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+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
3	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
4	-x,-y,-z,-1	{ -1' \| 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	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

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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	0.498(3)	0.128(2)	0.101(3)	4	m_x,m_y,m_z	4.36(10)	1.3(6)	1.5(2)	4.34

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
C1	C	0.82310	0.11580	0.14340	4
C2	C	0.96010	0.14520	0.17770	4
H2	H	0.01530	0.10110	0.13660	4
C3	C	0.93350	0.29230	0.32360	4
H3	H	0.96870	0.35540	0.38640	4
C4	C	0.79620	0.26320	0.29250	4
H4	H	0.74210	0.30540	0.33650	4
C5	C	0.36730	0.37210	0.95860	4
C6	C	0.27750	0.46890	0.91580	4
H6	H	0.28560	0.51790	0.84350	4
C7	C	0.17320	0.42120	0.07360	4
H7	H	0.10510	0.43460	0.11560	4
C8	C	0.26260	0.32450	0.11940	4
H8	H	0.25440	0.27620	0.19220	4
C10	C	0.75790	0.01540	0.04130	4
C20	C	0.47100	0.33870	0.88620	4
N1	N	0.73850	0.17590	0.20070	4
N2	N	0.01830	0.23410	0.26750	4
N3	N	0.36090	0.29840	0.06190	4
N4	N	0.17950	0.49570	0.97290	4
O1	O	0.82520	0.96662	0.97520	4
O2	O	0.63293	0.99061	0.03335	4
O3	O	0.54100	0.24403	0.92770	4
O4	O	0.47500	0.40615	0.78690	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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.49800	0.12800	0.10100	m_x,m_y,m_z	4.36000	1.30000	1.50000
2	0.49800	0.37200	0.60100	-m_x,m_y,-m_z	-4.36000	1.30000	-1.50000
3	0.50200	0.62800	0.39900	m_x,-m_y,m_z	4.36000	-1.30000	1.50000
4	0.50200	0.87200	0.89900	-m_x,-m_y,-m_z	-4.36000	-1.30000	-1.50000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.82310	0.11580	0.14340
2	0.82310	0.38420	0.64340
3	0.17690	0.61580	0.35660
4	0.17690	0.88420	0.85660

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

Atom	x	y	z
1	0.96010	0.14520	0.17770
2	0.96010	0.35480	0.67770
3	0.03990	0.64520	0.32230
4	0.03990	0.85480	0.82230

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

Atom	x	y	z
1	0.01530	0.10110	0.13660
2	0.01530	0.39890	0.63660
3	0.98470	0.60110	0.36340
4	0.98470	0.89890	0.86340

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

Atom	x	y	z
1	0.93350	0.29230	0.32360
2	0.93350	0.20770	0.82360
3	0.06650	0.79230	0.17640
4	0.06650	0.70770	0.67640

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

Atom	x	y	z
1	0.96870	0.35540	0.38640
2	0.96870	0.14460	0.88640
3	0.03130	0.85540	0.11360
4	0.03130	0.64460	0.61360

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

Atom	x	y	z
1	0.79620	0.26320	0.29250
2	0.79620	0.23680	0.79250
3	0.20380	0.76320	0.20750
4	0.20380	0.73680	0.70750

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

Atom	x	y	z
1	0.74210	0.30540	0.33650
2	0.74210	0.19460	0.83650
3	0.25790	0.80540	0.16350
4	0.25790	0.69460	0.66350

Set of atoms in the unit cell related by symmetry with the atom C5:

Atom	x	y	z
1	0.36730	0.37210	0.95860
2	0.36730	0.12790	0.45860
3	0.63270	0.87210	0.54140
4	0.63270	0.62790	0.04140

Set of atoms in the unit cell related by symmetry with the atom C6:

Atom	x	y	z
1	0.27750	0.46890	0.91580
2	0.27750	0.03110	0.41580
3	0.72250	0.96890	0.58420
4	0.72250	0.53110	0.08420

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

Atom	x	y	z
1	0.28560	0.51790	0.84350
2	0.28560	0.98210	0.34350
3	0.71440	0.01790	0.65650
4	0.71440	0.48210	0.15650

Set of atoms in the unit cell related by symmetry with the atom C7:

Atom	x	y	z
1	0.17320	0.42120	0.07360
2	0.17320	0.07880	0.57360
3	0.82680	0.92120	0.42640
4	0.82680	0.57880	0.92640

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

Atom	x	y	z
1	0.10510	0.43460	0.11560
2	0.10510	0.06540	0.61560
3	0.89490	0.93460	0.38440
4	0.89490	0.56540	0.88440

Set of atoms in the unit cell related by symmetry with the atom C8:

Atom	x	y	z
1	0.26260	0.32450	0.11940
2	0.26260	0.17550	0.61940
3	0.73740	0.82450	0.38060
4	0.73740	0.67550	0.88060

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

Atom	x	y	z
1	0.25440	0.27620	0.19220
2	0.25440	0.22380	0.69220
3	0.74560	0.77620	0.30780
4	0.74560	0.72380	0.80780

Set of atoms in the unit cell related by symmetry with the atom C10:

Atom	x	y	z
1	0.75790	0.01540	0.04130
2	0.75790	0.48460	0.54130
3	0.24210	0.51540	0.45870
4	0.24210	0.98460	0.95870

Set of atoms in the unit cell related by symmetry with the atom C20:

Atom	x	y	z
1	0.47100	0.33870	0.88620
2	0.47100	0.16130	0.38620
3	0.52900	0.83870	0.61380
4	0.52900	0.66130	0.11380

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

Atom	x	y	z
1	0.73850	0.17590	0.20070
2	0.73850	0.32410	0.70070
3	0.26150	0.67590	0.29930
4	0.26150	0.82410	0.79930

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

Atom	x	y	z
1	0.01830	0.23410	0.26750
2	0.01830	0.26590	0.76750
3	0.98170	0.73410	0.23250
4	0.98170	0.76590	0.73250

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

Atom	x	y	z
1	0.36090	0.29840	0.06190
2	0.36090	0.20160	0.56190
3	0.63910	0.79840	0.43810
4	0.63910	0.70160	0.93810

Set of atoms in the unit cell related by symmetry with the atom N4:

Atom	x	y	z
1	0.17950	0.49570	0.97290
2	0.17950	0.00430	0.47290
3	0.82050	0.99570	0.52710
4	0.82050	0.50430	0.02710

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

Atom	x	y	z
1	0.82520	0.96662	0.97520
2	0.82520	0.53338	0.47520
3	0.17480	0.46662	0.52480
4	0.17480	0.03338	0.02480

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

Atom	x	y	z
1	0.63293	0.99061	0.03335
2	0.63293	0.50939	0.53335
3	0.36707	0.49061	0.46665
4	0.36707	0.00939	0.96665

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

Atom	x	y	z
1	0.54100	0.24403	0.92770
2	0.54100	0.25597	0.42770
3	0.45900	0.74403	0.57230
4	0.45900	0.75597	0.07230

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

Atom	x	y	z
1	0.47500	0.40615	0.78690
2	0.47500	0.09385	0.28690
3	0.52500	0.90615	0.71310
4	0.52500	0.59385	0.21310

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.498(3)	0.128(2)	0.101(3)	4	m_x,m_y,m_z	4.36(10)	1.3(6)	1.5(2)	4.34

[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

C₁₀H₆MnN₄O₄ (#0.1010)

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

C10H6MnN4O4 (#0.1010)

C₁₀H₆MnN₄O₄ (#0.1010)