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The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

Authors:

Jin, Shiyun; Xu, Huifang; Wang, Xiaoping; Jacobs, Ryan; Morgan, Dane

Journal:

Acta Crystallographica Section B 76 93-107 (2020)

DOI:

https://doi.org/10.1107/S2052520619017128

B-IncStrDB ID: 16192EpLfNa Entry date: 2019-12-25 Last revision: 2024-01-02

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7147A

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An52.5 Ab45 Or2.5 [ Help ]

Structural Formula Sum: Ca0.525 Na0.475 Al1.525 Si2.475 O8 [ Help ]

Formula weight: 270.6 Da [ Help ]

Compound Source: Labrador, Canada [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1640(3) Å [ Help ]

b: 12.8534(2) Å [ Help ]

c: 14.2098(4) Å [ Help ]

α: 93.6187(11) ° [ Help ]

β: 116.2531(15) ° [ Help ]

γ: 89.781(3) ° [ Help ]

Volume: 1334.15(7) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.067470 0.047770 -0.228960

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.265 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 13929 [ Help ]

Nb. of observed reflections: 8414 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0305 [ Help ]

wR(obs): 0.0863 [ Help ]

R(all): 0.0500 [ Help ]

wR(all): 0.0952 [ Help ]

S(all): 1.34 [ Help ]

S(obs): 1.59 [ Help ]

Nb. of reflections: 13929 [ Help ]

Nb. of parameters: 848 [ Help ]

Number of constraints: 327 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0369 [ Help ]

Δ/σ(mean): 0.0036 [ Help ]

Δρ(max): 0.91 e_Å-3 [ Help ]

Δρ(min): -0.72 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26669(8) -0.01239(10) 0.08001(9) Uani 0.0209(2) 8 0.475 d ? ? ?
M1ca Ca 0.26669(8) -0.01239(10) 0.08001(9) Uani 0.0209(2) 8 0.1775(19) d ? ? ?
M2ca Ca 0.27080(10) 0.02803(6) 0.04870(6) Uani 0.01194(16) 8 0.3475(19) d ? ? ?
T1osi Si 0.49375(3) 0.335648(14) -0.106710(14) Uani 0.00613(6) 8 0.3853 d ? ? ?
T1msi Si 0.50322(2) 0.317860(14) 0.116120(14) Uani 0.00629(6) 8 0.7097 d ? ? ?
T2osi Si 0.68549(2) 0.109124(14) 0.157906(14) Uani 0.00628(7) 8 0.7108 d ? ? ?
T2msi Si 0.18112(2) 0.379592(14) 0.178567(14) Uani 0.00620(7) 8 0.6692 d ? ? ?
T1oal Al 0.49375(3) 0.335648(14) -0.106710(14) Uani 0.00613(6) 8 0.6147 d ? ? ?
T1mal Al 0.50322(2) 0.317860(14) 0.116120(14) Uani 0.00629(6) 8 0.2903 d ? ? ?
T2oal Al 0.68549(2) 0.109124(14) 0.157906(14) Uani 0.00628(7) 8 0.2892 d ? ? ?
T2mal Al 0.18112(2) 0.379592(14) 0.178567(14) Uani 0.00620(7) 8 0.3308 d ? ? ?
Odm O 0.68954(7) 0.36713(4) 0.21564(4) Uani 0.01494(17) 8 1 d ? ? ?
Oa2 O 0.58091(7) -0.00703(4) 0.13864(4) Uani 0.00937(16) 8 1 d ? ? ?
Odo O 0.30082(7) 0.39281(4) 0.30848(4) Uani 0.01250(16) 8 1 d ? ? ?
Oa1 O 0.49731(7) 0.37159(4) 0.01159(4) Uani 0.01456(17) 8 1 d ? ? ?
Obm O 0.31692(8) 0.35295(5) 0.12331(5) Uani 0.01842(19) 8 1 d ? ? ?
Obo O 0.81211(7) 0.10519(4) 0.09418(5) Uani 0.01305(17) 8 1 d ? ? ?
Ocm O 0.51537(7) 0.18933(4) 0.10749(4) Uani 0.01322(16) 8 1 d ? ? ?
Oco O 0.48688(7) 0.20767(4) -0.13904(4) Uani 0.01220(16) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.00503(18) 0.0373(4) 0.0167(3) -0.00200(19) 0.00389(18) -0.0178(3)
M1ca Ca 0.00503(18) 0.0373(4) 0.0167(3) -0.00200(19) 0.00389(18) -0.0178(3)
M2ca Ca 0.00595(19) 0.0160(3) 0.0097(2) 0.00529(15) 0.00021(15) -0.00302(17)
T1osi Si 0.00563(9) 0.00850(9) 0.00414(9) 0.00002(6) 0.00196(7) 0.00112(6)
T1msi Si 0.00620(9) 0.00860(9) 0.00402(9) 0.00372(6) 0.00222(7) 0.00060(6)
T2osi Si 0.00534(9) 0.00621(9) 0.00649(9) 0.00152(6) 0.00193(7) 0.00022(6)
T2msi Si 0.00525(9) 0.00690(9) 0.00605(9) 0.00192(6) 0.00202(7) 0.00157(6)
T1oal Al 0.00563(9) 0.00850(9) 0.00414(9) 0.00002(6) 0.00196(7) 0.00112(6)
T1mal Al 0.00620(9) 0.00860(9) 0.00402(9) 0.00372(6) 0.00222(7) 0.00060(6)
T2oal Al 0.00534(9) 0.00621(9) 0.00649(9) 0.00152(6) 0.00193(7) 0.00022(6)
T2mal Al 0.00525(9) 0.00690(9) 0.00605(9) 0.00192(6) 0.00202(7) 0.00157(6)
Odm O 0.0115(2) 0.0134(2) 0.0124(2) 0.00250(18) -0.00117(19) -0.00159(18)
Oa2 O 0.0096(2) 0.0089(2) 0.0092(2) 0.00160(16) 0.00375(18) 0.00153(16)
Odo O 0.0118(2) 0.0126(2) 0.0083(2) 0.00098(16) -0.00004(17) 0.00162(16)
Oa1 O 0.0199(3) 0.0178(2) 0.0087(2) 0.00282(18) 0.0086(2) 0.00260(17)
Obm O 0.0131(2) 0.0173(3) 0.0281(3) 0.00269(19) 0.0126(2) -0.0017(2)
Obo O 0.0113(2) 0.0122(2) 0.0178(2) 0.00013(17) 0.00850(19) -0.00044(18)
Ocm O 0.0123(2) 0.0139(2) 0.0106(2) 0.00560(16) 0.00295(18) -0.00199(16)
Oco O 0.0113(2) 0.0143(2) 0.0108(2) -0.00021(16) 0.00463(17) 0.00180(16)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.475
M1ca 0.1775(19)
M2ca 0.3475(19)
T1osi 0.3853
T1msi 0.7097
T2osi 0.7108
T2msi 0.6692
T1oal 0.6147
T1mal 0.2903
T2oal 0.2892
T2mal 0.3308

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1nao3 M1na 3
M1cao1 M1ca 1
M1cao2 M1ca 2
M1cao3 M1ca 3
M2cao1 M2ca 1
M2cao2 M2ca 2
M2cao3 M2ca 3
T1osio1 T1osi 1
T1osio2 T1osi 2
T1osio3 T1osi 3
T1msio1 T1msi 1
T1msio2 T1msi 2
T1msio3 T1msi 3
T2osio1 T2osi 1
T2osio2 T2osi 2
T2osio3 T2osi 3
T2msio1 T2msi 1
T2msio2 T2msi 2
T2msio3 T2msi 3
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1oalo3 T1oal 3
T1malo1 T1mal 1
T1malo2 T1mal 2
T1malo3 T1mal 3
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2oalo3 T2oal 3
T2malo1 T2mal 1
T2malo2 T2mal 2
T2malo3 T2mal 3

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.0495(17) 0.0618(17)
M1nao2 -0.1506(11) 0.0697(11)
M1nao3 -0.0051(15) -0.0151(16)
M1cao1 -0.0740(19) 0.072(3)
M1cao2 -0.0138(19) -0.0460(17)
M1cao3 0.0075(16) 0.0529(16)
M2cao1 0.131(3) -0.127(4)
M2cao2 0.166(2) -0.004(2)
M2cao3 0.004(2) -0.038(2)
T1osio1 0.422 -0.0137
T1osio2 0.075 -0.039
T1osio3 -0.0141 0.0141
T1msio1 -0.3253 0.2142
T1msio2 -0.0437 0.1015
T1msio3 0.005 0.0043
T2osio1 0.3062 -0.0371
T2osio2 -0.0711 0.0135
T2osio3 -0.0119 0.0033
T2msio1 0.3864 0.0693
T2msio2 -0.1115 -0.035
T2msio3 -0.0001 -0.0053
T1oalo1 -0.422 0.0137
T1oalo2 -0.075 0.039
T1oalo3 0.0141 -0.0141
T1malo1 0.3253 -0.2142
T1malo2 0.0437 -0.1015
T1malo3 -0.005 -0.0043
T2oalo1 -0.3062 0.0371
T2oalo2 0.0711 -0.0135
T2oalo3 0.0119 -0.0033
T2malo1 -0.3864 -0.0693
T2malo2 0.1115 0.035
T2malo3 0.0001 0.0053

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1nax3 M1na x 3
M1nay3 M1na y 3
M1naz3 M1na z 3
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M1cax3 M1ca x 3
M1cay3 M1ca y 3
M1caz3 M1ca z 3
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
M2cax3 M2ca x 3
M2cay3 M2ca y 3
M2caz3 M2ca z 3
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1osix3 T1osi x 3
T1osiy3 T1osi y 3
T1osiz3 T1osi z 3
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T1msix3 T1msi x 3
T1msiy3 T1msi y 3
T1msiz3 T1msi z 3
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2osix3 T2osi x 3
T2osiy3 T2osi y 3
T2osiz3 T2osi z 3
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T2msix3 T2msi x 3
T2msiy3 T2msi y 3
T2msiz3 T2msi z 3
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1oalx3 T1oal x 3
T1oaly3 T1oal y 3
T1oalz3 T1oal z 3
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T1malx3 T1mal x 3
T1maly3 T1mal y 3
T1malz3 T1mal z 3
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2oalx3 T2oal x 3
T2oaly3 T2oal y 3
T2oalz3 T2oal z 3
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
T2malx3 T2mal x 3
T2maly3 T2mal y 3
T2malz3 T2mal z 3
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Odmx3 Odm x 3
Odmy3 Odm y 3
Odmz3 Odm z 3
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Oa2x3 Oa2 x 3
Oa2y3 Oa2 y 3
Oa2z3 Oa2 z 3
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Odox3 Odo x 3
Odoy3 Odo y 3
Odoz3 Odo z 3
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Oa1x3 Oa1 x 3
Oa1y3 Oa1 y 3
Oa1z3 Oa1 z 3
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obmx3 Obm x 3
Obmy3 Obm y 3
Obmz3 Obm z 3
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Obox3 Obo x 3
Oboy3 Obo y 3
Oboz3 Obo z 3
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocmx3 Ocm x 3
Ocmy3 Ocm y 3
Ocmz3 Ocm z 3
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2
Ocox3 Oco x 3
Ocoy3 Oco y 3
Ocoz3 Oco z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.00271(8) 0.00258(11)
M1nay1 0.00579(11) -0.02877(13)
M1naz1 -0.00588(9) 0.01096(12)
M1nax2 -0.00140(7) -0.00255(8)
M1nay2 -0.00482(9) -0.00114(11)
M1naz2 0.00280(7) 0.00002(9)
M1nax3 -0.00040(9) 0.00111(9)
M1nay3 -0.00006(8) -0.00188(8)
M1naz3 0.00011(7) -0.00024(7)
M1cax1 -0.00271(8) 0.00258(11)
M1cay1 0.00579(11) -0.02877(13)
M1caz1 -0.00588(9) 0.01096(12)
M1cax2 -0.00140(7) -0.00255(8)
M1cay2 -0.00482(9) -0.00114(11)
M1caz2 0.00280(7) 0.00002(9)
M1cax3 -0.00040(9) 0.00111(9)
M1cay3 -0.00006(8) -0.00188(8)
M1caz3 0.00011(7) -0.00024(7)
M2cax1 -0.00506(7) 0.00002(16)
M2cay1 -0.00221(5) -0.00633(11)
M2caz1 0.00076(5) 0.00023(10)
M2cax2 0.00056(11) -0.00165(8)
M2cay2 0.00425(8) -0.00099(5)
M2caz2 -0.00193(7) 0.00026(5)
M2cax3 0.00067(11) 0.00025(12)
M2cay3 -0.00038(6) 0.00189(6)
M2caz3 0.00015(7) -0.00226(7)
T1osix1 -0.00228(2) -0.00680(2)
T1osiy1 0.001731(14) 0.010261(16)
T1osiz1 0.003134(13) 0.001346(13)
T1osix2 0.00035(2) -0.00280(2)
T1osiy2 0.001463(13) 0.000248(13)
T1osiz2 -0.000524(13) -0.001138(13)
T1osix3 0.00002(4) -0.00038(4)
T1osiy3 -0.000146(19) 0.001011(19)
T1osiz3 0.00023(2) 0.00028(2)
T1msix1 -0.00238(2) 0.00733(2)
T1msiy1 -0.000790(13) 0.009606(15)
T1msiz1 0.002805(13) -0.001060(13)
T1msix2 -0.00005(2) -0.00171(2)
T1msiy2 0.000155(13) -0.000466(13)
T1msiz2 -0.000493(13) -0.000390(13)
T1msix3 0.00016(4) 0.00077(4)
T1msiy3 -0.000019(19) 0.000852(18)
T1msiz3 0.00016(2) -0.00027(2)
T2osix1 -0.00443(2) 0.00249(2)
T2osiy1 -0.002533(13) 0.006179(14)
T2osiz1 0.001219(13) -0.001787(13)
T2osix2 -0.00105(2) -0.00200(2)
T2osiy2 -0.000110(12) 0.000038(12)
T2osiz2 0.000585(13) -0.001192(13)
T2osix3 -0.00017(4) 0.00026(4)
T2osiy3 -0.000122(18) 0.000605(18)
T2osiz3 -0.00009(2) -0.00049(2)
T2msix1 -0.00209(2) 0.00521(2)
T2msiy1 0.002365(13) -0.007461(14)
T2msiz1 0.002674(13) -0.000069(13)
T2msix2 -0.00132(2) -0.00220(2)
T2msiy2 -0.000691(12) 0.000122(12)
T2msiz2 0.000105(13) -0.000353(13)
T2msix3 0.00021(4) 0.00000(4)
T2msiy3 -0.000058(18) -0.000642(18)
T2msiz3 0.00000(2) -0.00031(2)
T1oalx1 -0.00228(2) -0.00680(2)
T1oaly1 0.001731(14) 0.010261(16)
T1oalz1 0.003134(13) 0.001346(13)
T1oalx2 0.00035(2) -0.00280(2)
T1oaly2 0.001463(13) 0.000248(13)
T1oalz2 -0.000524(13) -0.001138(13)
T1oalx3 0.00002(4) -0.00038(4)
T1oaly3 -0.000146(19) 0.001011(19)
T1oalz3 0.00023(2) 0.00028(2)
T1malx1 -0.00238(2) 0.00733(2)
T1maly1 -0.000790(13) 0.009606(15)
T1malz1 0.002805(13) -0.001060(13)
T1malx2 -0.00005(2) -0.00171(2)
T1maly2 0.000155(13) -0.000466(13)
T1malz2 -0.000493(13) -0.000390(13)
T1malx3 0.00016(4) 0.00077(4)
T1maly3 -0.000019(19) 0.000852(18)
T1malz3 0.00016(2) -0.00027(2)
T2oalx1 -0.00443(2) 0.00249(2)
T2oaly1 -0.002533(13) 0.006179(14)
T2oalz1 0.001219(13) -0.001787(13)
T2oalx2 -0.00105(2) -0.00200(2)
T2oaly2 -0.000110(12) 0.000038(12)
T2oalz2 0.000585(13) -0.001192(13)
T2oalx3 -0.00017(4) 0.00026(4)
T2oaly3 -0.000122(18) 0.000605(18)
T2oalz3 -0.00009(2) -0.00049(2)
T2malx1 -0.00209(2) 0.00521(2)
T2maly1 0.002365(13) -0.007461(14)
T2malz1 0.002674(13) -0.000069(13)
T2malx2 -0.00132(2) -0.00220(2)
T2maly2 -0.000691(12) 0.000122(12)
T2malz2 0.000105(13) -0.000353(13)
T2malx3 0.00021(4) 0.00000(4)
T2maly3 -0.000058(18) -0.000642(18)
T2malz3 0.00000(2) -0.00031(2)
Odmx1 0.00800(6) 0.00158(6)
Odmy1 0.00181(4) 0.00934(4)
Odmz1 0.00161(4) -0.00128(4)
Odmx2 0.00026(6) -0.00180(6)
Odmy2 -0.00050(3) -0.00097(3)
Odmz2 -0.00044(3) -0.00192(3)
Odmx3 0.00019(11) 0.00072(10)
Odmy3 -0.00007(5) 0.00112(5)
Odmz3 0.00028(6) -0.00055(6)
Oa2x1 -0.00303(6) -0.00490(6)
Oa2y1 0.00087(3) 0.00850(4)
Oa2z1 0.00010(3) -0.00012(3)
Oa2x2 -0.00366(5) -0.00186(5)
Oa2y2 -0.00045(3) 0.00033(3)
Oa2z2 -0.00019(3) -0.00186(3)
Oa2x3 -0.00026(10) 0.00055(10)
Oa2y3 -0.00015(4) 0.00074(4)
Oa2z3 -0.00013(5) 0.00003(5)
Odox1 -0.00844(6) 0.00569(6)
Odoy1 0.00156(4) -0.01058(4)
Odoz1 -0.00115(3) -0.00029(3)
Odox2 -0.00047(6) -0.00454(6)
Odoy2 0.00029(3) 0.00090(3)
Odoz2 0.00152(3) -0.00007(3)
Odox3 -0.00004(10) 0.00016(10)
Odoy3 -0.00017(5) -0.00077(4)
Odoz3 -0.00011(5) -0.00023(6)
Oa1x1 -0.00995(7) -0.00251(7)
Oa1y1 -0.00113(4) 0.01510(4)
Oa1z1 -0.00160(3) 0.00196(4)
Oa1x2 0.00190(6) -0.00387(6)
Oa1y2 0.00186(3) -0.00120(3)
Oa1z2 -0.00068(3) -0.00047(3)
Oa1x3 -0.00032(11) 0.00045(11)
Oa1y3 -0.00010(5) 0.00131(5)
Oa1z3 0.00046(6) 0.00003(6)
Obmx1 -0.00079(6) 0.01130(6)
Obmy1 -0.00150(4) -0.00087(4)
Obmz1 0.01002(4) 0.00399(4)
Obmx2 -0.00099(6) 0.00243(6)
Obmy2 0.00169(3) -0.00136(3)
Obmz2 -0.00164(4) 0.00223(4)
Obmx3 0.00053(11) 0.00078(11)
Obmy3 -0.00031(5) 0.00034(5)
Obmz3 0.00042(6) 0.00012(6)
Obox1 -0.00707(6) 0.00523(6)
Oboy1 -0.00121(4) -0.00644(4)
Oboz1 0.00392(4) 0.00027(4)
Obox2 0.00114(6) -0.00384(6)
Oboy2 -0.00215(3) 0.00149(3)
Oboz2 0.00045(3) -0.00217(3)
Obox3 0.00019(10) 0.00045(10)
Oboy3 -0.00009(4) -0.00082(4)
Oboz3 0.00022(6) -0.00019(6)
Ocmx1 0.00044(6) 0.01396(7)
Ocmy1 -0.00427(4) 0.01292(4)
Ocmz1 0.00293(3) -0.00586(4)
Ocmx2 -0.00331(6) -0.00267(6)
Ocmy2 -0.00043(3) 0.00041(3)
Ocmz2 -0.00155(3) -0.00010(3)
Ocmx3 -0.00021(11) 0.00105(10)
Ocmy3 -0.00002(5) 0.00092(5)
Ocmz3 -0.00029(6) -0.00078(6)
Ocox1 0.00201(6) -0.01229(6)
Ocoy1 0.00605(4) 0.01031(4)
Ocoz1 0.00456(3) 0.00169(4)
Ocox2 0.00133(6) -0.00243(6)
Ocoy2 0.00265(3) -0.00014(3)
Ocoz2 -0.00002(3) -0.00158(3)
Ocox3 0.00017(10) -0.00075(10)
Ocoy3 -0.00023(4) 0.00103(5)
Ocoz3 -0.00023(6) 0.00031(6)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1osiU113 T1osi U11 3
T1osiU223 T1osi U22 3
T1osiU333 T1osi U33 3
T1osiU123 T1osi U12 3
T1osiU133 T1osi U13 3
T1osiU233 T1osi U23 3
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T1msiU113 T1msi U11 3
T1msiU223 T1msi U22 3
T1msiU333 T1msi U33 3
T1msiU123 T1msi U12 3
T1msiU133 T1msi U13 3
T1msiU233 T1msi U23 3
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2osiU113 T2osi U11 3
T2osiU223 T2osi U22 3
T2osiU333 T2osi U33 3
T2osiU123 T2osi U12 3
T2osiU133 T2osi U13 3
T2osiU233 T2osi U23 3
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T2msiU113 T2msi U11 3
T2msiU223 T2msi U22 3
T2msiU333 T2msi U33 3
T2msiU123 T2msi U12 3
T2msiU133 T2msi U13 3
T2msiU233 T2msi U23 3
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1oalU113 T1oal U11 3
T1oalU223 T1oal U22 3
T1oalU333 T1oal U33 3
T1oalU123 T1oal U12 3
T1oalU133 T1oal U13 3
T1oalU233 T1oal U23 3
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T1malU113 T1mal U11 3
T1malU223 T1mal U22 3
T1malU333 T1mal U33 3
T1malU123 T1mal U12 3
T1malU133 T1mal U13 3
T1malU233 T1mal U23 3
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2oalU113 T2oal U11 3
T2oalU223 T2oal U22 3
T2oalU333 T2oal U33 3
T2oalU123 T2oal U12 3
T2oalU133 T2oal U13 3
T2oalU233 T2oal U23 3
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
T2malU113 T2mal U11 3
T2malU223 T2mal U22 3
T2malU333 T2mal U33 3
T2malU123 T2mal U12 3
T2malU133 T2mal U13 3
T2malU233 T2mal U23 3
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
OdmU113 Odm U11 3
OdmU223 Odm U22 3
OdmU333 Odm U33 3
OdmU123 Odm U12 3
OdmU133 Odm U13 3
OdmU233 Odm U23 3
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
Oa2U113 Oa2 U11 3
Oa2U223 Oa2 U22 3
Oa2U333 Oa2 U33 3
Oa2U123 Oa2 U12 3
Oa2U133 Oa2 U13 3
Oa2U233 Oa2 U23 3
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
OdoU113 Odo U11 3
OdoU223 Odo U22 3
OdoU333 Odo U33 3
OdoU123 Odo U12 3
OdoU133 Odo U13 3
OdoU233 Odo U23 3
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
Oa1U113 Oa1 U11 3
Oa1U223 Oa1 U22 3
Oa1U333 Oa1 U33 3
Oa1U123 Oa1 U12 3
Oa1U133 Oa1 U13 3
Oa1U233 Oa1 U23 3
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
ObmU113 Obm U11 3
ObmU223 Obm U22 3
ObmU333 Obm U33 3
ObmU123 Obm U12 3
ObmU133 Obm U13 3
ObmU233 Obm U23 3
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OboU113 Obo U11 3
OboU223 Obo U22 3
OboU333 Obo U33 3
OboU123 Obo U12 3
OboU133 Obo U13 3
OboU233 Obo U23 3
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcmU113 Ocm U11 3
OcmU223 Ocm U22 3
OcmU333 Ocm U33 3
OcmU123 Ocm U12 3
OcmU133 Ocm U13 3
OcmU233 Ocm U23 3
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2
OcoU113 Oco U11 3
OcoU223 Oco U22 3
OcoU333 Oco U33 3
OcoU123 Oco U12 3
OcoU133 Oco U13 3
OcoU233 Oco U23 3

