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

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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	m'₁₀₀
4	x,-y,z,-1	m'₀₁₀

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.99625	0.00076	0.49850	4	m_x,m_y,m_z	0.63	0.0	0.0	0.63

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1	O	0.86350	0.84890	0.56950	4
O2	O	0.70880	0.65290	0.55890	4
O3	O	0.99980	0.11000	0.65140	4
O4	O	0.01200	0.10850	0.84500	4
O5	O	0.16810	0.12320	0.43580	4
O6	O	0.32190	0.31890	0.42420	4
C1	C	0.74830	0.77750	0.52750	4
H1	H	0.68950	0.82280	0.46870	4
C2	C	0.00730	0.04460	0.74850	4
H2	H	0.00950	0.94170	0.74820	4
C3	C	0.20680	0.25390	0.46130	4
H3	H	0.14190	0.30530	0.51290	4
C4	C	0.00600	0.50070	0.74700	4
N1	N	0.01470	0.64540	0.74400	4
H4	H	0.07940	0.69100	0.78950	4
H5	H	0.95560	0.69480	0.69680	4
N2	N	0.09590	0.42450	0.81880	4
H6	H	0.16080	0.46960	0.86430	4
H7	H	0.08980	0.32950	0.82030	4
N3	N	0.90860	0.42970	0.67530	4
H8	H	0.85080	0.47870	0.62690	4
H9	H	0.90320	0.33470	0.67730	4

[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 Cu1:

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.99625	0.00076	0.49850	m_x,m_y,m_z	0.63000
2	0.00375	0.99924	0.99850	-m_x,-m_y,m_z	-0.63000
3	0.50375	0.50076	0.99850	-m_x,m_y,m_z	-0.63000
4	0.49625	0.49924	0.49850	m_x,-m_y,m_z	0.63000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.86350	0.84890	0.56950
2	0.13650	0.15110	0.06950
3	0.63650	0.34890	0.06950
4	0.36350	0.65110	0.56950

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

Atom	x	y	z
1	0.70880	0.65290	0.55890
2	0.29120	0.34710	0.05890
3	0.79120	0.15290	0.05890
4	0.20880	0.84710	0.55890

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

Atom	x	y	z
1	0.99980	0.11000	0.65140
2	0.00020	0.89000	0.15140
3	0.50020	0.61000	0.15140
4	0.49980	0.39000	0.65140

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

Atom	x	y	z
1	0.01200	0.10850	0.84500
2	0.98800	0.89150	0.34500
3	0.48800	0.60850	0.34500
4	0.51200	0.39150	0.84500

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

Atom	x	y	z
1	0.16810	0.12320	0.43580
2	0.83190	0.87680	0.93580
3	0.33190	0.62320	0.93580
4	0.66810	0.37680	0.43580

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

Atom	x	y	z
1	0.32190	0.31890	0.42420
2	0.67810	0.68110	0.92420
3	0.17810	0.81890	0.92420
4	0.82190	0.18110	0.42420

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

Atom	x	y	z
1	0.74830	0.77750	0.52750
2	0.25170	0.22250	0.02750
3	0.75170	0.27750	0.02750
4	0.24830	0.72250	0.52750

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

Atom	x	y	z
1	0.68950	0.82280	0.46870
2	0.31050	0.17720	0.96870
3	0.81050	0.32280	0.96870
4	0.18950	0.67720	0.46870

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

Atom	x	y	z
1	0.00730	0.04460	0.74850
2	0.99270	0.95540	0.24850
3	0.49270	0.54460	0.24850
4	0.50730	0.45540	0.74850

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

Atom	x	y	z
1	0.00950	0.94170	0.74820
2	0.99050	0.05830	0.24820
3	0.49050	0.44170	0.24820
4	0.50950	0.55830	0.74820

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

Atom	x	y	z
1	0.20680	0.25390	0.46130
2	0.79320	0.74610	0.96130
3	0.29320	0.75390	0.96130
4	0.70680	0.24610	0.46130

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

Atom	x	y	z
1	0.14190	0.30530	0.51290
2	0.85810	0.69470	0.01290
3	0.35810	0.80530	0.01290
4	0.64190	0.19470	0.51290

Set of atoms in the unit cell related by symmetry with the atom C4:

Atom	x	y	z
1	0.00600	0.50070	0.74700
2	0.99400	0.49930	0.24700
3	0.49400	0.00070	0.24700
4	0.50600	0.99930	0.74700

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

Atom	x	y	z
1	0.01470	0.64540	0.74400
2	0.98530	0.35460	0.24400
3	0.48530	0.14540	0.24400
4	0.51470	0.85460	0.74400

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

Atom	x	y	z
1	0.07940	0.69100	0.78950
2	0.92060	0.30900	0.28950
3	0.42060	0.19100	0.28950
4	0.57940	0.80900	0.78950

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

Atom	x	y	z
1	0.95560	0.69480	0.69680
2	0.04440	0.30520	0.19680
3	0.54440	0.19480	0.19680
4	0.45560	0.80520	0.69680

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

Atom	x	y	z
1	0.09590	0.42450	0.81880
2	0.90410	0.57550	0.31880
3	0.40410	0.92450	0.31880
4	0.59590	0.07550	0.81880

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

Atom	x	y	z
1	0.16080	0.46960	0.86430
2	0.83920	0.53040	0.36430
3	0.33920	0.96960	0.36430
4	0.66080	0.03040	0.86430

Set of atoms in the unit cell related by symmetry with the atom H7:

Atom	x	y	z
1	0.08980	0.32950	0.82030
2	0.91020	0.67050	0.32030
3	0.41020	0.82950	0.32030
4	0.58980	0.17050	0.82030

Set of atoms in the unit cell related by symmetry with the atom N3:

Atom	x	y	z
1	0.90860	0.42970	0.67530
2	0.09140	0.57030	0.17530
3	0.59140	0.92970	0.17530
4	0.40860	0.07030	0.67530

Set of atoms in the unit cell related by symmetry with the atom H8:

Atom	x	y	z
1	0.85080	0.47870	0.62690
2	0.14920	0.52130	0.12690
3	0.64920	0.97870	0.12690
4	0.35080	0.02130	0.62690

Set of atoms in the unit cell related by symmetry with the atom H9:

Atom	x	y	z
1	0.90320	0.33470	0.67730
2	0.09680	0.66530	0.17730
3	0.59680	0.83470	0.17730
4	0.40320	0.16530	0.67730

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.99625	0.00076	0.49850	4	m_x,m_y,m_z	0.63	0.0	0.0	0.63

[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	3

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

[C(ND₂)₃]Cu(DCOO)₃ (#0.255)

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

[C(ND2)3]Cu(DCOO)3 (#0.255)

[C(ND₂)₃]Cu(DCOO)₃ (#0.255)