the atom Se1_2:

Atom	x	y	z
1	0.38673	0.15321	0.72006
2	0.09981	0.81988	0.88673
(1/3,2/3,2/3) + set click here to show and hide
3	0.72006	0.81988	0.38673
4	0.43315	0.48654	0.55339
(2/3,1/3,1/3) + set click here to show and hide
5	0.05340	0.48654	0.05339
6	0.76648	0.15321	0.22006

Set of atoms in the unit cell related by symmetry with the atom Se1_3:

Atom	x	y	z
1	0.84679	0.23352	0.72006
2	0.72006	0.90019	0.88673
(1/3,2/3,2/3) + set click here to show and hide
3	0.18012	0.90019	0.38673
4	0.05340	0.56685	0.55339
(2/3,1/3,1/3) + set click here to show and hide
5	0.51346	0.56685	0.05339
6	0.38673	0.23352	0.22006

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

Atom	x	y	z
1	0.81740	0.53130	0.78470
2	0.04723	0.19797	0.95137
(1/3,2/3,2/3) + set click here to show and hide
3	0.15073	0.19797	0.45137
4	0.38057	0.86463	0.61803
(2/3,1/3,1/3) + set click here to show and hide
5	0.48407	0.86463	0.11803
6	0.71390	0.53130	0.28470

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

Atom	x	y	z
1	0.46870	0.28610	0.78470
2	0.15073	0.95277	0.95137
(1/3,2/3,2/3) + set click here to show and hide
3	0.80203	0.95277	0.45137
4	0.48407	0.61943	0.61803
(2/3,1/3,1/3) + set click here to show and hide
5	0.13537	0.61943	0.11803
6	0.81740	0.28610	0.28470

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.71390	0.18260	0.78470
2	0.80203	0.84927	0.95137
(1/3,2/3,2/3) + set click here to show and hide
3	0.04723	0.84927	0.45137
4	0.13537	0.51593	0.61803
(2/3,1/3,1/3) + set click here to show and hide
5	0.38057	0.51593	0.11803
6	0.46870	0.18260	0.28470

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.94080	0.80050	0.71189
2	0.19303	0.46717	0.87856
(1/3,2/3,2/3) + set click here to show and hide
3	0.27413	0.46717	0.37856
4	0.52637	0.13383	0.54522
(2/3,1/3,1/3) + set click here to show and hide
5	0.60747	0.13383	0.04522
6	0.85970	0.80050	0.21189

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.19950	0.14030	0.71189
2	0.27413	0.80697	0.87856
(1/3,2/3,2/3) + set click here to show and hide
3	0.53283	0.80697	0.37856
4	0.60747	0.47363	0.54522
(2/3,1/3,1/3) + set click here to show and hide
5	0.86617	0.47363	0.04522
6	0.94080	0.14030	0.21189

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.85970	0.05920	0.71189
2	0.53283	0.72587	0.87856
(1/3,2/3,2/3) + set click here to show and hide
3	0.19303	0.72587	0.37856
4	0.86617	0.39253	0.54522
(2/3,1/3,1/3) + set click here to show and hide
5	0.52637	0.39253	0.04522
6	0.19950	0.05920	0.21189

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.81360	0.52750	0.65680
2	0.04723	0.19417	0.82347
(1/3,2/3,2/3) + set click here to show and hide
3	0.14693	0.19417	0.32347
4	0.38057	0.86083	0.49013
(2/3,1/3,1/3) + set click here to show and hide
5	0.48027	0.86083	0.99013
6	0.71390	0.52750	0.15680

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.47250	0.28610	0.65680
2	0.14693	0.95277	0.82347
(1/3,2/3,2/3) + set click here to show and hide
3	0.80583	0.95277	0.32347
4	0.48027	0.61943	0.49013
(2/3,1/3,1/3) + set click here to show and hide
5	0.13917	0.61943	0.99013
6	0.81360	0.28610	0.15680

Set of atoms in the unit cell related by symmetry with the atom O3_3:

Atom	x	y	z
1	0.71390	0.18640	0.65680
2	0.80583	0.85307	0.82347
(1/3,2/3,2/3) + set click here to show and hide
3	0.04723	0.85307	0.32347
4	0.13917	0.51973	0.49013
(2/3,1/3,1/3) + set click here to show and hide
5	0.38057	0.51973	0.99013
6	0.47250	0.18640	0.15680