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.00004(19) -0.00088(19)
M1naU221 0.0050(3) -0.0193(4)
M1naU331 0.0035(3) -0.0049(4)
M1naU121 0.00091(17) -0.0005(2)
M1naU131 -0.00053(17) 0.00009(19)
M1naU231 -0.0035(2) 0.0080(3)
M1caU111 -0.00004(19) -0.00088(19)
M1caU221 0.0050(3) -0.0193(4)
M1caU331 0.0035(3) -0.0049(4)
M1caU121 0.00091(17) -0.0005(2)
M1caU131 -0.00053(17) 0.00009(19)
M1caU231 -0.0035(2) 0.0080(3)
M2caU111 -0.00053(16) 0.0010(3)
M2caU221 -0.0039(2) 0.0109(4)
M2caU331 -0.00331(19) 0.0023(3)
M2caU121 -0.00093(12) 0.0037(2)
M2caU131 0.00117(13) -0.0025(2)
M2caU231 0.00318(14) -0.0021(3)
T1osiU111 0.00049(7) 0.00011(7)
T1osiU221 0.00095(8) -0.00039(9)
T1osiU331 -0.00093(7) 0.00037(7)
T1osiU121 -0.00108(6) 0.00050(6)
T1osiU131 0.00011(6) 0.00024(6)
T1osiU231 -0.00058(6) -0.00007(6)
T1osiU112 -0.00011(8) -0.00035(8)
T1osiU222 0.00106(8) -0.00062(8)
T1osiU332 0.00022(8) -0.00007(8)
T1osiU122 -0.00034(6) 0.00027(7)
T1osiU132 -0.00008(7) -0.00006(7)
T1osiU232 0.00008(6) 0.00016(6)
T1osiU113 0.00033(16) 0.00025(16)
T1osiU223 0.00024(12) -0.00044(12)
T1osiU333 -0.00043(15) 0.00033(15)
T1osiU123 -0.00007(10) -0.00012(10)
T1osiU133 0.00003(13) 0.00001(13)
T1osiU233 -0.00005(10) 0.00025(10)
T1msiU111 0.00006(7) 0.00023(7)
T1msiU221 -0.00082(8) 0.00128(8)
T1msiU331 0.00016(7) 0.00032(7)
T1msiU121 -0.00075(6) 0.00000(6)
T1msiU131 0.00036(6) 0.00036(6)
T1msiU231 -0.00018(6) 0.00011(6)
T1msiU112 0.00004(8) 0.00013(8)
T1msiU222 0.00082(8) -0.00036(8)
T1msiU332 -0.00001(8) -0.00039(8)
T1msiU122 0.00041(6) 0.00013(6)
T1msiU132 -0.00022(6) 0.00010(6)
T1msiU232 -0.00043(6) 0.00021(6)
T1msiU113 -0.00065(16) -0.00023(16)
T1msiU223 -0.00050(11) 0.00051(12)
T1msiU333 0.00022(15) 0.00003(14)
T1msiU123 -0.00083(10) -0.00003(10)
T1msiU133 -0.00013(13) -0.00010(13)
T1msiU233 -0.00021(10) 0.00004(10)
T2osiU111 0.00000(7) -0.00069(7)
T2osiU221 -0.00024(7) 0.00037(8)
T2osiU331 0.00152(7) -0.00022(7)
T2osiU121 -0.00005(6) -0.00039(6)
T2osiU131 0.00002(6) 0.00012(6)
T2osiU231 -0.00092(6) -0.00034(6)
T2osiU112 -0.00011(8) -0.00013(8)
T2osiU222 0.00040(8) -0.00014(7)
T2osiU332 0.00092(8) 0.00040(8)
T2osiU122 -0.00009(6) 0.00008(6)
T2osiU132 0.00007(6) 0.00038(6)
T2osiU232 -0.00055(6) 0.00013(6)
T2osiU113 -0.00025(16) -0.00018(16)
T2osiU223 0.00014(11) 0.00037(11)
T2osiU333 0.00082(15) 0.00033(15)
T2osiU123 -0.00025(10) -0.00023(10)
T2osiU133 -0.00017(13) 0.00008(13)
T2osiU233 -0.00092(9) -0.00014(9)
T2msiU111 0.00020(7) 0.00048(7)
T2msiU221 -0.00095(8) -0.00017(8)
T2msiU331 0.00015(7) 0.00048(7)
T2msiU121 0.00067(6) 0.00021(6)
T2msiU131 -0.00013(6) 0.00034(6)
T2msiU231 -0.00030(6) 0.00034(6)
T2msiU112 -0.00005(8) -0.00005(8)
T2msiU222 0.00057(8) -0.00026(8)
T2msiU332 0.00005(8) -0.00020(8)
T2msiU122 0.00001(6) 0.00002(6)
T2msiU132 -0.00037(6) 0.00007(7)
T2msiU232 0.00007(6) -0.00027(6)
T2msiU113 -0.00027(15) -0.00003(16)
T2msiU223 -0.00046(11) -0.00032(11)
T2msiU333 0.00035(15) -0.00015(15)
T2msiU123 0.00010(10) -0.00010(10)
T2msiU133 0.00007(13) -0.00045(13)
T2msiU233 -0.00044(9) 0.00045(10)
T1oalU111 0.00049(7) 0.00011(7)
T1oalU221 0.00095(8) -0.00039(9)
T1oalU331 -0.00093(7) 0.00037(7)
T1oalU121 -0.00108(6) 0.00050(6)
T1oalU131 0.00011(6) 0.00024(6)
T1oalU231 -0.00058(6) -0.00007(6)
T1oalU112 -0.00011(8) -0.00035(8)
T1oalU222 0.00106(8) -0.00062(8)
T1oalU332 0.00022(8) -0.00007(8)
T1oalU122 -0.00034(6) 0.00027(7)
T1oalU132 -0.00008(7) -0.00006(7)
T1oalU232 0.00008(6) 0.00016(6)
T1oalU113 0.00033(16) 0.00025(16)
T1oalU223 0.00024(12) -0.00044(12)
T1oalU333 -0.00043(15) 0.00033(15)
T1oalU123 -0.00007(10) -0.00012(10)
T1oalU133 0.00003(13) 0.00001(13)
T1oalU233 -0.00005(10) 0.00025(10)
T1malU111 0.00006(7) 0.00023(7)
T1malU221 -0.00082(8) 0.00128(8)
T1malU331 0.00016(7) 0.00032(7)
T1malU121 -0.00075(6) 0.00000(6)
T1malU131 0.00036(6) 0.00036(6)
T1malU231 -0.00018(6) 0.00011(6)
T1malU112 0.00004(8) 0.00013(8)
T1malU222 0.00082(8) -0.00036(8)
T1malU332 -0.00001(8) -0.00039(8)
T1malU122 0.00041(6) 0.00013(6)
T1malU132 -0.00022(6) 0.00010(6)
T1malU232 -0.00043(6) 0.00021(6)
T1malU113 -0.00065(16) -0.00023(16)
T1malU223 -0.00050(11) 0.00051(12)
T1malU333 0.00022(15) 0.00003(14)
T1malU123 -0.00083(10) -0.00003(10)
T1malU133 -0.00013(13) -0.00010(13)
T1malU233 -0.00021(10) 0.00004(10)
T2oalU111 0.00000(7) -0.00069(7)
T2oalU221 -0.00024(7) 0.00037(8)
T2oalU331 0.00152(7) -0.00022(7)
T2oalU121 -0.00005(6) -0.00039(6)
T2oalU131 0.00002(6) 0.00012(6)
T2oalU231 -0.00092(6) -0.00034(6)
T2oalU112 -0.00011(8) -0.00013(8)
T2oalU222 0.00040(8) -0.00014(7)
T2oalU332 0.00092(8) 0.00040(8)
T2oalU122 -0.00009(6) 0.00008(6)
T2oalU132 0.00007(6) 0.00038(6)
T2oalU232 -0.00055(6) 0.00013(6)
T2oalU113 -0.00025(16) -0.00018(16)
T2oalU223 0.00014(11) 0.00037(11)
T2oalU333 0.00082(15) 0.00033(15)
T2oalU123 -0.00025(10) -0.00023(10)
T2oalU133 -0.00017(13) 0.00008(13)
T2oalU233 -0.00092(9) -0.00014(9)
T2malU111 0.00020(7) 0.00048(7)
T2malU221 -0.00095(8) -0.00017(8)
T2malU331 0.00015(7) 0.00048(7)
T2malU121 0.00067(6) 0.00021(6)
T2malU131 -0.00013(6) 0.00034(6)
T2malU231 -0.00030(6) 0.00034(6)
T2malU112 -0.00005(8) -0.00005(8)
T2malU222 0.00057(8) -0.00026(8)
T2malU332 0.00005(8) -0.00020(8)
T2malU122 0.00001(6) 0.00002(6)
T2malU132 -0.00037(6) 0.00007(7)
T2malU232 0.00007(6) -0.00027(6)
T2malU113 -0.00027(15) -0.00003(16)
T2malU223 -0.00046(11) -0.00032(11)
T2malU333 0.00035(15) -0.00015(15)
T2malU123 0.00010(10) -0.00010(10)
T2malU133 0.00007(13) -0.00045(13)
T2malU233 -0.00044(9) 0.00045(10)
OdmU111 -0.0004(2) 0.0030(2)
OdmU221 -0.0020(2) 0.0003(2)
OdmU331 0.0010(2) 0.0007(2)
OdmU121 -0.00051(17) 0.00027(18)
OdmU131 -0.00069(18) -0.00094(17)
OdmU231 -0.00201(17) -0.00054(18)
OdmU112 -0.0007(2) 0.0005(2)
OdmU222 0.0018(2) 0.0001(2)
OdmU332 0.0021(2) -0.0006(2)
OdmU122 0.00028(17) 0.00005(17)
OdmU132 -0.00030(18) 0.00025(18)
OdmU232 -0.00090(18) 0.00068(17)
OdmU113 0.0003(4) 0.0002(4)
OdmU223 0.0003(3) 0.0005(3)
OdmU333 0.0018(4) -0.0013(4)
OdmU123 0.0012(3) 0.0009(3)
OdmU133 -0.0003(3) -0.0001(4)
OdmU233 -0.0016(3) -0.0006(3)
Oa2U111 -0.00041(19) -0.0024(2)
Oa2U221 0.0001(2) 0.0015(2)
Oa2U331 0.00010(19) -0.00013(20)
Oa2U121 -0.00221(16) -0.00086(16)
Oa2U131 0.00015(16) -0.00073(16)
Oa2U231 -0.00175(15) 0.00019(16)
Oa2U112 -0.0008(2) -0.0003(2)
Oa2U222 0.0006(2) 0.0006(2)
Oa2U332 0.0004(2) -0.0006(2)
Oa2U122 0.00021(16) 0.00007(16)
Oa2U132 -0.00010(17) -0.00052(17)
Oa2U232 -0.00015(16) 0.00006(16)
Oa2U113 -0.0008(4) -0.0008(4)
Oa2U223 0.0003(3) 0.0002(3)
Oa2U333 -0.0002(4) 0.0007(4)
Oa2U123 0.0003(3) -0.0004(3)
Oa2U133 -0.0003(3) 0.0002(3)
Oa2U233 -0.0006(2) 0.0000(2)
OdoU111 -0.0005(2) 0.0005(2)
OdoU221 -0.0017(2) 0.0013(2)
OdoU331 -0.0001(2) 0.0000(2)
OdoU121 0.00203(17) -0.00122(18)
OdoU131 -0.00079(17) -0.00063(17)
OdoU231 -0.00048(16) 0.00135(17)
OdoU112 0.0001(2) -0.0018(2)
OdoU222 0.0010(2) -0.0011(2)
OdoU332 0.0003(2) 0.0003(2)
OdoU122 0.00027(17) 0.00094(17)
OdoU132 -0.00082(18) 0.00120(18)
OdoU232 0.00005(17) -0.00035(17)
OdoU113 0.0005(4) 0.0004(4)
OdoU223 0.0003(3) -0.0001(3)
OdoU333 -0.0005(4) -0.0009(4)
OdoU123 -0.0001(3) -0.0010(3)
OdoU133 0.0002(3) 0.0001(3)
OdoU233 -0.0006(3) 0.0011(3)
Oa1U111 -0.0037(2) 0.0065(2)
Oa1U221 -0.0032(2) 0.0025(3)
Oa1U331 -0.0001(2) 0.0015(2)
Oa1U121 -0.00443(19) 0.0002(2)
Oa1U131 -0.00074(19) 0.00225(19)
Oa1U231 -0.00206(18) 0.00041(19)
Oa1U112 -0.0001(3) -0.0006(3)
Oa1U222 0.0032(2) -0.0007(2)
Oa1U332 -0.0007(2) 0.0000(2)
Oa1U122 0.00102(19) 0.0002(2)
Oa1U132 -0.00080(19) 0.00017(19)
Oa1U232 0.00012(18) -0.00006(18)
Oa1U113 0.0005(5) 0.0013(5)
Oa1U223 -0.0009(3) 0.0008(3)
Oa1U333 -0.0001(4) -0.0005(4)
Oa1U123 -0.0013(3) -0.0034(3)
Oa1U133 0.0005(4) 0.0000(4)
Oa1U233 -0.0003(3) -0.0012(3)
ObmU111 0.0024(2) 0.0036(2)
ObmU221 -0.0025(2) 0.0019(3)
ObmU331 0.0000(3) 0.0088(3)
ObmU121 -0.00067(18) 0.00187(19)
ObmU131 0.0022(2) 0.0066(2)
ObmU231 0.0010(2) 0.0011(2)
ObmU112 -0.0005(2) 0.0003(2)
ObmU222 -0.0018(2) -0.0021(2)
ObmU332 0.0035(3) -0.0043(3)
ObmU122 -0.00019(18) 0.00105(18)
ObmU132 0.0010(2) -0.0009(2)
ObmU232 -0.0015(2) 0.0033(2)
ObmU113 0.0015(5) 0.0001(4)
ObmU223 0.0008(3) 0.0007(3)
ObmU333 0.0051(5) 0.0018(5)
ObmU123 -0.0012(3) -0.0007(3)
ObmU133 0.0028(4) -0.0006(4)
ObmU233 -0.0014(3) -0.0006(3)
OboU111 0.0001(2) 0.0000(2)
OboU221 -0.0005(2) 0.0001(2)
OboU331 0.0032(2) 0.0000(2)
OboU121 0.00264(17) 0.00017(17)
OboU131 0.00156(18) 0.00057(18)
OboU231 0.00041(18) 0.00046(18)
OboU112 -0.0010(2) 0.0014(2)
OboU222 0.0005(2) -0.0002(2)
OboU332 0.0017(2) 0.0033(2)
OboU122 -0.00142(17) -0.00019(17)
OboU132 0.00049(19) 0.00253(19)
OboU232 -0.00220(18) -0.00082(17)
OboU113 -0.0007(4) 0.0004(4)
OboU223 -0.0008(3) -0.0010(3)
OboU333 0.0010(4) 0.0008(4)
OboU123 0.0004(3) 0.0005(3)
OboU133 -0.0009(4) 0.0004(4)
OboU233 0.0010(3) 0.0007(3)
OcmU111 -0.0034(2) 0.0009(2)
OcmU221 0.0019(2) 0.0016(3)
OcmU331 -0.0005(2) 0.0003(2)
OcmU121 0.00039(18) 0.00083(19)
OcmU131 0.00008(18) -0.00006(18)
OcmU231 0.00047(18) -0.00039(18)
OcmU112 0.0010(2) 0.0009(2)
OcmU222 0.0014(2) 0.0005(2)
OcmU332 0.0003(2) -0.0006(2)
OcmU122 0.00160(19) 0.00117(18)
OcmU132 -0.00058(18) 0.00028(18)
OcmU232 -0.00106(18) 0.00110(18)
OcmU113 -0.0001(4) 0.0009(4)
OcmU223 0.0000(3) 0.0032(3)
OcmU333 0.0007(4) 0.0001(4)
OcmU123 -0.0009(3) 0.0012(3)
OcmU133 0.0004(3) 0.0003(3)
OcmU233 -0.0011(3) -0.0001(3)
OcoU111 0.0019(2) 0.0003(2)
OcoU221 0.0022(2) -0.0023(3)
OcoU331 0.0001(2) -0.0006(2)
OcoU121 0.00041(17) 0.00139(19)
OcoU131 0.00167(17) -0.00044(18)
OcoU231 -0.00015(17) -0.00038(18)
OcoU112 -0.0002(2) -0.0003(2)
OcoU222 0.0004(2) 0.0010(2)
OcoU332 -0.0002(2) -0.0005(2)
OcoU122 -0.00104(18) 0.00068(18)
OcoU132 -0.00062(18) -0.00067(18)
OcoU232 -0.00116(18) 0.00119(18)
OcoU113 -0.0004(4) -0.0004(4)
OcoU223 -0.0008(3) 0.0001(3)
OcoU333 -0.0005(4) 0.0006(4)
OcoU123 -0.0005(3) 0.0002(3)
OcoU133 -0.0004(3) -0.0008(3)
OcoU233 -0.0011(3) 0.0012(3)

