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+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
7	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 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	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	0.0	4.42(7)	4.42

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1	O	0.11940	0.57380	0.88961	8
O2	O	0.06260	0.70180	0.05468	8
O3	O	0.29230	0.49599	0.20290	8
O4	O	0.20280	0.76160	0.30053	8
O5	O	0.71600	0.59170	0.95555	8
C1	C	0.13760	0.79870	0.36771	8
C2	C	0.07090	0.81920	0.92460	8
H1	H	0.38400	0.44500	0.17120	8
H2	H	0.26400	0.42430	0.24130	8
C3	C	0.12130	0.80690	0.01260	8
Na1	Na	0.99830	0.62352	0.20419	8
H3	H	0.13100	0.89730	0.90220	8
H4	H	0.56390	0.31100	0.91450	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	4.42000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-4.42000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-4.42000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	4.42000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.11940	0.57380	0.88961
2	0.61940	0.92620	0.11039
3	0.88060	0.07380	0.61039
4	0.38060	0.42620	0.38961
5	0.88060	0.42620	0.11039
6	0.38060	0.07380	0.88961
7	0.11940	0.92620	0.38961
8	0.61940	0.57380	0.61039

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

Atom	x	y	z
1	0.06260	0.70180	0.05468
2	0.56260	0.79820	0.94532
3	0.93740	0.20180	0.44532
4	0.43740	0.29820	0.55468
5	0.93740	0.29820	0.94532
6	0.43740	0.20180	0.05468
7	0.06260	0.79820	0.55468
8	0.56260	0.70180	0.44532

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

Atom	x	y	z
1	0.29230	0.49599	0.20290
2	0.79230	0.00401	0.79710
3	0.70770	0.99599	0.29710
4	0.20770	0.50401	0.70290
5	0.70770	0.50401	0.79710
6	0.20770	0.99599	0.20290
7	0.29230	0.00401	0.70290
8	0.79230	0.49599	0.29710

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

Atom	x	y	z
1	0.20280	0.76160	0.30053
2	0.70280	0.73840	0.69947
3	0.79720	0.26160	0.19947
4	0.29720	0.23840	0.80053
5	0.79720	0.23840	0.69947
6	0.29720	0.26160	0.30053
7	0.20280	0.73840	0.80053
8	0.70280	0.76160	0.19947

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

Atom	x	y	z
1	0.71600	0.59170	0.95555
2	0.21600	0.90830	0.04445
3	0.28400	0.09170	0.54445
4	0.78400	0.40830	0.45555
5	0.28400	0.40830	0.04445
6	0.78400	0.09170	0.95555
7	0.71600	0.90830	0.45555
8	0.21600	0.59170	0.54445

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.13760	0.79870	0.36771
2	0.63760	0.70130	0.63229
3	0.86240	0.29870	0.13229
4	0.36240	0.20130	0.86771
5	0.86240	0.20130	0.63229
6	0.36240	0.29870	0.36771
7	0.13760	0.70130	0.86771
8	0.63760	0.79870	0.13229

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.07090	0.81920	0.92460
2	0.57090	0.68080	0.07540
3	0.92910	0.31920	0.57540
4	0.42910	0.18080	0.42460
5	0.92910	0.18080	0.07540
6	0.42910	0.31920	0.92460
7	0.07090	0.68080	0.42460
8	0.57090	0.81920	0.57540

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

Atom	x	y	z
1	0.38400	0.44500	0.17120
2	0.88400	0.05500	0.82880
3	0.61600	0.94500	0.32880
4	0.11600	0.55500	0.67120
5	0.61600	0.55500	0.82880
6	0.11600	0.94500	0.17120
7	0.38400	0.05500	0.67120
8	0.88400	0.44500	0.32880

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

Atom	x	y	z
1	0.26400	0.42430	0.24130
2	0.76400	0.07570	0.75870
3	0.73600	0.92430	0.25870
4	0.23600	0.57570	0.74130
5	0.73600	0.57570	0.75870
6	0.23600	0.92430	0.24130
7	0.26400	0.07570	0.74130
8	0.76400	0.42430	0.25870

Set of atoms in the unit cell related by symmetry with the atom C3:

Atom	x	y	z
1	0.12130	0.80690	0.01260
2	0.62130	0.69310	0.98740
3	0.87870	0.30690	0.48740
4	0.37870	0.19310	0.51260
5	0.87870	0.19310	0.98740
6	0.37870	0.30690	0.01260
7	0.12130	0.69310	0.51260
8	0.62130	0.80690	0.48740

Set of atoms in the unit cell related by symmetry with the atom Na1:

Atom	x	y	z
1	0.99830	0.62352	0.20419
2	0.49830	0.87648	0.79581
3	0.00170	0.12352	0.29581
4	0.50170	0.37648	0.70419
5	0.00170	0.37648	0.79581
6	0.50170	0.12352	0.20419
7	0.99830	0.87648	0.70419
8	0.49830	0.62352	0.29581

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.13100	0.89730	0.90220
2	0.63100	0.60270	0.09780
3	0.86900	0.39730	0.59780
4	0.36900	0.10270	0.40220
5	0.86900	0.10270	0.09780
6	0.36900	0.39730	0.90220
7	0.13100	0.60270	0.40220
8	0.63100	0.89730	0.59780

Set of atoms in the unit cell related by symmetry with the atom H4:

Atom	x	y	z
1	0.56390	0.31100	0.91450
2	0.06390	0.18900	0.08550
3	0.43610	0.81100	0.58550
4	0.93610	0.68900	0.41450
5	0.43610	0.68900	0.08550
6	0.93610	0.81100	0.91450
7	0.56390	0.18900	0.41450
8	0.06390	0.31100	0.58550

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	0.0	4.42(7)	4.42

[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	3

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

Na₂Mn(H₂C₃O₄)₂(H₂O)₂ (#0.955)

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

Na2Mn(H2C3O4)2(H2O)2 (#0.955)

Na₂Mn(H₂C₃O₄)₂(H₂O)₂ (#0.955)