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,z,+1	{ 2₀₀₁ \| 1/2 0 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z,+1	{ m₀₀₁ \| 1/2 0 0 }
5	x,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 0 1/2 1/2 }
6	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
7	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 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	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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

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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\|
Mn1	Mn	0.25192	0.25000	0.25000	1.	4	0,m_y,m_z	0.0	5.04(3)	0.0	5.04

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
O1	O	0.25685	0.40746	0.37153	1.	8
O2	O	0.40434	0.17949	0.41632	1.	8
O3	O	0.55742	0.19135	0.61227	1.	8
C1	C	0.25000	0.00000	0.18920	1.	4
H1	H	0.25000	0.00000	0.29180	1.	4
C2	C	0.51980	0.21654	0.48493	1.	8
H2	H	0.58330	0.26770	0.43590	1.	8
C3	C	0.25000	0.00000	0.74000	1.	4
N1	N	0.33610	0.42720	0.68777	1.	8
H3	H	0.33630	0.42710	0.59280	1.	8
H4	H	0.39230	0.37970	0.73540	1.	8
N2	N	0.25000	0.00000	0.59400	1.	4
H5	H	0.19370	0.54760	0.95340	0.5	8
H6	H	0.30630	0.45240	0.95340	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.25192	0.25000	0.25000	0,m_y,m_z	5.04000
2	0.24808	0.75000	0.25000	0,-m_y,m_z	-5.04000
3	0.74808	0.75000	0.75000	0,m_y,m_z	5.04000
4	0.75192	0.25000	0.75000	0,-m_y,m_z	-5.04000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.25685	0.40746	0.37153
2	0.24315	0.59254	0.37153
3	0.74315	0.59254	0.62847
4	0.75685	0.40746	0.62847
5	0.25685	0.09254	0.12847
6	0.24315	0.90746	0.12847
7	0.74315	0.90746	0.87153
8	0.75685	0.09254	0.87153

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

Atom	x	y	z
1	0.40434	0.17949	0.41632
2	0.09566	0.82051	0.41632
3	0.59566	0.82051	0.58368
4	0.90434	0.17949	0.58368
5	0.40434	0.32051	0.08368
6	0.09566	0.67949	0.08368
7	0.59566	0.67949	0.91632
8	0.90434	0.32051	0.91632

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

Atom	x	y	z
1	0.55742	0.19135	0.61227
2	0.94258	0.80865	0.61227
3	0.44258	0.80865	0.38773
4	0.05742	0.19135	0.38773
5	0.55742	0.30865	0.88773
6	0.94258	0.69135	0.88773
7	0.44258	0.69135	0.11227
8	0.05742	0.30865	0.11227

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

Atom	x	y	z
1	0.25000	0.00000	0.18920
2	0.75000	0.00000	0.81080
3	0.25000	0.50000	0.31080
4	0.75000	0.50000	0.68920

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

Atom	x	y	z
1	0.25000	0.00000	0.29180
2	0.75000	0.00000	0.70820
3	0.25000	0.50000	0.20820
4	0.75000	0.50000	0.79180

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

Atom	x	y	z
1	0.51980	0.21654	0.48493
2	0.98020	0.78346	0.48493
3	0.48020	0.78346	0.51507
4	0.01980	0.21654	0.51507
5	0.51980	0.28346	0.01507
6	0.98020	0.71654	0.01507
7	0.48020	0.71654	0.98493
8	0.01980	0.28346	0.98493

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

Atom	x	y	z
1	0.58330	0.26770	0.43590
2	0.91670	0.73230	0.43590
3	0.41670	0.73230	0.56410
4	0.08330	0.26770	0.56410
5	0.58330	0.23230	0.06410
6	0.91670	0.76770	0.06410
7	0.41670	0.76770	0.93590
8	0.08330	0.23230	0.93590

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

Atom	x	y	z
1	0.25000	0.00000	0.74000
2	0.75000	0.00000	0.26000
3	0.25000	0.50000	0.76000
4	0.75000	0.50000	0.24000

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.33610	0.42720	0.68777
2	0.16390	0.57280	0.68777
3	0.66390	0.57280	0.31223
4	0.83610	0.42720	0.31223
5	0.33610	0.07280	0.81223
6	0.16390	0.92720	0.81223
7	0.66390	0.92720	0.18777
8	0.83610	0.07280	0.18777

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

Atom	x	y	z
1	0.33630	0.42710	0.59280
2	0.16370	0.57290	0.59280
3	0.66370	0.57290	0.40720
4	0.83630	0.42710	0.40720
5	0.33630	0.07290	0.90720
6	0.16370	0.92710	0.90720
7	0.66370	0.92710	0.09280
8	0.83630	0.07290	0.09280

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

Atom	x	y	z
1	0.39230	0.37970	0.73540
2	0.10770	0.62030	0.73540
3	0.60770	0.62030	0.26460
4	0.89230	0.37970	0.26460
5	0.39230	0.12030	0.76460
6	0.10770	0.87970	0.76460
7	0.60770	0.87970	0.23540
8	0.89230	0.12030	0.23540

Set of atoms in the unit cell related by symmetry with the atom N2:

Atom	x	y	z
1	0.25000	0.00000	0.59400
2	0.75000	0.00000	0.40600
3	0.25000	0.50000	0.90600
4	0.75000	0.50000	0.09400

Set of atoms in the unit cell related by symmetry with the atom H5:

Atom	x	y	z
1	0.19370	0.54760	0.95340
2	0.30630	0.45240	0.95340
3	0.80630	0.45240	0.04660
4	0.69370	0.54760	0.04660
5	0.19370	0.95240	0.54660
6	0.30630	0.04760	0.54660
7	0.80630	0.04760	0.45340
8	0.69370	0.95240	0.45340

Set of atoms in the unit cell related by symmetry with the atom H6:

Atom	x	y	z
1	0.30630	0.45240	0.95340
2	0.19370	0.54760	0.95340
3	0.69370	0.54760	0.04660
4	0.80630	0.45240	0.04660
5	0.30630	0.04760	0.54660
6	0.19370	0.95240	0.54660
7	0.69370	0.95240	0.45340
8	0.80630	0.04760	0.45340

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.25192	0.25000	0.25000	4	0,m_y,m_z	0.0	5.04(3)	0.0	5.04

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

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	2

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

[C(ND₂)₃]Mn(DCOO)₃ (#0.256)

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

[C(ND2)3]Mn(DCOO)3 (#0.256)

[C(ND₂)₃]Mn(DCOO)₃ (#0.256)