7147A_neutron

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An52.5 Ab45 Or2.5 [ Help ]

Structural Formula Sum: Ca0.892 Na0 Al1.525 Si2.475 O8 [ Help ]

Formula weight: 274.4 Da [ Help ]

Compound Source: Labrador, Canada [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1640(3) Å [ Help ]

b: 12.8534(2) Å [ Help ]

c: 14.2098(4) Å [ Help ]

α: 93.6187(11) ° [ Help ]

β: 116.2531(15) ° [ Help ]

γ: 89.781(3) ° [ Help ]

Volume: 1334.15(7) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.067470 0.047770 -0.228960

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

Absorption correction type: sphere [ Help ]

μ: 0.0269 mm-1 [ Help ]

Minimum transmission factor: 0.9449 [ Help ]

Maximum transmission factor: 0.9596 [ Help ]

Absorption correction remarks: C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). #; # #_exptl_absorpt_special_details #; Neutron linear absorption coefficient is wavelength dependent. For each peak, the absorption coefficient mu is calculated as: mu = 0.2650 + 0.0080/1.7982 * wavelength [cm-1] where 0.2650 cm-1 is the absorption coefficient for total scattering; 0.0080 cm-1 is the absorption coefficient for true absorption at 1.7982 A. The value of 0.0269 (mm-1) shown in _exptl_absorpt_coefficient_mu is the sample absorption coefficient for neutron wavelength at 1.0 °A. [ Help ]

Refinement details

Total nb. of reflections: 45240 [ Help ]

Nb. of observed reflections: 38533 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0757 [ Help ]

wR(obs): 0.2451 [ Help ]

R(all): 0.0839 [ Help ]

wR(all): 0.2550 [ Help ]

S(all): 1.69 [ Help ]

S(obs): 1.74 [ Help ]

Nb. of reflections: 45240 [ Help ]

Nb. of parameters: 641 [ Help ]

Number of restraints: 1 [ Help ]

Number of constraints: 202 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0100000007I2) [ Help ]

Δ/σ(max): 0.0194 [ Help ]

Δ/σ(mean): 0.0030 [ Help ]

Δρ(max): 3.73 e_Å-3 [ Help ]

Δρ(min): -3.11 e_Å-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1.6(2) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1 Ca 0.2699(8) -0.0348(7) 0.0902(5) Uani 0.0114(3) 8 0.282(4) d ? ? ?
M1.5 Ca 0.2638(4) -0.0012(3) 0.0723(3) Uani 0.0179(12) 8 0.203(8) d ? ? ?
M2 Ca 0.2713(2) 0.03127(19) 0.04822(17) Uani 0.0102(3) 8 0.407(9) d ? ? ?
T1osi Si 0.49371(6) 0.33567(4) -0.10669(4) Uani 0.00648(11) 8 0.3927 d ? ? ?
T1msi Si 0.50327(6) 0.31789(3) 0.11609(3) Uani 0.00622(10) 8 0.7052 d ? ? ?
T2osi Si 0.68554(6) 0.10902(3) 0.15793(3) Uani 0.00545(10) 8 0.6732 d ? ? ?
T2msi Si 0.18114(6) 0.37961(3) 0.17859(4) Uani 0.00598(10) 8 0.7038 d ? ? ?
T1oal Al 0.49371(6) 0.33567(4) -0.10669(4) Uani 0.00648(11) 8 0.6073 d ? ? ?
T1mal Al 0.50327(6) 0.31789(3) 0.11609(3) Uani 0.00622(10) 8 0.2948 d ? ? ?
T2oal Al 0.68554(6) 0.10902(3) 0.15793(3) Uani 0.00545(10) 8 0.3267 d ? ? ?
T2mal Al 0.18114(6) 0.37961(3) 0.17859(4) Uani 0.00598(10) 8 0.2962 d ? ? ?
Oa1 O 0.49739(6) 0.37149(3) 0.01155(3) Uani 0.01558(11) 8 1 d ? ? ?
Oa2 O 0.58065(4) -0.00696(2) 0.13884(3) Uani 0.00881(8) 8 1 d ? ? ?
Obo O 0.81167(5) 0.10494(3) 0.09421(3) Uani 0.01299(10) 8 1 d ? ? ?
Obm O 0.31692(6) 0.35304(3) 0.12329(4) Uani 0.01876(13) 8 1 d ? ? ?
Oco O 0.48682(5) 0.20766(3) -0.13903(3) Uani 0.01294(10) 8 1 d ? ? ?
Ocm O 0.51543(5) 0.18911(3) 0.10780(3) Uani 0.01433(10) 8 1 d ? ? ?
Odo O 0.30051(5) 0.39284(3) 0.30864(3) Uani 0.01269(9) 8 1 d ? ? ?
Odm O 0.68946(5) 0.36691(3) 0.21574(3) Uani 0.01517(10) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1 Ca 0.0074(4) 0.0161(5) 0.0114(5) -0.0047(3) 0.0058(4) -0.0070(4)
M1.5 Ca 0.0067(7) 0.026(3) 0.0163(15) 0.0003(9) 0.0025(8) -0.0090(17)
M2 Ca 0.0056(3) 0.0125(4) 0.0097(4) 0.0019(2) 0.0014(3) -0.0036(3)
T1osi Si 0.00558(14) 0.00967(15) 0.00406(15) -0.00280(11) 0.00194(12) 0.00081(11)
T1msi Si 0.00563(13) 0.00926(14) 0.00341(14) 0.00267(10) 0.00177(11) -0.00022(10)
T2osi Si 0.00453(13) 0.00510(12) 0.00564(15) 0.00013(9) 0.00142(11) -0.00077(10)
T2msi Si 0.00488(13) 0.00656(13) 0.00590(15) -0.00078(10) 0.00178(11) 0.00084(10)
T1oal Al 0.00558(14) 0.00967(15) 0.00406(15) -0.00280(11) 0.00194(12) 0.00081(11)
T1mal Al 0.00563(13) 0.00926(14) 0.00341(14) 0.00267(10) 0.00177(11) -0.00022(10)
T2oal Al 0.00453(13) 0.00510(12) 0.00564(15) 0.00013(9) 0.00142(11) -0.00077(10)
T2mal Al 0.00488(13) 0.00656(13) 0.00590(15) -0.00078(10) 0.00178(11) 0.00084(10)
Oa1 O 0.02050(17) 0.02095(16) 0.00808(14) 0.00110(12) 0.00867(12) 0.00251(10)
Oa2 O 0.00846(11) 0.00878(10) 0.00836(12) -0.00098(8) 0.00292(9) 0.00089(8)
Obo O 0.01156(13) 0.01168(12) 0.01754(16) -0.00259(9) 0.00832(12) -0.00108(10)
Obm O 0.01365(15) 0.01521(14) 0.0313(2) -0.00008(11) 0.01425(15) -0.00414(13)
Oco O 0.01140(12) 0.01543(13) 0.01131(14) -0.00391(10) 0.00433(10) 0.00121(9)
Ocm O 0.01228(13) 0.01599(14) 0.01049(14) 0.00550(10) 0.00181(10) -0.00353(10)
Odo O 0.01128(13) 0.01409(12) 0.00787(13) -0.00169(9) -0.00023(10) 0.00122(9)
Odm O 0.01121(13) 0.01457(13) 0.01122(15) 0.00075(10) -0.00219(10) -0.00341(10)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1 0.282(4)
M1.5 0.203(8)
M2 0.407(9)
T1osi 0.3927
T1msi 0.7052
T2osi 0.6732
T2msi 0.7038
T1oal 0.6073
T1mal 0.2948
T2oal 0.3268
T2mal 0.2962

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1o1 M1 1
M1o2 M1 2
M1.5o1 M1.5 1
M1.5o2 M1.5 2
M2o1 M2 1
M2o2 M2 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1o1 -0.103(3) 0.300(3)
M1o2 -0.043(3) -0.058(3)
M1.5o1 -0.010(3) -0.055(4)
M1.5o2 -0.023(3) 0.081(4)
M2o1 0.153(2) -0.235(3)
M2o2 0.106(3) -0.039(3)
T1osio1 0.4327 -0.0773
T1osio2 0.0935 -0.0124
T1msio1 -0.3743 0.1573
T1msio2 -0.0951 0.1002
T2osio1 0.2549 0.0465
T2osio2 -0.1472 0.016
T2msio1 0.2755 0.0789
T2msio2 -0.1213 -0.0879
T1oalo1 -0.4327 0.0773
T1oalo2 -0.0935 0.0124
T1malo1 0.3743 -0.1573
T1malo2 0.0951 -0.1002
T2oalo1 -0.2549 -0.0465
T2oalo2 0.1472 -0.016
T2malo1 -0.2755 -0.0789
T2malo2 0.1213 0.0879

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1x1 M1 x 1
M1y1 M1 y 1
M1z1 M1 z 1
M1x2 M1 x 2
M1y2 M1 y 2
M1z2 M1 z 2
M1.5x1 M1.5 x 1
M1.5y1 M1.5 y 1
M1.5z1 M1.5 z 1
M1.5x2 M1.5 x 2
M1.5y2 M1.5 y 2
M1.5z2 M1.5 z 2
M2x1 M2 x 1
M2y1 M2 y 1
M2z1 M2 z 1
M2x2 M2 x 2
M2y2 M2 y 2
M2z2 M2 z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1x1 -0.0029(5) 0.0011(12)
M1y1 -0.0018(4) -0.0001(11)
M1z1 -0.0029(3) -0.0012(8)
M1x2 -0.0005(7) -0.0012(5)
M1y2 0.0030(6) 0.0027(4)
M1z2 -0.0018(5) -0.0012(3)
M1.5x1 0.0002(4) -0.0031(4)
M1.5y1 -0.0030(4) -0.0060(4)
M1.5z1 0.0012(3) -0.0072(4)
M1.5x2 -0.0016(5) -0.0025(5)
M1.5y2 0.0004(5) -0.0015(5)
M1.5z2 0.0019(4) -0.0002(4)
M2x1 -0.00444(17) 0.0029(4)
M2y1 -0.00286(12) -0.0006(3)
M2z1 0.00148(12) -0.0029(2)
M2x2 0.0002(3) -0.0016(2)
M2y2 0.0008(2) -0.00138(16)
M2z2 -0.0015(2) -0.00006(17)
T1osix1 -0.00210(7) -0.00579(7)
T1osiy1 0.00174(4) 0.00921(4)
T1osiz1 0.00285(4) 0.00135(4)
T1osix2 0.00031(9) -0.00237(9)
T1osiy2 0.00140(5) 0.00039(5)
T1osiz2 -0.00043(5) -0.00106(5)
T1msix1 -0.00212(7) 0.00679(7)
T1msiy1 -0.00056(4) 0.00848(4)
T1msiz1 0.00238(4) -0.00077(4)
T1msix2 0.00001(8) -0.00160(8)
T1msiy2 0.00015(5) -0.00059(5)
T1msiz2 -0.00047(5) -0.00041(5)
T2osix1 -0.00393(6) 0.00244(6)
T2osiy1 -0.00236(4) 0.00534(4)
T2osiz1 0.00117(4) -0.00128(4)
T2osix2 -0.00108(8) -0.00174(8)
T2osiy2 -0.00003(4) 0.00007(4)
T2osiz2 0.00052(5) -0.00102(5)
T2msix1 -0.00193(6) 0.00440(6)
T2msiy1 0.00203(4) -0.00644(4)
T2msiz1 0.00219(4) -0.00013(4)
T2msix2 -0.00125(8) -0.00194(8)
T2msiy2 -0.00063(5) -0.00005(5)
T2msiz2 0.00008(5) -0.00030(5)
T1oalx1 -0.00210(7) -0.00579(7)
T1oaly1 0.00174(4) 0.00921(4)
T1oalz1 0.00285(4) 0.00135(4)
T1oalx2 0.00031(9) -0.00237(9)
T1oaly2 0.00140(5) 0.00039(5)
T1oalz2 -0.00043(5) -0.00106(5)
T1malx1 -0.00212(7) 0.00679(7)
T1maly1 -0.00056(4) 0.00848(4)
T1malz1 0.00238(4) -0.00077(4)
T1malx2 0.00001(8) -0.00160(8)
T1maly2 0.00015(5) -0.00059(5)
T1malz2 -0.00047(5) -0.00041(5)
T2oalx1 -0.00393(6) 0.00244(6)
T2oaly1 -0.00236(4) 0.00534(4)
T2oalz1 0.00117(4) -0.00128(4)
T2oalx2 -0.00108(8) -0.00174(8)
T2oaly2 -0.00003(4) 0.00007(4)
T2oalz2 0.00052(5) -0.00102(5)
T2malx1 -0.00193(6) 0.00440(6)
T2maly1 0.00203(4) -0.00644(4)
T2malz1 0.00219(4) -0.00013(4)
T2malx2 -0.00125(8) -0.00194(8)
T2maly2 -0.00063(5) -0.00005(5)
T2malz2 0.00008(5) -0.00030(5)
Oa1x1 -0.00908(7) -0.00203(6)
Oa1y1 -0.00108(4) 0.01396(4)
Oa1z1 -0.00152(3) 0.00186(3)
Oa1x2 0.00236(8) -0.00366(8)
Oa1y2 0.00161(4) -0.00118(4)
Oa1z2 -0.00062(4) -0.00054(4)
Oa2x1 -0.00256(5) -0.00430(5)
Oa2y1 0.00083(3) 0.00746(3)
Oa2z1 0.00027(3) -0.00002(3)
Oa2x2 -0.00345(6) -0.00148(6)
Oa2y2 -0.00040(3) 0.00018(3)
Oa2z2 -0.00017(4) -0.00170(4)
Obox1 -0.00651(5) 0.00427(5)
Oboy1 -0.00102(3) -0.00574(3)
Oboz1 0.00353(3) 0.00000(3)
Obox2 0.00120(7) -0.00356(7)
Oboy2 -0.00217(4) 0.00137(4)
Oboz2 0.00030(4) -0.00214(4)
Obmx1 -0.00072(6) 0.01015(6)
Obmy1 -0.00146(4) -0.00076(3)
Obmz1 0.00926(5) 0.00358(4)
Obmx2 -0.00121(7) 0.00303(7)
Obmy2 0.00187(4) -0.00139(4)
Obmz2 -0.00205(5) 0.00227(5)
Ocox1 0.00187(6) -0.01104(6)
Ocoy1 0.00572(3) 0.00938(4)
Ocoz1 0.00431(3) 0.00165(3)
Ocox2 0.00158(7) -0.00208(7)
Ocoy2 0.00273(4) -0.00026(4)
Ocoz2 0.00008(4) -0.00154(4)
Ocmx1 0.00022(6) 0.01317(6)
Ocmy1 -0.00395(4) 0.01202(4)
Ocmz1 0.00266(3) -0.00510(3)
Ocmx2 -0.00341(7) -0.00226(7)
Ocmy2 -0.00077(4) 0.00042(4)
Ocmz2 -0.00147(4) -0.00018(4)
Odox1 -0.00748(6) 0.00472(6)
Odoy1 0.00140(3) -0.00941(3)
Odoz1 -0.00115(3) -0.00041(3)
Odox2 -0.00033(7) -0.00397(7)
Odoy2 0.00023(4) 0.00073(4)
Odoz2 0.00157(4) 0.00006(4)
Odmx1 0.00741(6) 0.00146(6)
Odmy1 0.00156(3) 0.00834(3)
Odmz1 0.00140(3) -0.00111(3)
Odmx2 0.00002(7) -0.00129(7)
Odmy2 -0.00050(4) -0.00083(4)
Odmz2 -0.00040(4) -0.00190(4)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
T1osiU111 0.00090(17) -0.00004(17)
T1osiU221 0.0010(2) -0.00141(19)
T1osiU331 -0.00089(19) 0.00008(19)
T1osiU121 -0.00140(14) 0.00062(14)
T1osiU131 0.00014(15) 0.00026(15)
T1osiU231 -0.00073(14) -0.00015(14)
T1osiU112 -0.0002(3) -0.0004(3)
T1osiU222 0.0017(3) 0.0006(3)
T1osiU332 0.0004(3) 0.0010(3)
T1osiU122 -0.00059(19) 0.00030(19)
T1osiU132 -0.0003(2) -0.0001(2)
T1osiU232 0.00012(19) 0.00115(19)
T1msiU111 -0.00107(17) -0.00012(16)
T1msiU221 -0.00140(19) 0.00126(18)
T1msiU331 -0.00030(18) 0.00029(17)
T1msiU121 -0.00094(13) -0.00004(13)
T1msiU131 -0.00023(14) 0.00004(14)
T1msiU231 -0.00026(13) -0.00014(12)
T1msiU112 0.0001(2) -0.0004(2)
T1msiU222 0.0006(2) -0.0006(2)
T1msiU332 -0.0001(3) -0.0008(3)
T1msiU122 0.00069(18) -0.00035(18)
T1msiU132 -0.0002(2) 0.0001(2)
T1msiU232 -0.00046(18) 0.00065(17)
T2osiU111 -0.00036(16) -0.00063(15)
T2osiU221 0.00001(16) 0.00072(15)
T2osiU331 0.00156(18) 0.00010(17)
T2osiU121 -0.00022(12) -0.00059(12)
T2osiU131 -0.00014(14) 0.00002(13)
T2osiU231 -0.00118(12) -0.00023(11)
T2osiU112 -0.0003(2) -0.0005(2)
T2osiU222 0.0005(2) -0.0007(2)
T2osiU332 0.0004(3) 0.0002(3)
T2osiU122 -0.00009(17) -0.00009(17)
T2osiU132 -0.0003(2) 0.0006(2)
T2osiU232 -0.00075(17) 0.00029(17)
T2msiU111 -0.00023(16) 0.00026(15)
T2msiU221 -0.00132(17) 0.00020(16)
T2msiU331 -0.00004(18) 0.00034(18)
T2msiU121 0.00085(12) 0.00038(12)
T2msiU131 -0.00016(14) -0.00002(13)
T2msiU231 -0.00033(12) 0.00037(12)
T2msiU112 -0.0003(2) -0.0004(2)
T2msiU222 0.0004(2) -0.0014(2)
T2msiU332 0.0007(3) -0.0005(3)
T2msiU122 0.00012(17) 0.00031(17)
T2msiU132 -0.0004(2) 0.0002(2)
T2msiU232 0.00028(17) -0.00103(17)
T1oalU111 0.00090(17) -0.00004(17)
T1oalU221 0.0010(2) -0.00141(19)
T1oalU331 -0.00089(19) 0.00008(19)
T1oalU121 -0.00140(14) 0.00062(14)
T1oalU131 0.00014(15) 0.00026(15)
T1oalU231 -0.00073(14) -0.00015(14)
T1oalU112 -0.0002(3) -0.0004(3)
T1oalU222 0.0017(3) 0.0006(3)
T1oalU332 0.0004(3) 0.0010(3)
T1oalU122 -0.00059(19) 0.00030(19)
T1oalU132 -0.0003(2) -0.0001(2)
T1oalU232 0.00012(19) 0.00115(19)
T1malU111 -0.00107(17) -0.00012(16)
T1malU221 -0.00140(19) 0.00126(18)
T1malU331 -0.00030(18) 0.00029(17)
T1malU121 -0.00094(13) -0.00004(13)
T1malU131 -0.00023(14) 0.00004(14)
T1malU231 -0.00026(13) -0.00014(12)
T1malU112 0.0001(2) -0.0004(2)
T1malU222 0.0006(2) -0.0006(2)
T1malU332 -0.0001(3) -0.0008(3)
T1malU122 0.00069(18) -0.00035(18)
T1malU132 -0.0002(2) 0.0001(2)
T1malU232 -0.00046(18) 0.00065(17)
T2oalU111 -0.00036(16) -0.00063(15)
T2oalU221 0.00001(16) 0.00072(15)
T2oalU331 0.00156(18) 0.00010(17)
T2oalU121 -0.00022(12) -0.00059(12)
T2oalU131 -0.00014(14) 0.00002(13)
T2oalU231 -0.00118(12) -0.00023(11)
T2oalU112 -0.0003(2) -0.0005(2)
T2oalU222 0.0005(2) -0.0007(2)
T2oalU332 0.0004(3) 0.0002(3)
T2oalU122 -0.00009(17) -0.00009(17)
T2oalU132 -0.0003(2) 0.0006(2)
T2oalU232 -0.00075(17) 0.00029(17)
T2malU111 -0.00023(16) 0.00026(15)
T2malU221 -0.00132(17) 0.00020(16)
T2malU331 -0.00004(18) 0.00034(18)
T2malU121 0.00085(12) 0.00038(12)
T2malU131 -0.00016(14) -0.00002(13)
T2malU231 -0.00033(12) 0.00037(12)
T2malU112 -0.0003(2) -0.0004(2)
T2malU222 0.0004(2) -0.0014(2)
T2malU332 0.0007(3) -0.0005(3)
T2malU122 0.00012(17) 0.00031(17)
T2malU132 -0.0004(2) 0.0002(2)
T2malU232 0.00028(17) -0.00103(17)
Oa1U111 -0.00348(19) 0.00761(19)
Oa1U221 -0.0038(2) 0.00286(19)
Oa1U331 -0.00033(16) 0.00133(16)
Oa1U121 -0.00561(16) -0.00027(15)
Oa1U131 -0.00116(15) 0.00300(15)
Oa1U231 -0.00238(13) 0.00034(13)
Oa1U112 0.0000(2) -0.0003(3)
Oa1U222 0.0048(2) -0.0006(2)
Oa1U332 -0.0012(2) 0.0002(2)
Oa1U122 0.00266(18) -0.00119(18)
Oa1U132 -0.00092(19) 0.0004(2)
Oa1U232 0.00112(17) -0.00121(16)
Oa2U111 0.00001(12) -0.00198(13)
Oa2U221 0.00012(12) 0.00085(13)
Oa2U331 0.00058(14) -0.00045(14)
Oa2U121 -0.00205(10) -0.00045(10)
Oa2U131 0.00045(10) -0.00048(11)
Oa2U231 -0.00173(9) 0.00011(9)
Oa2U112 -0.00107(19) -0.00032(18)
Oa2U222 0.00048(17) 0.00107(16)
Oa2U332 0.0000(2) -0.0004(2)
Oa2U122 0.00067(13) 0.00014(13)
Oa2U132 -0.00030(16) -0.00051(16)
Oa2U232 -0.00010(13) 0.00041(13)
OboU111 -0.00046(15) 0.00053(14)
OboU221 -0.00128(15) -0.00027(14)
OboU331 0.00243(18) 0.00025(17)
OboU121 0.00254(11) 0.00006(11)
OboU131 0.00113(13) 0.00064(13)
OboU231 0.00058(12) 0.00060(11)
OboU112 -0.0007(2) 0.0011(2)
OboU222 0.00112(19) 0.00044(19)
OboU332 0.0020(3) 0.0026(3)
OboU122 -0.00127(15) 0.00073(15)
OboU132 0.00014(19) 0.00269(19)
OboU232 -0.00205(15) -0.00107(15)
ObmU111 0.00280(17) 0.00263(17)
ObmU221 -0.00193(17) 0.00219(17)
ObmU331 -0.0002(3) 0.0066(2)
ObmU121 -0.00036(13) 0.00225(13)
ObmU131 0.00256(18) 0.00477(18)
ObmU231 0.00145(16) 0.00134(15)
ObmU112 -0.0010(2) -0.0005(2)
ObmU222 -0.0010(2) -0.0024(2)
ObmU332 0.0056(3) -0.0033(3)
ObmU122 0.00018(17) 0.00142(16)
ObmU132 0.0009(2) -0.0001(2)
ObmU232 -0.00223(19) 0.00397(19)
OcoU111 0.00187(15) 0.00044(15)
OcoU221 0.00216(17) -0.00177(17)
OcoU331 -0.00006(17) -0.00103(16)
OcoU121 0.00026(12) 0.00203(12)
OcoU131 0.00203(13) -0.00068(13)
OcoU231 -0.00066(12) -0.00020(12)
OcoU112 -0.0001(2) -0.0007(2)
OcoU222 0.0006(2) 0.0038(2)
OcoU332 -0.0001(2) 0.0003(2)
OcoU122 -0.00090(16) 0.00081(15)
OcoU132 -0.00069(18) -0.00101(17)
OcoU232 -0.00049(15) 0.00230(15)
OcmU111 -0.00374(16) 0.00060(16)
OcmU221 0.00136(19) 0.00166(17)
OcmU331 0.00028(17) 0.00054(17)
OcmU121 -0.00003(13) 0.00107(12)
OcmU131 0.00029(13) -0.00035(13)
OcmU231 0.00067(13) -0.00028(12)
OcmU112 0.0010(2) 0.0013(2)
OcmU222 0.0035(2) -0.0006(2)
OcmU332 0.0002(2) -0.0015(2)
OcmU122 0.00295(16) 0.00131(16)
OcmU132 -0.00169(18) 0.00057(18)
OcmU232 -0.00230(16) 0.00194(16)
OdoU111 -0.00061(15) 0.00021(14)
OdoU221 -0.00213(16) 0.00107(16)
OdoU331 -0.00033(15) 0.00008(15)
OdoU121 0.00244(12) -0.00183(12)
OdoU131 -0.00060(12) -0.00084(12)
OdoU231 -0.00020(11) 0.00153(11)
OdoU112 0.0000(2) -0.0024(2)
OdoU222 0.0007(2) -0.00285(19)
OdoU332 0.0006(2) 0.0003(2)
OdoU122 0.00031(15) 0.00224(15)
OdoU132 -0.00042(17) 0.00109(17)
OdoU232 -0.00020(15) -0.00013(15)
OdmU111 -0.00004(15) 0.00285(15)
OdmU221 -0.00192(17) 0.00032(16)
OdmU331 0.00116(17) -0.00027(16)
OdmU121 -0.00044(12) 0.00017(12)
OdmU131 -0.00042(13) -0.00111(12)
OdmU231 -0.00214(12) -0.00012(11)
OdmU112 -0.0001(2) 0.0007(2)
OdmU222 0.0022(2) 0.0011(2)
OdmU332 0.0017(3) -0.0005(2)
OdmU122 0.00041(15) 0.00145(15)
OdmU132 -0.00007(18) -0.00003(17)
OdmU232 -0.00111(16) 0.00067(15)