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.61610	0.47020	0.90050
2	0.18743	0.13687	0.06717
(1/3,2/3,2/3) + set click here to show and hide
3	0.94943	0.13687	0.56717
4	0.52077	0.80353	0.73383
(2/3,1/3,1/3) + set click here to show and hide
5	0.28277	0.80353	0.23383
6	0.85410	0.47020	0.40050

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.52980	0.14590	0.90050
2	0.94943	0.81257	0.06717
(1/3,2/3,2/3) + set click here to show and hide
3	0.86313	0.81257	0.56717
4	0.28277	0.47923	0.73383
(2/3,1/3,1/3) + set click here to show and hide
5	0.19647	0.47923	0.23383
6	0.61610	0.14590	0.40050

Set of atoms in the unit cell related by symmetry with the atom O4_3:

Atom	x	y	z
1	0.85410	0.38390	0.90050
2	0.86313	0.05057	0.06717
(1/3,2/3,2/3) + set click here to show and hide
3	0.18743	0.05057	0.56717
4	0.19647	0.71723	0.73383
(2/3,1/3,1/3) + set click here to show and hide
5	0.52077	0.71723	0.23383
6	0.52980	0.38390	0.40050

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

Atom	x	y	z
1	0.59200	0.53800	0.88500
2	0.27933	0.20467	0.05167
(1/3,2/3,2/3) + set click here to show and hide
3	0.92533	0.20467	0.55167
4	0.61267	0.87133	0.71833
(2/3,1/3,1/3) + set click here to show and hide
5	0.25867	0.87133	0.21833
6	0.94600	0.53800	0.38500

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

Atom	x	y	z
1	0.46200	0.05400	0.88500
2	0.92533	0.72067	0.05167
(1/3,2/3,2/3) + set click here to show and hide
3	0.79533	0.72067	0.55167
4	0.25867	0.38733	0.71833
(2/3,1/3,1/3) + set click here to show and hide
5	0.12867	0.38733	0.21833
6	0.59200	0.05400	0.38500

Set of atoms in the unit cell related by symmetry with the atom H1_3:

Atom	x	y	z
1	0.94600	0.40800	0.88500
2	0.79533	0.07467	0.05167
(1/3,2/3,2/3) + set click here to show and hide
3	0.27933	0.07467	0.55167
4	0.12867	0.74133	0.71833
(2/3,1/3,1/3) + set click here to show and hide
5	0.61267	0.74133	0.21833
6	0.46200	0.40800	0.38500

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

Atom	x	y	z
1	0.58200	0.43800	0.93900
2	0.18933	0.10467	0.10567
(1/3,2/3,2/3) + set click here to show and hide
3	0.91533	0.10467	0.60567
4	0.52267	0.77133	0.77233
(2/3,1/3,1/3) + set click here to show and hide
5	0.24867	0.77133	0.27233
6	0.85600	0.43800	0.43900

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

Atom	x	y	z
1	0.56200	0.14400	0.93900
2	0.91533	0.81067	0.10567
(1/3,2/3,2/3) + set click here to show and hide
3	0.89533	0.81067	0.60567
4	0.24867	0.47733	0.77233
(2/3,1/3,1/3) + set click here to show and hide
5	0.22867	0.47733	0.27233
6	0.58200	0.14400	0.43900

Set of atoms in the unit cell related by symmetry with the atom H2_3:

Atom	x	y	z
1	0.85600	0.41800	0.93900
2	0.89533	0.08467	0.10567
(1/3,2/3,2/3) + set click here to show and hide
3	0.18933	0.08467	0.60567
4	0.22867	0.75133	0.77233
(2/3,1/3,1/3) + set click here to show and hide
5	0.52267	0.75133	0.27233
6	0.56200	0.41800	0.43900

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00030	6	m_x,m_y,m_z	0.0	3.13(4)	-3.73(5)	4.87
Fe2	Fe	0.00000	0.00000	0.26848	6	m_x,m_y,m_z	0.0	-0.6(2)	-0.7(2)	0.92

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

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM3	2	2	special	primary	4
mGM1	1	1		secondary?	2	yes

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

Fe₂(SeO₃)₃(H₂O)₃ (#0.1062)

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

Fe2(SeO3)3(H2O)3 (#0.1062)

Fe₂(SeO₃)₃(H₂O)₃ (#0.1062)