Volga_Blue_yellow

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An55 Ab42.2 Or2.8 [ Help ]

Structural Formula Sum: Ca0.55 Na0.45 Al1.55 Si2.45 O8 [ Help ]

Formula weight: 271 Da [ Help ]

Compound Source: Zhitomir Province, Ukraine [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1690(2) Å [ Help ]

b: 12.85370(10) Å [ Help ]

c: 14.2096(2) Å [ Help ]

α: 93.6017(7) ° [ Help ]

β: 116.2891(10) ° [ Help ]

γ: 89.8247(14) ° [ Help ]

Volume: 1334.56(4) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.060260 0.054400 -0.214700

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.281 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 10151 [ Help ]

Nb. of observed reflections: 4654 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0334 [ Help ]

wR(obs): 0.0904 [ Help ]

R(all): 0.0698 [ Help ]

wR(all): 0.0978 [ Help ]

S(all): 1.02 [ Help ]

S(obs): 1.45 [ Help ]

Nb. of reflections: 10151 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0470 [ Help ]

Δ/σ(mean): 0.0014 [ Help ]

Δρ(max): 0.71 e_Å-3 [ Help ]

Δρ(min): -0.54 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.2679(2) -0.0124(3) 0.0798(4) Uani 0.0240(6) 8 0.45 d ? ? ?
M1ca Ca 0.2679(2) -0.0124(3) 0.0798(4) Uani 0.0240(6) 8 0.200(9) d ? ? ?
M2ca Ca 0.2704(3) 0.0284(2) 0.04877(16) Uani 0.0226(6) 8 0.350(9) d ? ? ?
T1osi Si 0.49389(4) 0.33579(2) -0.10687(2) Uani 0.00767(10) 8 0.395 d ? ? ?
T1msi Si 0.50301(4) 0.31770(2) 0.11601(2) Uani 0.00770(10) 8 0.6937 d ? ? ?
T2osi Si 0.68535(4) 0.10907(2) 0.15792(2) Uani 0.00753(10) 8 0.7026 d ? ? ?
T2msi Si 0.18102(4) 0.37939(2) 0.17848(2) Uani 0.00761(10) 8 0.6587 d ? ? ?
T1oal Al 0.49389(4) 0.33579(2) -0.10687(2) Uani 0.00767(10) 8 0.605 d ? ? ?
T1mal Al 0.50301(4) 0.31770(2) 0.11601(2) Uani 0.00770(10) 8 0.3063 d ? ? ?
T2oal Al 0.68535(4) 0.10907(2) 0.15792(2) Uani 0.00753(10) 8 0.2974 d ? ? ?
T2mal Al 0.18102(4) 0.37939(2) 0.17848(2) Uani 0.00761(10) 8 0.3413 d ? ? ?
Odm O 0.68947(11) 0.36701(6) 0.21598(6) Uani 0.0163(3) 8 1 d ? ? ?
Oa2 O 0.58028(10) -0.00712(6) 0.13878(6) Uani 0.0108(2) 8 1 d ? ? ?
Odo O 0.30110(10) 0.39275(6) 0.30843(6) Uani 0.0136(3) 8 1 d ? ? ?
Oa1 O 0.49801(11) 0.37179(6) 0.01139(6) Uani 0.0154(3) 8 1 d ? ? ?
Obm O 0.31645(11) 0.35296(6) 0.12292(7) Uani 0.0197(3) 8 1 d ? ? ?
Obo O 0.81176(11) 0.10494(6) 0.09420(6) Uani 0.0143(3) 8 1 d ? ? ?
Ocm O 0.51482(11) 0.18923(6) 0.10723(6) Uani 0.0145(3) 8 1 d ? ? ?
Oco O 0.48674(11) 0.20788(6) -0.13966(6) Uani 0.0137(3) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0093(4) 0.0404(13) 0.0186(9) -0.0020(5) 0.0057(4) -0.0202(8)
M1ca Ca 0.0093(4) 0.0404(13) 0.0186(9) -0.0020(5) 0.0057(4) -0.0202(8)
M2ca Ca 0.0146(6) 0.0282(12) 0.0191(8) 0.0054(6) 0.0037(5) -0.0111(8)
T1osi Si 0.00990(14) 0.00835(14) 0.00568(12) -0.00085(10) 0.00439(10) -0.00045(10)
T1msi Si 0.01046(14) 0.00848(13) 0.00499(12) 0.00334(10) 0.00438(10) -0.00105(10)
T2osi Si 0.00964(14) 0.00509(12) 0.00798(13) 0.00099(10) 0.00425(10) -0.00148(10)
T2msi Si 0.00967(14) 0.00633(13) 0.00746(13) 0.00104(10) 0.00445(10) -0.00017(10)
T1oal Al 0.00990(14) 0.00835(14) 0.00568(12) -0.00085(10) 0.00439(10) -0.00045(10)
T1mal Al 0.01046(14) 0.00848(13) 0.00499(12) 0.00334(10) 0.00438(10) -0.00105(10)
T2oal Al 0.00964(14) 0.00509(12) 0.00798(13) 0.00099(10) 0.00425(10) -0.00148(10)
T2mal Al 0.00967(14) 0.00633(13) 0.00746(13) 0.00104(10) 0.00445(10) -0.00017(10)
Odm O 0.0166(4) 0.0128(4) 0.0125(3) 0.0018(3) 0.0008(3) -0.0037(3)
Oa2 O 0.0144(4) 0.0087(3) 0.0093(3) 0.0006(3) 0.0053(3) -0.0001(3)
Odo O 0.0150(4) 0.0118(4) 0.0097(3) 0.0002(3) 0.0017(3) 0.0000(3)
Oa1 O 0.0238(4) 0.0175(4) 0.0081(3) 0.0018(3) 0.0100(3) 0.0015(3)
Obm O 0.0182(4) 0.0164(4) 0.0294(5) 0.0018(3) 0.0156(4) -0.0039(3)
Obo O 0.0165(4) 0.0105(3) 0.0193(4) -0.0009(3) 0.0114(3) -0.0017(3)
Ocm O 0.0156(4) 0.0148(4) 0.0109(3) 0.0053(3) 0.0045(3) -0.0034(3)
Oco O 0.0148(4) 0.0150(4) 0.0117(3) -0.0016(3) 0.0064(3) -0.0004(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.45
M1ca 0.200(9)
M2ca 0.350(9)
T1osi 0.395
T1msi 0.6937
T2osi 0.7026
T2msi 0.6587
T1oal 0.605
T1mal 0.3063
T2oal 0.2974
T2mal 0.3413

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.024(2) 0.048(3)
M1nao2 -0.081(5) 0.035(4)
M1cao1 -0.116(8) 0.002(19)
M1cao2 -0.034(13) 0.000(9)
M2cao1 0.143(9) -0.042(19)
M2cao2 0.119(13) -0.022(10)
T1osio1 0.4201 -0.0093
T1osio2 0.0578 -0.0392
T1msio1 -0.3284 0.1961
T1msio2 -0.0333 0.0839
T2osio1 0.3013 -0.0247
T2osio2 -0.065 0.0116
T2msio1 0.3875 0.0714
T2msio2 -0.0972 -0.035
T1oalo1 -0.4201 0.0093
T1oalo2 -0.0578 0.0392
T1malo1 0.3284 -0.1961
T1malo2 0.0333 -0.0839
T2oalo1 -0.3013 0.0247
T2oalo2 0.065 -0.0116
T2malo1 -0.3875 -0.0714
T2malo2 0.0972 0.035

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.0022(3) 0.0012(4)
M1nay1 0.0041(7) -0.0288(6)
M1naz1 -0.0052(5) 0.0124(6)
M1nax2 -0.0013(3) -0.0031(3)
M1nay2 -0.0064(5) 0.0002(6)
M1naz2 0.0039(4) -0.0003(4)
M1cax1 -0.0022(3) 0.0012(4)
M1cay1 0.0041(7) -0.0288(6)
M1caz1 -0.0052(5) 0.0124(6)
M1cax2 -0.0013(3) -0.0031(3)
M1cay2 -0.0064(5) 0.0002(6)
M1caz2 0.0039(4) -0.0003(4)
M2cax1 -0.00484(19) 0.0012(5)
M2cay1 -0.00267(15) -0.0064(3)
M2caz1 0.00089(17) 0.0012(3)
M2cax2 0.0012(5) -0.0008(3)
M2cay2 0.0042(3) -0.0002(2)
M2caz2 -0.0022(3) -0.00107(19)
T1osix1 -0.00227(6) -0.00650(5)
T1osiy1 0.00177(3) 0.00961(3)
T1osiz1 0.00318(3) 0.00120(3)
T1osix2 0.00018(10) -0.00258(10)
T1osiy2 0.00118(5) 0.00040(5)
T1osiz2 -0.00060(5) -0.00088(5)
T1msix1 -0.00253(5) 0.00677(5)
T1msiy1 -0.00089(3) 0.00892(3)
T1msiz1 0.00280(3) -0.00109(3)
T1msix2 0.00002(10) -0.00200(9)
T1msiy2 0.00008(5) -0.00020(5)
T1msiz2 -0.00040(5) -0.00037(5)
T2osix1 -0.00422(5) 0.00228(5)
T2osiy1 -0.00244(3) 0.00575(3)
T2osiz1 0.00133(3) -0.00171(3)
T2osix2 -0.00097(9) -0.00219(9)
T2osiy2 -0.00011(5) 0.00019(5)
T2osiz2 0.00059(5) -0.00099(5)
T2msix1 -0.00225(5) 0.00481(5)
T2msiy1 0.00236(3) -0.00701(3)
T2msiz1 0.00274(3) -0.00010(3)
T2msix2 -0.00121(10) -0.00227(9)
T2msiy2 -0.00055(5) 0.00030(5)
T2msiz2 0.00021(5) -0.00042(5)
T1oalx1 -0.00227(6) -0.00650(5)
T1oaly1 0.00177(3) 0.00961(3)
T1oalz1 0.00318(3) 0.00120(3)
T1oalx2 0.00018(10) -0.00258(10)
T1oaly2 0.00118(5) 0.00040(5)
T1oalz2 -0.00060(5) -0.00088(5)
T1malx1 -0.00253(5) 0.00677(5)
T1maly1 -0.00089(3) 0.00892(3)
T1malz1 0.00280(3) -0.00109(3)
T1malx2 0.00002(10) -0.00200(9)
T1maly2 0.00008(5) -0.00020(5)
T1malz2 -0.00040(5) -0.00037(5)
T2oalx1 -0.00422(5) 0.00228(5)
T2oaly1 -0.00244(3) 0.00575(3)
T2oalz1 0.00133(3) -0.00171(3)
T2oalx2 -0.00097(9) -0.00219(9)
T2oaly2 -0.00011(5) 0.00019(5)
T2oalz2 0.00059(5) -0.00099(5)
T2malx1 -0.00225(5) 0.00481(5)
T2maly1 0.00236(3) -0.00701(3)
T2malz1 0.00274(3) -0.00010(3)
T2malx2 -0.00121(10) -0.00227(9)
T2maly2 -0.00055(5) 0.00030(5)
T2malz2 0.00021(5) -0.00042(5)
Odmx1 0.00782(13) 0.00166(13)
Odmy1 0.00178(7) 0.00898(7)
Odmz1 0.00141(7) -0.00128(7)
Odmx2 0.0003(2) -0.0017(2)
Odmy2 -0.00041(12) -0.00060(12)
Odmz2 -0.00052(12) -0.00183(12)
Oa2x1 -0.00291(12) -0.00464(12)
Oa2y1 0.00076(7) 0.00826(7)
Oa2z1 0.00002(6) -0.00008(6)
Oa2x2 -0.0030(2) -0.0021(2)
Oa2y2 -0.00035(11) 0.00041(11)
Oa2z2 0.00028(11) -0.00163(12)
Odox1 -0.00830(13) 0.00550(13)
Odoy1 0.00164(7) -0.00980(7)
Odoz1 -0.00097(7) -0.00027(7)
Odox2 -0.0005(2) -0.0043(2)
Odoy2 0.00032(12) 0.00094(12)
Odoz2 0.00123(12) -0.00012(12)
Oa1x1 -0.00976(14) -0.00250(14)
Oa1y1 -0.00114(8) 0.01369(8)
Oa1z1 -0.00160(7) 0.00157(7)
Oa1x2 0.0020(2) -0.0033(2)
Oa1y2 0.00142(13) -0.00079(13)
Oa1z2 -0.00040(12) -0.00032(12)
Obmx1 -0.00146(14) 0.01002(13)
Obmy1 -0.00145(7) -0.00102(7)
Obmz1 0.00980(8) 0.00359(8)
Obmx2 -0.0006(2) 0.0013(2)
Obmy2 0.00141(12) -0.00093(13)
Obmz2 -0.00128(13) 0.00156(13)
Obox1 -0.00667(13) 0.00502(13)
Oboy1 -0.00112(7) -0.00616(7)
Oboz1 0.00408(7) 0.00029(7)
Obox2 0.0009(2) -0.0032(2)
Oboy2 -0.00180(12) 0.00128(12)
Oboz2 0.00040(12) -0.00171(13)
Ocmx1 0.00074(14) 0.01282(13)
Ocmy1 -0.00411(8) 0.01207(8)
Ocmz1 0.00302(7) -0.00552(7)
Ocmx2 -0.0030(2) -0.0025(2)
Ocmy2 -0.00045(12) 0.00046(12)
Ocmz2 -0.00128(12) 0.00001(12)
Ocox1 0.00152(13) -0.01122(13)
Ocoy1 0.00613(8) 0.00981(7)
Ocoz1 0.00469(7) 0.00167(7)
Ocox2 0.0012(2) -0.0025(2)
Ocoy2 0.00230(13) 0.00004(12)
Ocoz2 -0.00025(12) -0.00130(12)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0009(6) -0.0024(6)
M1naU221 0.003(3) -0.0174(15)
M1naU331 -0.0007(15) -0.0113(16)
M1naU121 0.0033(8) -0.0055(8)
M1naU131 -0.0014(6) 0.0017(6)
M1naU231 0.0011(19) 0.0110(11)
M1naU112 0.0017(9) 0.0003(8)
M1naU222 0.017(2) 0.010(2)
M1naU332 -0.0026(15) 0.0028(16)
M1naU122 -0.0054(9) -0.0025(9)
M1naU132 0.0026(8) 0.0006(8)
M1naU232 0.0009(14) -0.0042(17)
M1caU111 -0.0009(6) -0.0024(6)
M1caU221 0.003(3) -0.0174(15)
M1caU331 -0.0007(15) -0.0113(16)
M1caU121 0.0033(8) -0.0055(8)
M1caU131 -0.0014(6) 0.0017(6)
M1caU231 0.0011(19) 0.0110(11)
M1caU112 0.0017(9) 0.0003(8)
M1caU222 0.017(2) 0.010(2)
M1caU332 -0.0026(15) 0.0028(16)
M1caU122 -0.0054(9) -0.0025(9)
M1caU132 0.0026(8) 0.0006(8)
M1caU232 0.0009(14) -0.0042(17)
M2caU111 -0.0013(5) 0.0089(10)
M2caU221 -0.0051(9) 0.035(2)
M2caU331 -0.0053(7) 0.0205(15)
M2caU121 -0.0007(4) 0.0062(9)
M2caU131 0.0009(4) 0.0011(8)
M2caU231 0.0046(6) -0.0171(15)
M2caU112 -0.0100(12) -0.0015(11)
M2caU222 -0.0191(17) -0.0059(13)
M2caU332 -0.0132(12) -0.0084(11)
M2caU122 -0.0002(9) 0.0005(8)
M2caU132 -0.0026(9) -0.0001(8)
M2caU232 0.0072(11) 0.0063(9)
T1osiU111 0.0010(2) 0.0003(2)
T1osiU221 0.00113(19) -0.00060(18)
T1osiU331 -0.00074(17) 0.00028(17)
T1osiU121 -0.00182(15) 0.00038(15)
T1osiU131 0.00047(15) 0.00028(15)
T1osiU231 -0.00096(14) -0.00031(14)
T1osiU112 0.0005(4) -0.0002(4)
T1osiU222 0.0028(3) -0.0006(3)
T1osiU332 0.0009(3) -0.0002(3)
T1osiU122 -0.0010(3) 0.0006(3)
T1osiU132 0.0002(3) 0.0003(3)
T1osiU232 -0.0004(2) 0.0000(3)
T1msiU111 -0.0004(2) 0.00022(19)
T1msiU221 -0.00092(19) 0.00139(17)
T1msiU331 0.00012(16) 0.00050(16)
T1msiU121 -0.00123(15) 0.00014(14)
T1msiU131 0.00029(15) 0.00048(14)
T1msiU231 -0.00040(14) 0.00007(13)
T1msiU112 0.0009(4) 0.0007(4)
T1msiU222 0.0032(3) 0.0002(3)
T1msiU332 -0.0004(3) -0.0006(3)
T1msiU122 0.0015(3) 0.0004(3)
T1msiU132 -0.0002(3) 0.0002(3)
T1msiU232 -0.0005(2) 0.0000(2)
T2osiU111 -0.0003(2) -0.00066(19)
T2osiU221 0.00005(17) 0.00034(16)
T2osiU331 0.00146(17) -0.00037(16)
T2osiU121 -0.00033(14) -0.00051(13)
T2osiU131 0.00011(15) -0.00009(14)
T2osiU231 -0.00107(13) -0.00047(13)
T2osiU112 0.0000(4) 0.0002(4)
T2osiU222 0.0010(3) 0.0005(3)
T2osiU332 0.0010(3) 0.0003(3)
T2osiU122 0.0000(3) 0.0003(3)
T2osiU132 0.0001(3) 0.0003(3)
T2osiU232 -0.0009(2) 0.0001(2)
T2msiU111 0.0000(2) 0.00068(19)
T2msiU221 -0.00094(17) -0.00030(17)
T2msiU331 0.00018(17) 0.00035(16)
T2msiU121 0.00094(14) 0.00017(14)
T2msiU131 -0.00019(15) 0.00029(14)
T2msiU231 -0.00014(13) 0.00041(13)
T2msiU112 0.0002(4) 0.0007(4)
T2msiU222 0.0017(3) -0.0002(3)
T2msiU332 -0.0002(3) -0.0002(3)
T2msiU122 -0.0001(3) 0.0001(3)
T2msiU132 -0.0002(3) 0.0004(3)
T2msiU232 0.0001(2) -0.0002(2)
T1oalU111 0.0010(2) 0.0003(2)
T1oalU221 0.00113(19) -0.00060(18)
T1oalU331 -0.00074(17) 0.00028(17)
T1oalU121 -0.00182(15) 0.00038(15)
T1oalU131 0.00047(15) 0.00028(15)
T1oalU231 -0.00096(14) -0.00031(14)
T1oalU112 0.0005(4) -0.0002(4)
T1oalU222 0.0028(3) -0.0006(3)
T1oalU332 0.0009(3) -0.0002(3)
T1oalU122 -0.0010(3) 0.0006(3)
T1oalU132 0.0002(3) 0.0003(3)
T1oalU232 -0.0004(2) 0.0000(3)
T1malU111 -0.0004(2) 0.00022(19)
T1malU221 -0.00092(19) 0.00139(17)
T1malU331 0.00012(16) 0.00050(16)
T1malU121 -0.00123(15) 0.00014(14)
T1malU131 0.00029(15) 0.00048(14)
T1malU231 -0.00040(14) 0.00007(13)
T1malU112 0.0009(4) 0.0007(4)
T1malU222 0.0032(3) 0.0002(3)
T1malU332 -0.0004(3) -0.0006(3)
T1malU122 0.0015(3) 0.0004(3)
T1malU132 -0.0002(3) 0.0002(3)
T1malU232 -0.0005(2) 0.0000(2)
T2oalU111 -0.0003(2) -0.00066(19)
T2oalU221 0.00005(17) 0.00034(16)
T2oalU331 0.00146(17) -0.00037(16)
T2oalU121 -0.00033(14) -0.00051(13)
T2oalU131 0.00011(15) -0.00009(14)
T2oalU231 -0.00107(13) -0.00047(13)
T2oalU112 0.0000(4) 0.0002(4)
T2oalU222 0.0010(3) 0.0005(3)
T2oalU332 0.0010(3) 0.0003(3)
T2oalU122 0.0000(3) 0.0003(3)
T2oalU132 0.0001(3) 0.0003(3)
T2oalU232 -0.0009(2) 0.0001(2)
T2malU111 0.0000(2) 0.00068(19)
T2malU221 -0.00094(17) -0.00030(17)
T2malU331 0.00018(17) 0.00035(16)
T2malU121 0.00094(14) 0.00017(14)
T2malU131 -0.00019(15) 0.00029(14)
T2malU231 -0.00014(13) 0.00041(13)
T2malU112 0.0002(4) 0.0007(4)
T2malU222 0.0017(3) -0.0002(3)
T2malU332 -0.0002(3) -0.0002(3)
T2malU122 -0.0001(3) 0.0001(3)
T2malU132 -0.0002(3) 0.0004(3)
T2malU232 0.0001(2) -0.0002(2)
OdmU111 -0.0006(6) 0.0033(6)
OdmU221 -0.0015(5) 0.0007(5)
OdmU331 0.0006(5) 0.0003(5)
OdmU121 -0.0012(4) 0.0003(4)
OdmU131 -0.0009(4) -0.0009(4)
OdmU231 -0.0022(4) -0.0008(4)
OdmU112 -0.0008(10) 0.0009(10)
OdmU222 0.0037(8) -0.0002(8)
OdmU332 0.0003(9) -0.0024(9)
OdmU122 -0.0004(7) -0.0002(7)
OdmU132 -0.0010(7) -0.0006(7)
OdmU232 -0.0012(7) 0.0002(7)
Oa2U111 0.0001(5) -0.0023(5)
Oa2U221 -0.0001(4) 0.0004(4)
Oa2U331 0.0002(4) 0.0001(4)
Oa2U121 -0.0021(4) -0.0004(4)
Oa2U131 0.0003(4) -0.0005(4)
Oa2U231 -0.0019(3) -0.0002(3)
Oa2U112 -0.0012(9) -0.0004(10)
Oa2U222 0.0007(8) 0.0009(8)
Oa2U332 0.0003(8) -0.0012(8)
Oa2U122 0.0001(7) 0.0011(7)
Oa2U132 -0.0001(7) -0.0011(7)
Oa2U232 -0.0004(6) 0.0004(6)
OdoU111 -0.0010(5) 0.0007(5)
OdoU221 -0.0020(5) 0.0010(5)
OdoU331 -0.0003(4) 0.0003(4)
OdoU121 0.0023(4) -0.0019(4)
OdoU131 -0.0012(4) -0.0002(4)
OdoU231 -0.0002(4) 0.0011(4)
OdoU112 0.0002(10) -0.0016(10)
OdoU222 0.0026(8) -0.0028(8)
OdoU332 -0.0003(8) 0.0010(8)
OdoU122 -0.0004(7) 0.0010(7)
OdoU132 -0.0013(7) 0.0016(7)
OdoU232 -0.0008(7) -0.0006(6)
Oa1U111 -0.0034(6) 0.0065(6)
Oa1U221 -0.0043(6) 0.0023(5)
Oa1U331 0.0001(4) 0.0003(4)
Oa1U121 -0.0060(5) -0.0005(4)
Oa1U131 -0.0010(4) 0.0018(4)
Oa1U231 -0.0026(4) 0.0003(4)
Oa1U112 0.0016(10) -0.0004(11)
Oa1U222 0.0061(9) 0.0000(8)
Oa1U332 -0.0005(8) 0.0004(8)
Oa1U122 0.0012(7) 0.0011(7)
Oa1U132 -0.0001(7) 0.0008(8)
Oa1U232 0.0011(6) -0.0006(6)
ObmU111 0.0028(6) 0.0036(6)
ObmU221 -0.0025(5) 0.0027(5)
ObmU331 0.0014(6) 0.0088(6)
ObmU121 -0.0003(4) 0.0012(4)
ObmU131 0.0029(5) 0.0069(5)
ObmU231 0.0015(4) 0.0011(4)
ObmU112 0.0002(11) -0.0003(10)
ObmU222 -0.0013(9) -0.0013(9)
ObmU332 0.0008(10) -0.0045(10)
ObmU122 0.0007(8) 0.0016(7)
ObmU132 -0.0002(9) -0.0012(8)
ObmU232 -0.0011(8) 0.0038(7)
OboU111 0.0001(5) 0.0003(5)
OboU221 -0.0016(5) 0.0003(5)
OboU331 0.0027(5) 0.0003(5)
OboU121 0.0032(4) 0.0004(4)
OboU131 0.0014(4) 0.0006(4)
OboU231 0.0009(4) 0.0005(4)
OboU112 -0.0005(10) 0.0010(10)
OboU222 0.0016(8) 0.0004(8)
OboU332 0.0006(9) 0.0032(9)
OboU122 -0.0021(7) 0.0002(7)
OboU132 0.0003(8) 0.0023(8)
OboU232 -0.0021(7) -0.0010(7)
OcmU111 -0.0042(6) 0.0005(5)
OcmU221 0.0023(6) 0.0019(5)
OcmU331 -0.0005(5) 0.0001(4)
OcmU121 0.0000(4) 0.0016(4)
OcmU131 0.0000(4) -0.0006(4)
OcmU231 0.0009(4) 0.0001(4)
OcmU112 0.0023(9) 0.0012(10)
OcmU222 0.0027(8) 0.0022(8)
OcmU332 0.0006(8) -0.0003(8)
OcmU122 0.0024(7) 0.0015(7)
OcmU132 -0.0012(7) 0.0005(7)
OcmU232 -0.0021(6) 0.0012(6)
OcoU111 0.0021(5) 0.0005(5)
OcoU221 0.0032(5) -0.0029(5)
OcoU331 0.0002(5) -0.0001(5)
OcoU121 0.0002(4) 0.0014(4)
OcoU131 0.0018(4) -0.0010(4)
OcoU231 -0.0005(4) -0.0003(4)
OcoU112 0.0002(10) 0.0014(10)
OcoU222 0.0008(8) 0.0008(9)
OcoU332 -0.0008(8) 0.0007(8)
OcoU122 -0.0033(7) 0.0012(7)
OcoU132 -0.0011(7) 0.0007(7)
OcoU232 -0.0017(7) 0.0016(7)

89GM97

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An57 Ab40.5 Or2.5 [ Help ]

Structural Formula Sum: Ca0.57 Na0.43 Al1.57 Si2.43 O8 [ Help ]

Formula weight: 271.3 Da [ Help ]

Compound Source: Duluth, MN, USA [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1742(3) Å [ Help ]

b: 12.8639(2) Å [ Help ]

c: 14.2056(4) Å [ Help ]

α: 93.4852(10) ° [ Help ]

β: 116.1830(12) ° [ Help ]

γ: 90.086(3) ° [ Help ]

Volume: 1337.33(7) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.035690 0.062230 -0.155820

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.291 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 10156 [ Help ]

Nb. of observed reflections: 5174 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0319 [ Help ]

wR(obs): 0.0962 [ Help ]

R(all): 0.0617 [ Help ]

wR(all): 0.1032 [ Help ]

S(all): 1.19 [ Help ]

S(obs): 1.61 [ Help ]

Nb. of reflections: 10156 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0479 [ Help ]

Δ/σ(mean): 0.0050 [ Help ]

Δρ(max): 0.65 e_Å-3 [ Help ]

Δρ(min): -0.51 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26733(17) -0.0126(5) 0.0809(4) Uani 0.0355(8) 8 0.43 d ? ? ?
M1ca Ca 0.26733(17) -0.0126(5) 0.0809(4) Uani 0.0355(8) 8 0.157(7) d ? ? ?
M2ca Ca 0.27168(13) 0.02922(9) 0.04881(11) Uani 0.0235(3) 8 0.413(7) d ? ? ?
T1osi Si 0.49399(3) 0.335834(19) -0.107278(19) Uani 0.01035(9) 8 0.4365 d ? ? ?
T1msi Si 0.50305(3) 0.317133(19) 0.115816(18) Uani 0.01054(9) 8 0.6699 d ? ? ?
T2osi Si 0.68551(3) 0.109170(19) 0.158599(19) Uani 0.01048(9) 8 0.686 d ? ? ?
T2msi Si 0.18175(3) 0.379182(19) 0.178577(18) Uani 0.01021(9) 8 0.6375 d ? ? ?
T1oal Al 0.49399(3) 0.335834(19) -0.107278(19) Uani 0.01035(9) 8 0.5635 d ? ? ?
T1mal Al 0.50305(3) 0.317133(19) 0.115816(18) Uani 0.01054(9) 8 0.3301 d ? ? ?
T2oal Al 0.68551(3) 0.109170(19) 0.158599(19) Uani 0.01048(9) 8 0.314 d ? ? ?
T2mal Al 0.18175(3) 0.379182(19) 0.178577(18) Uani 0.01021(9) 8 0.3625 d ? ? ?
Odm O 0.68986(10) 0.36669(6) 0.21552(6) Uani 0.0229(3) 8 1 d ? ? ?
Oa2 O 0.58097(9) -0.00753(5) 0.13920(5) Uani 0.0152(2) 8 1 d ? ? ?
Odo O 0.30206(9) 0.39265(6) 0.30833(5) Uani 0.0191(2) 8 1 d ? ? ?
Oa1 O 0.49779(10) 0.37116(6) 0.01061(5) Uani 0.0206(3) 8 1 d ? ? ?
Obm O 0.31655(10) 0.35351(6) 0.12216(6) Uani 0.0260(3) 8 1 d ? ? ?
Obo O 0.81245(10) 0.10511(6) 0.09454(6) Uani 0.0200(3) 8 1 d ? ? ?
Ocm O 0.51374(9) 0.18815(6) 0.10740(5) Uani 0.0204(2) 8 1 d ? ? ?
Oco O 0.48633(10) 0.20879(6) -0.14011(5) Uani 0.0196(2) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0099(4) 0.0648(18) 0.0266(11) -0.0066(5) 0.0070(4) -0.0264(12)
M1ca Ca 0.0099(4) 0.0648(18) 0.0266(11) -0.0066(5) 0.0070(4) -0.0264(12)
M2ca Ca 0.0136(3) 0.0299(6) 0.0209(4) 0.0059(3) 0.0030(3) -0.0072(4)
T1osi Si 0.01009(12) 0.01258(13) 0.00826(12) -0.00199(9) 0.00389(9) 0.00139(9)
T1msi Si 0.01065(12) 0.01311(12) 0.00767(11) 0.00368(9) 0.00380(9) 0.00134(9)
T2osi Si 0.00985(12) 0.00943(12) 0.01115(12) 0.00059(9) 0.00370(9) 0.00079(9)
T2msi Si 0.00964(12) 0.01011(12) 0.01037(12) 0.00082(9) 0.00376(9) 0.00222(9)
T1oal Al 0.01009(12) 0.01258(13) 0.00826(12) -0.00199(9) 0.00389(9) 0.00139(9)
T1mal Al 0.01065(12) 0.01311(12) 0.00767(11) 0.00368(9) 0.00380(9) 0.00134(9)
T2oal Al 0.00985(12) 0.00943(12) 0.01115(12) 0.00059(9) 0.00370(9) 0.00079(9)
T2mal Al 0.00964(12) 0.01011(12) 0.01037(12) 0.00082(9) 0.00376(9) 0.00222(9)
Odm O 0.0199(4) 0.0228(4) 0.0160(3) 0.0014(3) -0.0006(3) -0.0019(3)
Oa2 O 0.0148(3) 0.0128(3) 0.0161(3) 0.0003(2) 0.0049(2) 0.0033(2)
Odo O 0.0185(3) 0.0199(3) 0.0128(3) 0.0006(3) 0.0012(3) 0.0026(2)
Oa1 O 0.0274(4) 0.0257(4) 0.0118(3) 0.0023(3) 0.0112(3) 0.0043(3)
Obm O 0.0208(4) 0.0266(4) 0.0361(4) 0.0028(3) 0.0180(3) -0.0010(3)
Obo O 0.0191(3) 0.0189(3) 0.0254(4) -0.0027(3) 0.0132(3) -0.0003(3)
Ocm O 0.0187(3) 0.0197(3) 0.0181(3) 0.0066(3) 0.0040(3) -0.0007(3)
Oco O 0.0191(3) 0.0197(3) 0.0201(3) -0.0033(3) 0.0087(3) 0.0014(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.43
M1ca 0.157(7)
M2ca 0.413(7)
T1osi 0.4365
T1msi 0.6699
T2osi 0.686
T2msi 0.6375
T1oal 0.5635
T1mal 0.3301
T2oal 0.314
T2mal 0.3625

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.0395(18) 0.044(2)
M1nao2 -0.062(3) 0.014(3)
M1cao1 -0.062(7) 0.045(13)
M1cao2 0.048(9) 0.005(8)
M2cao1 0.105(7) -0.084(13)
M2cao2 0.016(9) -0.017(8)
T1osio1 0.3954 0.0072
T1osio2 0.0243 -0.0144
T1msio1 -0.3344 0.1271
T1msio2 -0.0325 0.0407
T2osio1 0.2944 -0.0061
T2osio2 -0.0481 0.0041
T2msio1 0.3592 0.0383
T2msio2 -0.0638 -0.0135
T1oalo1 -0.3954 -0.0072
T1oalo2 -0.0243 0.0144
T1malo1 0.3344 -0.1271
T1malo2 0.0325 -0.0407
T2oalo1 -0.2944 0.0061
T2oalo2 0.0481 -0.0041
T2malo1 -0.3592 -0.0383
T2malo2 0.0638 0.0135

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.00169(18) 0.0021(3)
M1nay1 0.0060(6) -0.0194(9)
M1naz1 -0.0051(4) 0.0069(6)
M1nax2 -0.0014(2) -0.0036(2)
M1nay2 0.0007(6) -0.0007(5)
M1naz2 -0.0004(4) -0.0005(4)
M1cax1 -0.00169(18) 0.0021(3)
M1cay1 0.0060(6) -0.0194(9)
M1caz1 -0.0051(4) 0.0069(6)
M1cax2 -0.0014(2) -0.0036(2)
M1cay2 0.0007(6) -0.0007(5)
M1caz2 -0.0004(4) -0.0005(4)
M2cax1 -0.00383(13) 0.0007(2)
M2cay1 -0.00195(9) -0.00308(16)
M2caz1 0.00033(12) -0.0007(2)
M2cax2 0.0008(2) -0.0028(2)
M2cay2 0.00254(16) 0.00079(16)
M2caz2 -0.00241(19) -0.00074(17)
T1osix1 -0.00213(4) -0.00450(4)
T1osiy1 0.00190(2) 0.00678(2)
T1osiz1 0.00312(2) 0.00070(2)
T1osix2 0.00033(5) -0.00358(6)
T1osiy2 0.00092(4) 0.00046(4)
T1osiz2 -0.00047(4) -0.00077(4)
T1msix1 -0.00253(4) 0.00465(4)
T1msiy1 -0.00106(2) 0.00621(2)
T1msiz1 0.00264(2) -0.00076(2)
T1msix2 -0.00015(6) -0.00321(6)
T1msiy2 0.00011(4) 0.00008(4)
T1msiz2 -0.00028(4) -0.00051(4)
T2osix1 -0.00403(4) 0.00168(4)
T2osiy1 -0.00246(2) 0.00413(2)
T2osiz1 0.00089(2) -0.00130(2)
T2osix2 -0.00087(5) -0.00325(5)
T2osiy2 -0.00003(4) 0.00037(4)
T2osiz2 0.00027(4) -0.00076(4)
T2msix1 -0.00278(4) 0.00305(4)
T2msiy1 0.00244(2) -0.00494(2)
T2msiz1 0.00226(2) 0.00010(2)
T2msix2 -0.00104(5) -0.00320(5)
T2msiy2 -0.00027(4) 0.00040(4)
T2msiz2 0.00021(4) -0.00049(4)
T1oalx1 -0.00213(4) -0.00450(4)
T1oaly1 0.00190(2) 0.00678(2)
T1oalz1 0.00312(2) 0.00070(2)
T1oalx2 0.00033(5) -0.00358(6)
T1oaly2 0.00092(4) 0.00046(4)
T1oalz2 -0.00047(4) -0.00077(4)
T1malx1 -0.00253(4) 0.00465(4)
T1maly1 -0.00106(2) 0.00621(2)
T1malz1 0.00264(2) -0.00076(2)
T1malx2 -0.00015(6) -0.00321(6)
T1maly2 0.00011(4) 0.00008(4)
T1malz2 -0.00028(4) -0.00051(4)
T2oalx1 -0.00403(4) 0.00168(4)
T2oaly1 -0.00246(2) 0.00413(2)
T2oalz1 0.00089(2) -0.00130(2)
T2oalx2 -0.00087(5) -0.00325(5)
T2oaly2 -0.00003(4) 0.00037(4)
T2oalz2 0.00027(4) -0.00076(4)
T2malx1 -0.00278(4) 0.00305(4)
T2maly1 0.00244(2) -0.00494(2)
T2malz1 0.00226(2) 0.00010(2)
T2malx2 -0.00104(5) -0.00320(5)
T2maly2 -0.00027(4) 0.00040(4)
T2malz2 0.00021(4) -0.00049(4)
Odmx1 0.00650(10) 0.00136(10)
Odmy1 0.00197(6) 0.00653(6)
Odmz1 0.00200(5) -0.00108(5)
Odmx2 0.00042(13) -0.00307(13)
Odmy2 -0.00044(9) -0.00027(9)
Odmz2 -0.00039(9) -0.00110(8)
Oa2x1 -0.00214(9) -0.00261(9)
Oa2y1 0.00044(5) 0.00587(5)
Oa2z1 -0.00018(5) -0.00001(5)
Oa2x2 -0.00242(12) -0.00320(12)
Oa2y2 -0.00021(8) 0.00044(8)
Oa2z2 0.00022(8) -0.00121(8)
Odox1 -0.00725(9) 0.00319(9)
Odoy1 0.00158(5) -0.00693(6)
Odoz1 -0.00128(5) 0.00008(5)
Odox2 -0.00063(13) -0.00427(13)
Odoy2 0.00052(8) 0.00079(8)
Odoz2 0.00102(8) -0.00030(8)
Oa1x1 -0.00773(10) -0.00169(10)
Oa1y1 -0.00086(6) 0.00954(6)
Oa1z1 -0.00149(5) 0.00082(5)
Oa1x2 0.00117(14) -0.00378(13)
Oa1y2 0.00116(9) -0.00014(9)
Oa1z2 -0.00027(9) -0.00054(8)
Obmx1 -0.00329(10) 0.00657(10)
Obmy1 -0.00093(6) -0.00085(6)
Obmz1 0.00755(6) 0.00245(6)
Obmx2 -0.00060(13) -0.00184(13)
Obmy2 0.00101(9) -0.00023(9)
Obmz2 -0.00048(9) 0.00050(9)
Obox1 -0.00725(9) 0.00333(10)
Oboy1 -0.00073(5) -0.00428(6)
Oboz1 0.00283(5) 0.00005(5)
Obox2 -0.00013(13) -0.00388(13)
Oboy2 -0.00155(8) 0.00087(8)
Oboz2 -0.00019(9) -0.00107(9)
Ocmx1 0.00013(10) 0.00939(10)
Ocmy1 -0.00445(6) 0.00829(6)
Ocmz1 0.00312(5) -0.00369(5)
Ocmx2 -0.00225(13) -0.00373(13)
Ocmy2 -0.00030(8) 0.00070(8)
Ocmz2 -0.00106(8) -0.00035(9)
Ocox1 0.00100(9) -0.00745(10)
Ocoy1 0.00587(6) 0.00692(6)
Ocoz1 0.00481(5) 0.00108(5)
Ocox2 0.00090(13) -0.00326(13)
Ocoy2 0.00169(9) 0.00020(8)
Ocoz2 -0.00042(8) -0.00084(9)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0015(4) -0.0006(5)
M1naU221 0.011(2) -0.020(3)
M1naU331 0.0018(13) -0.0055(18)
M1naU121 0.0020(6) -0.0032(8)
M1naU131 -0.0015(5) 0.0012(6)
M1naU231 -0.0041(15) 0.0089(19)
M1naU112 -0.0007(6) 0.0019(6)
M1naU222 0.020(3) 0.008(2)
M1naU332 0.0010(16) 0.0031(16)
M1naU122 -0.0028(8) -0.0020(8)
M1naU132 0.0005(7) 0.0010(6)
M1naU232 -0.0055(17) -0.0030(16)
M1caU111 -0.0015(4) -0.0006(5)
M1caU221 0.011(2) -0.020(3)
M1caU331 0.0018(13) -0.0055(18)
M1caU121 0.0020(6) -0.0032(8)
M1caU131 -0.0015(5) 0.0012(6)
M1caU231 -0.0041(15) 0.0089(19)
M1caU112 -0.0007(6) 0.0019(6)
M1caU222 0.020(3) 0.008(2)
M1caU332 0.0010(16) 0.0031(16)
M1caU122 -0.0028(8) -0.0020(8)
M1caU132 0.0005(7) 0.0010(6)
M1caU232 -0.0055(17) -0.0030(16)
M2caU111 -0.0020(3) 0.0045(4)
M2caU221 -0.0048(6) 0.0159(9)
M2caU331 -0.0044(5) 0.0071(7)
M2caU121 -0.0008(3) 0.0034(4)
M2caU131 -0.0001(3) 0.0002(4)
M2caU231 0.0026(3) -0.0048(5)
M2caU112 -0.0055(5) -0.0022(5)
M2caU222 -0.0145(10) -0.0036(10)
M2caU332 -0.0122(8) -0.0031(8)
M2caU122 -0.0018(5) -0.0005(5)
M2caU132 -0.0006(5) 0.0002(5)
M2caU232 0.0050(6) 0.0026(6)
T1osiU111 0.00068(14) 0.00047(14)
T1osiU221 0.00158(14) -0.00062(15)
T1osiU331 -0.00048(13) 0.00023(13)
T1osiU121 -0.00079(11) 0.00028(11)
T1osiU131 0.00011(11) 0.00011(11)
T1osiU231 -0.00018(11) 0.00005(11)
T1osiU112 -0.0004(2) -0.0002(2)
T1osiU222 0.0004(3) -0.0008(3)
T1osiU332 -0.0005(3) -0.0004(3)
T1osiU122 -0.00067(18) 0.00041(18)
T1osiU132 -0.00018(18) 0.00035(18)
T1osiU232 -0.0004(2) 0.0000(2)
T1msiU111 -0.00001(14) 0.00033(14)
T1msiU221 -0.00059(14) 0.00127(14)
T1msiU331 0.00004(12) 0.00018(12)
T1msiU121 -0.00053(11) 0.00025(11)
T1msiU131 0.00031(11) 0.00036(11)
T1msiU231 -0.00010(11) 0.00016(10)
T1msiU112 0.0001(2) 0.0004(2)
T1msiU222 0.0006(3) 0.0002(3)
T1msiU332 -0.0005(2) -0.0002(3)
T1msiU122 0.00021(18) 0.00054(18)
T1msiU132 0.00006(18) -0.00021(18)
T1msiU232 -0.00038(19) -0.0001(2)
T2osiU111 -0.00001(14) -0.00047(13)
T2osiU221 -0.00016(13) 0.00029(13)
T2osiU331 0.00081(13) -0.00027(12)
T2osiU121 -0.00001(11) -0.00017(11)
T2osiU131 0.00012(11) -0.00006(11)
T2osiU231 -0.00076(10) -0.00034(10)
T2osiU112 -0.0005(2) 0.0003(2)
T2osiU222 -0.0004(2) 0.0001(2)
T2osiU332 0.0001(3) -0.0003(3)
T2osiU122 -0.00053(18) 0.00011(18)
T2osiU132 -0.00013(18) 0.00005(18)
T2osiU232 -0.00065(19) -0.00019(20)
T2msiU111 0.00051(14) 0.00053(13)
T2msiU221 -0.00058(13) -0.00047(13)
T2msiU331 0.00048(13) 0.00000(12)
T2msiU121 0.00040(11) -0.00002(11)
T2msiU131 -0.00002(11) 0.00020(11)
T2msiU231 -0.00012(10) 0.00020(10)
T2msiU112 -0.0005(2) 0.0003(2)
T2msiU222 0.0000(2) 0.0002(2)
T2msiU332 -0.0001(3) 0.0000(3)
T2msiU122 -0.00032(18) -0.00019(18)
T2msiU132 0.00010(18) 0.00011(18)
T2msiU232 -0.00001(19) -0.00011(19)
T1oalU111 0.00068(14) 0.00047(14)
T1oalU221 0.00158(14) -0.00062(15)
T1oalU331 -0.00048(13) 0.00023(13)
T1oalU121 -0.00079(11) 0.00028(11)
T1oalU131 0.00011(11) 0.00011(11)
T1oalU231 -0.00018(11) 0.00005(11)
T1oalU112 -0.0004(2) -0.0002(2)
T1oalU222 0.0004(3) -0.0008(3)
T1oalU332 -0.0005(3) -0.0004(3)
T1oalU122 -0.00067(18) 0.00041(18)
T1oalU132 -0.00018(18) 0.00035(18)
T1oalU232 -0.0004(2) 0.0000(2)
T1malU111 -0.00001(14) 0.00033(14)
T1malU221 -0.00059(14) 0.00127(14)
T1malU331 0.00004(12) 0.00018(12)
T1malU121 -0.00053(11) 0.00025(11)
T1malU131 0.00031(11) 0.00036(11)
T1malU231 -0.00010(11) 0.00016(10)
T1malU112 0.0001(2) 0.0004(2)
T1malU222 0.0006(3) 0.0002(3)
T1malU332 -0.0005(2) -0.0002(3)
T1malU122 0.00021(18) 0.00054(18)
T1malU132 0.00006(18) -0.00021(18)
T1malU232 -0.00038(19) -0.0001(2)
T2oalU111 -0.00001(14) -0.00047(13)
T2oalU221 -0.00016(13) 0.00029(13)
T2oalU331 0.00081(13) -0.00027(12)
T2oalU121 -0.00001(11) -0.00017(11)
T2oalU131 0.00012(11) -0.00006(11)
T2oalU231 -0.00076(10) -0.00034(10)
T2oalU112 -0.0005(2) 0.0003(2)
T2oalU222 -0.0004(2) 0.0001(2)
T2oalU332 0.0001(3) -0.0003(3)
T2oalU122 -0.00053(18) 0.00011(18)
T2oalU132 -0.00013(18) 0.00005(18)
T2oalU232 -0.00065(19) -0.00019(20)
T2malU111 0.00051(14) 0.00053(13)
T2malU221 -0.00058(13) -0.00047(13)
T2malU331 0.00048(13) 0.00000(12)
T2malU121 0.00040(11) -0.00002(11)
T2malU131 -0.00002(11) 0.00020(11)
T2malU231 -0.00012(10) 0.00020(10)
T2malU112 -0.0005(2) 0.0003(2)
T2malU222 0.0000(2) 0.0002(2)
T2malU332 -0.0001(3) 0.0000(3)
T2malU122 -0.00032(18) -0.00019(18)
T2malU132 0.00010(18) 0.00011(18)
T2malU232 -0.00001(19) -0.00011(19)
OdmU111 -0.0010(4) 0.0022(4)
OdmU221 -0.0025(4) 0.0009(4)
OdmU331 0.0000(4) 0.0005(4)
OdmU121 -0.0007(3) 0.0004(3)
OdmU131 0.0003(3) -0.0011(3)
OdmU231 -0.0010(3) -0.0013(3)
OdmU112 -0.0010(6) 0.0007(6)
OdmU222 0.0005(7) 0.0000(7)
OdmU332 0.0005(7) -0.0021(7)
OdmU122 0.0004(5) -0.0004(5)
OdmU132 -0.0002(5) 0.0013(5)
OdmU232 -0.0007(5) 0.0004(5)
Oa2U111 -0.0003(4) -0.0023(4)
Oa2U221 -0.0004(3) 0.0016(4)
Oa2U331 0.0002(3) 0.0000(3)
Oa2U121 -0.0020(3) -0.0002(3)
Oa2U131 0.0000(3) -0.0004(3)
Oa2U231 -0.0019(3) 0.0003(3)
Oa2U112 -0.0016(5) 0.0012(5)
Oa2U222 -0.0012(6) -0.0002(6)
Oa2U332 -0.0007(7) -0.0010(7)
Oa2U122 0.0004(4) 0.0001(5)
Oa2U132 -0.0001(5) -0.0002(5)
Oa2U232 0.0002(5) 0.0007(5)
OdoU111 0.0001(4) 0.0008(4)
OdoU221 -0.0026(4) 0.0015(4)
OdoU331 0.0002(3) -0.0003(3)
OdoU121 0.0012(3) -0.0015(3)
OdoU131 -0.0010(3) 0.0005(3)
OdoU231 -0.0005(3) 0.0007(3)
OdoU112 -0.0013(5) -0.0015(6)
OdoU222 0.0005(7) -0.0016(7)
OdoU332 -0.0013(7) 0.0010(7)
OdoU122 -0.0004(5) 0.0005(5)
OdoU132 -0.0010(5) 0.0006(5)
OdoU232 0.0007(5) 0.0001(5)
Oa1U111 -0.0019(4) 0.0043(4)
Oa1U221 -0.0026(4) 0.0014(4)
Oa1U331 -0.0003(3) 0.0013(3)
Oa1U121 -0.0038(3) 0.0002(3)
Oa1U131 -0.0008(3) 0.0016(3)
Oa1U231 -0.0022(3) 0.0007(3)
Oa1U112 -0.0013(6) -0.0007(6)
Oa1U222 0.0004(7) 0.0003(7)
Oa1U332 -0.0010(7) 0.0009(7)
Oa1U122 -0.0003(5) 0.0008(5)
Oa1U132 -0.0002(5) -0.0004(5)
Oa1U232 0.0007(5) -0.0002(5)
ObmU111 0.0032(4) 0.0026(4)
ObmU221 -0.0015(4) 0.0034(4)
ObmU331 0.0030(5) 0.0067(5)
ObmU121 -0.0008(3) 0.0004(3)
ObmU131 0.0028(4) 0.0053(4)
ObmU231 -0.0001(4) 0.0005(4)
ObmU112 -0.0006(6) 0.0008(6)
ObmU222 -0.0020(8) -0.0012(7)
ObmU332 0.0010(8) -0.0010(8)
ObmU122 -0.0006(5) 0.0004(5)
ObmU132 0.0001(6) 0.0007(6)
ObmU232 -0.0007(6) 0.0021(6)
OboU111 0.0004(4) 0.0002(4)
OboU221 -0.0012(4) -0.0005(4)
OboU331 0.0019(4) 0.0001(4)
OboU121 0.0026(3) -0.0002(3)
OboU131 0.0010(3) 0.0008(3)
OboU231 0.0000(3) 0.0002(3)
OboU112 -0.0017(6) 0.0000(6)
OboU222 -0.0011(7) -0.0006(7)
OboU332 0.0012(7) 0.0024(7)
OboU122 -0.0013(5) -0.0007(5)
OboU132 0.0006(5) 0.0009(5)
OboU232 -0.0019(6) -0.0009(6)
OcmU111 -0.0035(4) 0.0022(4)
OcmU221 0.0016(4) 0.0027(4)
OcmU331 -0.0010(4) -0.0008(4)
OcmU121 0.0003(3) 0.0024(3)
OcmU131 -0.0002(3) -0.0009(3)
OcmU231 0.0011(3) 0.0004(3)
OcmU112 0.0000(5) 0.0006(6)
OcmU222 0.0001(7) 0.0015(7)
OcmU332 -0.0008(7) 0.0004(7)
OcmU122 0.0005(5) 0.0020(5)
OcmU132 -0.0012(5) -0.0002(5)
OcmU232 -0.0014(5) 0.0007(5)
OcoU111 0.0023(4) 0.0004(4)
OcoU221 0.0010(4) -0.0022(4)
OcoU331 0.0006(4) -0.0006(4)
OcoU121 0.0005(3) 0.0009(3)
OcoU131 0.0017(3) -0.0016(3)
OcoU231 -0.0004(3) -0.0001(3)
OcoU112 -0.0010(6) 0.0005(6)
OcoU222 -0.0029(7) 0.0003(7)
OcoU332 -0.0002(7) 0.0014(7)
OcoU122 -0.0016(5) 0.0028(5)
OcoU132 -0.0010(5) 0.0010(5)
OcoU232 -0.0021(5) 0.0015(5)

Volga_Blue_colorless

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An59 Ab39 Or2 [ Help ]

Structural Formula Sum: Ca0.59 Na0.41 Al1.59 Si2.41 O8 [ Help ]

Formula weight: 271.7 Da [ Help ]

Compound Source: Zhitomir Province, Ukraine [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.17290(10) Å [ Help ]

b: 12.85900(10) Å [ Help ]

c: 14.2110(2) Å [ Help ]

α: 93.5722(5) ° [ Help ]

β: 116.2323(7) ° [ Help ]

γ: 89.9327(13) ° [ Help ]

Volume: 1336.51(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.052470 0.058830 -0.194380

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.305 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 18772 [ Help ]

Nb. of observed reflections: 5597 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0327 [ Help ]

wR(obs): 0.0769 [ Help ]

R(all): 0.1090 [ Help ]

wR(all): 0.0817 [ Help ]

S(all): 0.94 [ Help ]

S(obs): 1.68 [ Help ]

Nb. of reflections: 18772 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0353 [ Help ]

Δ/σ(mean): 0.0028 [ Help ]

Δρ(max): 0.92 e_Å-3 [ Help ]

Δρ(min): -0.61 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26845(18) -0.0119(3) 0.0805(3) Uani 0.0247(5) 8 0.41 d ? ? ?
M1ca Ca 0.26845(18) -0.0119(3) 0.0805(3) Uani 0.0247(5) 8 0.227(7) d ? ? ?
M2ca Ca 0.26969(20) 0.02931(13) 0.04771(11) Uani 0.0200(4) 8 0.363(7) d ? ? ?
T1osi Si 0.49400(3) 0.336104(17) -0.107020(17) Uani 0.00866(7) 8 0.4016 d ? ? ?
T1msi Si 0.50306(3) 0.317647(16) 0.115992(16) Uani 0.00881(7) 8 0.6775 d ? ? ?
T2osi Si 0.68488(3) 0.109018(15) 0.157879(16) Uani 0.00879(7) 8 0.6861 d ? ? ?
T2msi Si 0.18091(3) 0.379319(16) 0.178573(16) Uani 0.00871(7) 8 0.6447 d ? ? ?
T1oal Al 0.49400(3) 0.336104(17) -0.107020(17) Uani 0.00866(7) 8 0.5984 d ? ? ?
T1mal Al 0.50306(3) 0.317647(16) 0.115992(16) Uani 0.00881(7) 8 0.3225 d ? ? ?
T2oal Al 0.68488(3) 0.109018(15) 0.157879(16) Uani 0.00879(7) 8 0.3138 d ? ? ?
T2mal Al 0.18091(3) 0.379319(16) 0.178573(16) Uani 0.00871(7) 8 0.3553 d ? ? ?
Odm O 0.68999(8) 0.36700(4) 0.21576(4) Uani 0.0172(2) 8 1 d ? ? ?
Oa2 O 0.57937(7) -0.00726(4) 0.13872(4) Uani 0.01113(18) 8 1 d ? ? ?
Odo O 0.30144(7) 0.39313(4) 0.30897(4) Uani 0.01447(19) 8 1 d ? ? ?
Oa1 O 0.49827(8) 0.37240(4) 0.01135(4) Uani 0.0159(2) 8 1 d ? ? ?
Obm O 0.31617(8) 0.35321(4) 0.12291(5) Uani 0.0205(2) 8 1 d ? ? ?
Obo O 0.81127(8) 0.10434(4) 0.09375(4) Uani 0.0154(2) 8 1 d ? ? ?
Ocm O 0.51394(8) 0.18893(4) 0.10663(4) Uani 0.0149(2) 8 1 d ? ? ?
Oco O 0.48663(8) 0.20841(4) -0.13992(4) Uani 0.0140(2) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0084(3) 0.0405(10) 0.0200(8) -0.0020(4) 0.0041(3) -0.0185(6)
M1ca Ca 0.0084(3) 0.0405(10) 0.0200(8) -0.0020(4) 0.0041(3) -0.0185(6)
M2ca Ca 0.0122(5) 0.0256(8) 0.0176(6) 0.0043(4) 0.0034(4) -0.0069(5)
T1osi Si 0.00888(10) 0.00984(10) 0.00684(10) -0.00120(7) 0.00302(8) 0.00109(7)
T1msi Si 0.00958(10) 0.00977(9) 0.00646(9) 0.00326(7) 0.00298(8) 0.00054(7)
T2osi Si 0.00866(10) 0.00710(9) 0.00963(10) 0.00095(7) 0.00320(8) 0.00018(7)
T2msi Si 0.00874(10) 0.00766(9) 0.00899(10) 0.00084(7) 0.00311(8) 0.00157(7)
T1oal Al 0.00888(10) 0.00984(10) 0.00684(10) -0.00120(7) 0.00302(8) 0.00109(7)
T1mal Al 0.00958(10) 0.00977(9) 0.00646(9) 0.00326(7) 0.00298(8) 0.00054(7)
T2oal Al 0.00866(10) 0.00710(9) 0.00963(10) 0.00095(7) 0.00320(8) 0.00018(7)
T2mal Al 0.00874(10) 0.00766(9) 0.00899(10) 0.00084(7) 0.00311(8) 0.00157(7)
Odm O 0.0144(3) 0.0146(3) 0.0128(3) 0.0016(2) -0.0023(2) -0.0027(2)
Oa2 O 0.0125(3) 0.0098(2) 0.0099(2) 0.00091(18) 0.0038(2) 0.00150(18)
Odo O 0.0140(3) 0.0136(3) 0.0098(2) -0.0001(2) -0.0003(2) 0.0013(2)
Oa1 O 0.0221(3) 0.0182(3) 0.0090(3) 0.0010(2) 0.0082(2) 0.0023(2)
Obm O 0.0162(3) 0.0174(3) 0.0315(4) 0.0012(2) 0.0143(3) -0.0028(2)
Obo O 0.0150(3) 0.0120(3) 0.0216(3) -0.0016(2) 0.0106(2) -0.0007(2)
Ocm O 0.0145(3) 0.0150(3) 0.0109(3) 0.0047(2) 0.0022(2) -0.0021(2)
Oco O 0.0139(3) 0.0147(3) 0.0126(3) -0.0021(2) 0.0051(2) 0.0011(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.41
M1ca 0.227(7)
M2ca 0.363(7)
T1osi 0.4016
T1msi 0.6775
T2osi 0.6861
T2msi 0.6447
T1oal 0.5984
T1mal 0.3225
T2oal 0.3139
T2mal 0.3553

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.0426(19) 0.058(2)
M1nao2 -0.072(3) 0.043(4)
M1cao1 -0.128(5) 0.021(13)
M1cao2 -0.049(9) -0.003(6)
M2cao1 0.174(6) -0.070(13)
M2cao2 0.125(9) -0.027(7)
T1osio1 0.4438 -0.0092
T1osio2 0.062 -0.039
T1msio1 -0.3562 0.1953
T1msio2 -0.0436 0.0904
T2osio1 0.3287 -0.0264
T2osio2 -0.0702 0.0099
T2msio1 0.4104 0.0614
T2msio2 -0.1104 -0.0278
T1oalo1 -0.4438 0.0092
T1oalo2 -0.062 0.039
T1malo1 0.3562 -0.1953
T1malo2 0.0436 -0.0904
T2oalo1 -0.3287 0.0264
T2oalo2 0.0702 -0.0099
T2malo1 -0.4104 -0.0614
T2malo2 0.1104 0.0278

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.0018(2) 0.0004(3)
M1nay1 0.0042(5) -0.0294(5)
M1naz1 -0.0048(3) 0.0118(5)
M1nax2 -0.0023(2) -0.0038(2)
M1nay2 -0.0057(4) -0.0002(4)
M1naz2 0.0034(3) -0.0006(3)
M1cax1 -0.0018(2) 0.0004(3)
M1cay1 0.0042(5) -0.0294(5)
M1caz1 -0.0048(3) 0.0118(5)
M1cax2 -0.0023(2) -0.0038(2)
M1cay2 -0.0057(4) -0.0002(4)
M1caz2 0.0034(3) -0.0006(3)
M2cax1 -0.00521(14) 0.0022(3)
M2cay1 -0.00336(9) -0.0051(2)
M2caz1 0.00120(12) 0.0003(2)
M2cax2 0.0023(3) -0.0017(3)
M2cay2 0.0038(2) -0.00056(17)
M2caz2 -0.0019(2) -0.00092(16)
T1osix1 -0.00237(5) -0.00674(5)
T1osiy1 0.00205(3) 0.01002(2)
T1osiz1 0.00352(3) 0.00116(3)
T1osix2 0.00021(9) -0.00321(8)
T1osiy2 0.00128(4) 0.00043(5)
T1osiz2 -0.00065(5) -0.00100(5)
T1msix1 -0.00284(4) 0.00713(5)
T1msiy1 -0.00103(2) 0.00926(2)
T1msiz1 0.00298(2) -0.00112(2)
T1msix2 -0.00007(9) -0.00239(8)
T1msiy2 0.00014(5) -0.00022(4)
T1msiz2 -0.00052(5) -0.00052(5)
T2osix1 -0.00447(4) 0.00244(4)
T2osiy1 -0.00273(2) 0.00607(2)
T2osiz1 0.00156(2) -0.00175(2)
T2osix2 -0.00106(8) -0.00250(8)
T2osiy2 -0.00013(4) 0.00016(4)
T2osiz2 0.00060(5) -0.00106(5)
T2msix1 -0.00254(4) 0.00493(4)
T2msiy1 0.00264(2) -0.00733(2)
T2msiz1 0.00316(2) -0.00006(3)
T2msix2 -0.00140(8) -0.00262(8)
T2msiy2 -0.00054(4) 0.00036(4)
T2msiz2 0.00021(5) -0.00045(5)
T1oalx1 -0.00237(5) -0.00674(5)
T1oaly1 0.00205(3) 0.01002(2)
T1oalz1 0.00352(3) 0.00116(3)
T1oalx2 0.00021(9) -0.00321(8)
T1oaly2 0.00128(4) 0.00043(5)
T1oalz2 -0.00065(5) -0.00100(5)
T1malx1 -0.00284(4) 0.00713(5)
T1maly1 -0.00103(2) 0.00926(2)
T1malz1 0.00298(2) -0.00112(2)
T1malx2 -0.00007(9) -0.00239(8)
T1maly2 0.00014(5) -0.00022(4)
T1malz2 -0.00052(5) -0.00052(5)
T2oalx1 -0.00447(4) 0.00244(4)
T2oaly1 -0.00273(2) 0.00607(2)
T2oalz1 0.00156(2) -0.00175(2)
T2oalx2 -0.00106(8) -0.00250(8)
T2oaly2 -0.00013(4) 0.00016(4)
T2oalz2 0.00060(5) -0.00106(5)
T2malx1 -0.00254(4) 0.00493(4)
T2maly1 0.00264(2) -0.00733(2)
T2malz1 0.00316(2) -0.00006(3)
T2malx2 -0.00140(8) -0.00262(8)
T2maly2 -0.00054(4) 0.00036(4)
T2malz2 0.00021(5) -0.00045(5)
Odmx1 0.00861(10) 0.00188(10)
Odmy1 0.00213(6) 0.00953(5)
Odmz1 0.00142(6) -0.00131(6)
Odmx2 0.00031(19) -0.00221(19)
Odmy2 -0.00063(10) -0.00066(10)
Odmz2 -0.00077(11) -0.00181(11)
Oa2x1 -0.00316(10) -0.00442(10)
Oa2y1 0.00079(5) 0.00875(5)
Oa2z1 -0.00012(5) 0.00001(5)
Oa2x2 -0.00356(18) -0.00264(18)
Oa2y2 -0.00027(10) 0.00055(9)
Oa2z2 0.00033(10) -0.00169(11)
Odox1 -0.00910(10) 0.00574(10)
Odoy1 0.00174(5) -0.01037(5)
Odoz1 -0.00081(6) -0.00015(6)
Odox2 -0.00078(18) -0.00485(19)
Odoy2 0.00036(10) 0.00111(10)
Odoz2 0.00145(11) -0.00024(11)
Oa1x1 -0.01069(11) -0.00220(11)
Oa1y1 -0.00118(6) 0.01436(6)
Oa1z1 -0.00170(6) 0.00157(6)
Oa1x2 0.0019(2) -0.00390(18)
Oa1y2 0.00175(10) -0.00074(10)
Oa1z2 -0.00057(11) -0.00032(11)
Obmx1 -0.00143(11) 0.01020(11)
Obmy1 -0.00163(5) -0.00095(6)
Obmz1 0.01060(7) 0.00366(7)
Obmx2 -0.00076(19) 0.0011(2)
Obmy2 0.00155(10) -0.00080(10)
Obmz2 -0.00113(12) 0.00171(12)
Obox1 -0.00705(10) 0.00518(10)
Oboy1 -0.00115(5) -0.00641(5)
Oboz1 0.00455(6) 0.00041(6)
Obox2 0.00083(19) -0.00410(19)
Oboy2 -0.00204(10) 0.00147(10)
Oboz2 0.00040(11) -0.00194(11)
Ocmx1 0.00075(11) 0.01356(10)
Ocmy1 -0.00475(6) 0.01263(6)
Ocmz1 0.00347(6) -0.00575(6)
Ocmx2 -0.00338(19) -0.00349(19)
Ocmy2 -0.00062(10) 0.00064(10)
Ocmz2 -0.00160(11) -0.00005(11)
Ocox1 0.00132(11) -0.01137(10)
Ocoy1 0.00656(6) 0.01030(6)
Ocoz1 0.00519(6) 0.00183(6)
Ocox2 0.00157(19) -0.00284(19)
Ocoy2 0.00259(10) 0.00021(10)
Ocoz2 -0.00013(11) -0.00137(11)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0012(5) -0.0026(5)
M1naU221 0.000(2) -0.0151(11)
M1naU331 -0.0008(13) -0.0093(14)
M1naU121 0.0018(7) -0.0073(6)
M1naU131 -0.0009(6) 0.0034(6)
M1naU231 0.0016(14) 0.0100(9)
M1naU112 -0.0033(7) -0.0015(7)
M1naU222 0.0165(15) 0.0119(17)
M1naU332 -0.0052(13) 0.0035(13)
M1naU122 -0.0072(7) -0.0032(7)
M1naU132 0.0022(7) 0.0001(7)
M1naU232 0.0004(11) -0.0062(12)
M1caU111 -0.0012(5) -0.0026(5)
M1caU221 0.000(2) -0.0151(11)
M1caU331 -0.0008(13) -0.0093(14)
M1caU121 0.0018(7) -0.0073(6)
M1caU131 -0.0009(6) 0.0034(6)
M1caU231 0.0016(14) 0.0100(9)
M1caU112 -0.0033(7) -0.0015(7)
M1caU222 0.0165(15) 0.0119(17)
M1caU332 -0.0052(13) 0.0035(13)
M1caU122 -0.0072(7) -0.0032(7)
M1caU132 0.0022(7) 0.0001(7)
M1caU232 0.0004(11) -0.0062(12)
M2caU111 -0.0007(4) 0.0085(8)
M2caU221 -0.0030(6) 0.0277(13)
M2caU331 -0.0036(6) 0.0178(11)
M2caU121 -0.0003(3) 0.0052(7)
M2caU131 0.0004(4) 0.0037(7)
M2caU231 0.0032(4) -0.0115(9)
M2caU112 -0.0091(9) -0.0012(9)
M2caU222 -0.0171(11) -0.0057(10)
M2caU332 -0.0131(10) -0.0067(10)
M2caU122 -0.0008(7) -0.0004(6)
M2caU132 -0.0038(8) 0.0001(7)
M2caU232 0.0055(8) 0.0045(7)
T1osiU111 0.00113(18) 0.00059(17)
T1osiU221 0.00129(16) -0.00095(15)
T1osiU331 -0.00061(17) 0.00048(16)
T1osiU121 -0.00154(13) 0.00035(12)
T1osiU131 0.00036(14) 0.00016(14)
T1osiU231 -0.00079(13) -0.00019(12)
T1osiU112 0.0001(3) -0.0001(3)
T1osiU222 0.0030(3) -0.0010(3)
T1osiU332 0.0003(3) -0.0003(3)
T1osiU122 -0.0014(2) 0.0005(2)
T1osiU132 -0.0003(3) 0.0007(3)
T1osiU232 0.0000(2) -0.0002(2)
T1msiU111 -0.00047(18) 0.00031(16)
T1msiU221 -0.00068(16) 0.00122(14)
T1msiU331 0.00011(16) 0.00044(16)
T1msiU121 -0.00096(13) 0.00013(12)
T1msiU131 0.00022(14) 0.00041(13)
T1msiU231 -0.00025(12) 0.00013(11)
T1msiU112 0.0001(3) 0.0006(3)
T1msiU222 0.0033(3) 0.0007(3)
T1msiU332 -0.0006(3) -0.0006(3)
T1msiU122 0.0011(2) 0.0006(2)
T1msiU132 -0.0003(3) 0.0001(3)
T1msiU232 -0.0008(2) -0.0003(2)
T2osiU111 -0.00012(17) -0.00049(17)
T2osiU221 -0.00007(14) 0.00054(13)
T2osiU331 0.00150(17) -0.00048(16)
T2osiU121 -0.00047(12) -0.00023(11)
T2osiU131 -0.00001(14) -0.00004(14)
T2osiU231 -0.00126(12) -0.00029(11)
T2osiU112 -0.0003(3) 0.0001(3)
T2osiU222 0.0010(3) 0.0005(3)
T2osiU332 0.0012(3) 0.0000(3)
T2osiU122 0.0000(2) 0.0004(2)
T2osiU132 0.0004(3) 0.0002(3)
T2osiU232 -0.0008(2) -0.0002(2)
T2msiU111 0.00025(17) 0.00062(16)
T2msiU221 -0.00103(14) -0.00035(14)
T2msiU331 0.00048(17) 0.00003(16)
T2msiU121 0.00108(12) 0.00019(11)
T2msiU131 0.00008(14) 0.00020(14)
T2msiU231 -0.00012(12) 0.00023(11)
T2msiU112 -0.0004(3) 0.0004(3)
T2msiU222 0.0016(3) 0.0005(3)
T2msiU332 -0.0004(3) -0.0003(3)
T2msiU122 -0.0005(2) -0.0002(2)
T2msiU132 -0.0004(3) 0.0001(3)
T2msiU232 -0.0001(2) -0.0001(2)
T1oalU111 0.00113(18) 0.00059(17)
T1oalU221 0.00129(16) -0.00095(15)
T1oalU331 -0.00061(17) 0.00048(16)
T1oalU121 -0.00154(13) 0.00035(12)
T1oalU131 0.00036(14) 0.00016(14)
T1oalU231 -0.00079(13) -0.00019(12)
T1oalU112 0.0001(3) -0.0001(3)
T1oalU222 0.0030(3) -0.0010(3)
T1oalU332 0.0003(3) -0.0003(3)
T1oalU122 -0.0014(2) 0.0005(2)
T1oalU132 -0.0003(3) 0.0007(3)
T1oalU232 0.0000(2) -0.0002(2)
T1malU111 -0.00047(18) 0.00031(16)
T1malU221 -0.00068(16) 0.00122(14)
T1malU331 0.00011(16) 0.00044(16)
T1malU121 -0.00096(13) 0.00013(12)
T1malU131 0.00022(14) 0.00041(13)
T1malU231 -0.00025(12) 0.00013(11)
T1malU112 0.0001(3) 0.0006(3)
T1malU222 0.0033(3) 0.0007(3)
T1malU332 -0.0006(3) -0.0006(3)
T1malU122 0.0011(2) 0.0006(2)
T1malU132 -0.0003(3) 0.0001(3)
T1malU232 -0.0008(2) -0.0003(2)
T2oalU111 -0.00012(17) -0.00049(17)
T2oalU221 -0.00007(14) 0.00054(13)
T2oalU331 0.00150(17) -0.00048(16)
T2oalU121 -0.00047(12) -0.00023(11)
T2oalU131 -0.00001(14) -0.00004(14)
T2oalU231 -0.00126(12) -0.00029(11)
T2oalU112 -0.0003(3) 0.0001(3)
T2oalU222 0.0010(3) 0.0005(3)
T2oalU332 0.0012(3) 0.0000(3)
T2oalU122 0.0000(2) 0.0004(2)
T2oalU132 0.0004(3) 0.0002(3)
T2oalU232 -0.0008(2) -0.0002(2)
T2malU111 0.00025(17) 0.00062(16)
T2malU221 -0.00103(14) -0.00035(14)
T2malU331 0.00048(17) 0.00003(16)
T2malU121 0.00108(12) 0.00019(11)
T2malU131 0.00008(14) 0.00020(14)
T2malU231 -0.00012(12) 0.00023(11)
T2malU112 -0.0004(3) 0.0004(3)
T2malU222 0.0016(3) 0.0005(3)
T2malU332 -0.0004(3) -0.0003(3)
T2malU122 -0.0005(2) -0.0002(2)
T2malU132 -0.0004(3) 0.0001(3)
T2malU232 -0.0001(2) -0.0001(2)
OdmU111 -0.0003(5) 0.0023(5)
OdmU221 -0.0011(4) -0.0006(4)
OdmU331 0.0004(4) 0.0004(4)
OdmU121 -0.0006(3) -0.0001(3)
OdmU131 -0.0002(4) -0.0021(4)
OdmU231 -0.0022(3) -0.0010(3)
OdmU112 -0.0011(9) 0.0010(8)
OdmU222 0.0037(7) -0.0009(7)
OdmU332 0.0007(9) -0.0016(8)
OdmU122 0.0007(6) -0.0007(6)
OdmU132 -0.0004(7) 0.0005(7)
OdmU232 -0.0007(6) -0.0004(6)
Oa2U111 -0.0010(4) -0.0024(4)
Oa2U221 -0.0003(4) 0.0004(3)
Oa2U331 0.0001(4) 0.0002(4)
Oa2U121 -0.0028(3) 0.0001(3)
Oa2U131 -0.0003(3) -0.0002(4)
Oa2U231 -0.0026(3) -0.0001(3)
Oa2U112 -0.0015(8) -0.0011(8)
Oa2U222 -0.0001(7) 0.0002(7)
Oa2U332 0.0012(8) -0.0001(8)
Oa2U122 0.0003(6) -0.0003(6)
Oa2U132 0.0002(7) -0.0011(7)
Oa2U232 0.0001(6) 0.0003(6)
OdoU111 -0.0010(5) 0.0009(5)
OdoU221 -0.0020(4) 0.0015(4)
OdoU331 0.0001(4) 0.0003(4)
OdoU121 0.0018(3) -0.0022(3)
OdoU131 -0.0009(4) 0.0001(4)
OdoU231 -0.0006(3) 0.0010(3)
OdoU112 -0.0010(8) -0.0023(8)
OdoU222 0.0020(7) -0.0020(7)
OdoU332 0.0004(8) 0.0001(8)
OdoU122 -0.0008(6) 0.0004(6)
OdoU132 -0.0008(7) 0.0008(7)
OdoU232 -0.0008(6) -0.0007(6)
Oa1U111 -0.0025(5) 0.0078(5)
Oa1U221 -0.0030(5) 0.0001(4)
Oa1U331 -0.0006(4) 0.0014(4)
Oa1U121 -0.0047(4) -0.0002(3)
Oa1U131 -0.0005(4) 0.0029(4)
Oa1U231 -0.0022(3) 0.0000(3)
Oa1U112 -0.0006(8) -0.0009(9)
Oa1U222 0.0060(7) 0.0001(7)
Oa1U332 -0.0017(8) 0.0007(8)
Oa1U122 0.0000(6) 0.0020(6)
Oa1U132 -0.0017(7) 0.0004(7)
Oa1U232 0.0009(6) 0.0000(6)
ObmU111 0.0025(5) 0.0031(5)
ObmU221 -0.0023(4) 0.0029(4)
ObmU331 0.0023(5) 0.0083(6)
ObmU121 -0.0002(3) 0.0011(3)
ObmU131 0.0034(4) 0.0068(4)
ObmU231 0.0014(4) 0.0011(4)
ObmU112 0.0002(9) 0.0006(9)
ObmU222 -0.0023(8) -0.0014(8)
ObmU332 0.0004(10) -0.0056(10)
ObmU122 0.0005(6) 0.0014(6)
ObmU132 0.0001(8) -0.0016(8)
ObmU232 -0.0002(7) 0.0042(7)
OboU111 0.0000(4) 0.0001(5)
OboU221 -0.0024(4) 0.0001(4)
OboU331 0.0035(5) 0.0001(5)
OboU121 0.0023(3) -0.0004(3)
OboU131 0.0015(4) 0.0008(4)
OboU231 -0.0003(3) 0.0003(3)
OboU112 -0.0007(8) 0.0014(8)
OboU222 0.0009(7) 0.0001(7)
OboU332 0.0007(9) 0.0027(9)
OboU122 -0.0021(6) 0.0000(6)
OboU132 0.0004(7) 0.0025(7)
OboU232 -0.0023(6) -0.0012(6)
OcmU111 -0.0043(5) 0.0005(4)
OcmU221 0.0020(4) 0.0024(4)
OcmU331 0.0000(4) -0.0004(4)
OcmU121 0.0002(4) 0.0020(3)
OcmU131 0.0000(4) -0.0007(4)
OcmU231 0.0006(3) 0.0005(3)
OcmU112 0.0017(8) 0.0013(8)
OcmU222 0.0019(7) 0.0023(7)
OcmU332 -0.0003(8) -0.0006(8)
OcmU122 0.0031(6) 0.0012(6)
OcmU132 -0.0018(6) 0.0002(7)
OcmU232 -0.0014(6) 0.0005(6)
OcoU111 0.0017(5) 0.0006(4)
OcoU221 0.0019(4) -0.0030(4)
OcoU331 0.0003(4) -0.0008(4)
OcoU121 0.0002(3) 0.0013(3)
OcoU131 0.0018(4) -0.0013(4)
OcoU231 -0.0003(3) -0.0004(3)
OcoU112 -0.0002(8) 0.0017(8)
OcoU222 -0.0006(7) 0.0002(7)
OcoU332 -0.0017(8) 0.0004(8)
OcoU122 -0.0031(6) 0.0018(6)
OcoU132 -0.0016(7) 0.0009(7)
OcoU232 -0.0026(6) 0.0012(6)

11044_p1

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An60 Ab38 Or2 [ Help ]

Structural Formula Sum: Ca0.6 Na0.4 Al1.6 Si2.4 O8 [ Help ]

Formula weight: 271.8 Da [ Help ]

Compound Source: Duluth, MN, USA [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1719(2) Å [ Help ]

b: 12.86020(10) Å [ Help ]

c: 14.2016(2) Å [ Help ]

α: 93.5140(7) ° [ Help ]

β: 116.1984(10) ° [ Help ]

γ: 90.1720(14) ° [ Help ]

Volume: 1335.89(4) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.048700 0.059280 -0.184920

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.312 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 10094 [ Help ]

Nb. of observed reflections: 4867 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0315 [ Help ]

wR(obs): 0.0942 [ Help ]

R(all): 0.0622 [ Help ]

wR(all): 0.1015 [ Help ]

S(all): 1.11 [ Help ]

S(obs): 1.54 [ Help ]

Nb. of reflections: 10094 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0419 [ Help ]

Δ/σ(mean): 0.0014 [ Help ]

Δρ(max): 0.80 e_Å-3 [ Help ]

Δρ(min): -0.50 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26693(15) -0.0116(4) 0.0809(4) Uani 0.0279(7) 8 0.4 d ? ? ?
M1ca Ca 0.26693(15) -0.0116(4) 0.0809(4) Uani 0.0279(7) 8 0.210(8) d ? ? ?
M2ca Ca 0.27110(14) 0.03072(8) 0.04692(11) Uani 0.0154(3) 8 0.390(8) d ? ? ?
T1osi Si 0.49403(4) 0.33653(2) -0.107213(19) Uani 0.00805(9) 8 0.4432 d ? ? ?
T1msi Si 0.50284(3) 0.31708(2) 0.115766(19) Uani 0.00819(9) 8 0.6599 d ? ? ?
T2osi Si 0.68485(3) 0.10881(2) 0.158132(19) Uani 0.00842(9) 8 0.6696 d ? ? ?
T2msi Si 0.18081(3) 0.37889(2) 0.178573(19) Uani 0.00803(9) 8 0.6274 d ? ? ?
T1oal Al 0.49403(4) 0.33653(2) -0.107213(19) Uani 0.00805(9) 8 0.5568 d ? ? ?
T1mal Al 0.50284(3) 0.31708(2) 0.115766(19) Uani 0.00819(9) 8 0.3401 d ? ? ?
T2oal Al 0.68485(3) 0.10881(2) 0.158132(19) Uani 0.00842(9) 8 0.3304 d ? ? ?
T2mal Al 0.18081(3) 0.37889(2) 0.178573(19) Uani 0.00803(9) 8 0.3726 d ? ? ?
Odm O 0.69018(10) 0.36661(6) 0.21570(6) Uani 0.0184(3) 8 1 d ? ? ?
Oa2 O 0.57920(9) -0.00801(5) 0.13894(5) Uani 0.0114(2) 8 1 d ? ? ?
Odo O 0.30173(9) 0.39301(6) 0.30882(5) Uani 0.0152(2) 8 1 d ? ? ?
Oa1 O 0.49786(10) 0.37196(6) 0.01068(5) Uani 0.0167(3) 8 1 d ? ? ?
Obm O 0.31594(10) 0.35299(6) 0.12222(6) Uani 0.0211(3) 8 1 d ? ? ?
Obo O 0.81207(10) 0.10363(6) 0.09398(6) Uani 0.0161(3) 8 1 d ? ? ?
Ocm O 0.51333(10) 0.18807(6) 0.10630(5) Uani 0.0159(2) 8 1 d ? ? ?
Oco O 0.48700(10) 0.20951(6) -0.14038(5) Uani 0.0148(2) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0054(3) 0.0545(13) 0.0182(11) -0.0049(4) 0.0035(3) -0.0234(10)
M1ca Ca 0.0054(3) 0.0545(13) 0.0182(11) -0.0049(4) 0.0035(3) -0.0234(10)
M2ca Ca 0.0086(3) 0.0215(6) 0.0119(4) 0.0034(2) 0.0014(2) -0.0049(3)
T1osi Si 0.00684(12) 0.01174(13) 0.00532(12) -0.00249(9) 0.00247(9) 0.00072(9)
T1msi Si 0.00710(12) 0.01195(13) 0.00486(12) 0.00227(9) 0.00207(9) 0.00012(9)
T2osi Si 0.00673(12) 0.00914(12) 0.00808(12) -0.00003(9) 0.00217(9) -0.00018(9)
T2msi Si 0.00632(12) 0.00958(12) 0.00744(12) -0.00033(9) 0.00228(9) 0.00120(9)
T1oal Al 0.00684(12) 0.01174(13) 0.00532(12) -0.00249(9) 0.00247(9) 0.00072(9)
T1mal Al 0.00710(12) 0.01195(13) 0.00486(12) 0.00227(9) 0.00207(9) 0.00012(9)
T2oal Al 0.00673(12) 0.00914(12) 0.00808(12) -0.00003(9) 0.00217(9) -0.00018(9)
T2mal Al 0.00632(12) 0.00958(12) 0.00744(12) -0.00033(9) 0.00228(9) 0.00120(9)
Odm O 0.0140(3) 0.0180(4) 0.0133(3) 0.0017(3) -0.0024(3) -0.0029(3)
Oa2 O 0.0109(3) 0.0124(3) 0.0099(3) -0.0003(2) 0.0037(2) 0.0013(2)
Odo O 0.0133(3) 0.0163(3) 0.0098(3) -0.0011(3) -0.0006(3) 0.0013(2)
Oa1 O 0.0232(4) 0.0224(4) 0.0073(3) 0.0011(3) 0.0090(3) 0.0030(3)
Obm O 0.0153(4) 0.0205(4) 0.0313(4) 0.0001(3) 0.0142(3) -0.0034(3)
Obo O 0.0150(3) 0.0150(3) 0.0210(4) -0.0019(3) 0.0108(3) -0.0011(3)
Ocm O 0.0138(3) 0.0185(3) 0.0113(3) 0.0041(3) 0.0022(3) -0.0022(3)
Oco O 0.0131(3) 0.0182(3) 0.0126(3) -0.0034(3) 0.0052(3) 0.0013(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.4
M1ca 0.210(8)
M2ca 0.390(8)
T1osi 0.4432
T1msi 0.6599
T2osi 0.6696
T2msi 0.6274
T1oal 0.5568
T1mal 0.3401
T2oal 0.3304
T2mal 0.3726

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.029(2) 0.011(2)
M1nao2 -0.073(4) 0.015(4)
M1cao1 -0.071(7) 0.044(15)
M1cao2 0.004(10) -0.009(8)
M2cao1 0.103(8) -0.048(15)
M2cao2 0.069(11) 0.002(9)
T1osio1 0.406 0.0107
T1osio2 0.0322 -0.0244
T1msio1 -0.3387 0.1333
T1msio2 -0.0278 0.0572
T2osio1 0.3125 -0.0123
T2osio2 -0.053 0.0125
T2msio1 0.3699 0.0521
T2msio2 -0.0729 -0.0284
T1oalo1 -0.406 -0.0107
T1oalo2 -0.0322 0.0244
T1malo1 0.3387 -0.1333
T1malo2 0.0278 -0.0572
T2oalo1 -0.3125 0.0123
T2oalo2 0.053 -0.0125
T2malo1 -0.3699 -0.0521
T2malo2 0.0729 0.0284

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.00202(18) 0.0015(2)
M1nay1 0.0069(5) -0.0237(7)
M1naz1 -0.0060(4) 0.0088(6)
M1nax2 -0.0016(2) -0.0029(2)
M1nay2 -0.0022(5) -0.0022(5)
M1naz2 0.0014(4) 0.0009(4)
M1cax1 -0.00202(18) 0.0015(2)
M1cay1 0.0069(5) -0.0237(7)
M1caz1 -0.0060(4) 0.0088(6)
M1cax2 -0.0016(2) -0.0029(2)
M1cay2 -0.0022(5) -0.0022(5)
M1caz2 0.0014(4) 0.0009(4)
M2cax1 -0.00444(13) 0.0014(2)
M2cay1 -0.00273(8) -0.00257(13)
M2caz1 0.00062(11) -0.0011(2)
M2cax2 0.0008(2) -0.0018(2)
M2cay2 0.00197(15) -0.00017(16)
M2caz2 -0.00125(18) -0.00021(16)
T1osix1 -0.00232(4) -0.00509(4)
T1osiy1 0.00196(3) 0.00779(3)
T1osiz1 0.00326(2) 0.00091(2)
T1osix2 0.00029(7) -0.00274(7)
T1osiy2 0.00097(4) 0.00044(4)
T1osiz2 -0.00040(4) -0.00079(4)
T1msix1 -0.00261(4) 0.00560(4)
T1msiy1 -0.00104(3) 0.00716(3)
T1msiz1 0.00287(2) -0.00082(2)
T1msix2 -0.00016(7) -0.00212(7)
T1msiy2 0.00008(4) -0.00003(4)
T1msiz2 -0.00027(4) -0.00038(4)
T2osix1 -0.00430(4) 0.00220(4)
T2osiy1 -0.00260(2) 0.00477(2)
T2osiz1 0.00101(2) -0.00126(2)
T2osix2 -0.00088(6) -0.00223(7)
T2osiy2 -0.00008(4) 0.00026(4)
T2osiz2 0.00034(4) -0.00080(4)
T2msix1 -0.00274(4) 0.00345(4)
T2msiy1 0.00255(2) -0.00559(2)
T2msiz1 0.00256(2) -0.00018(2)
T2msix2 -0.00102(7) -0.00216(6)
T2msiy2 -0.00032(4) 0.00034(4)
T2msiz2 0.00022(4) -0.00043(4)
T1oalx1 -0.00232(4) -0.00509(4)
T1oaly1 0.00196(3) 0.00779(3)
T1oalz1 0.00326(2) 0.00091(2)
T1oalx2 0.00029(7) -0.00274(7)
T1oaly2 0.00097(4) 0.00044(4)
T1oalz2 -0.00040(4) -0.00079(4)
T1malx1 -0.00261(4) 0.00560(4)
T1maly1 -0.00104(3) 0.00716(3)
T1malz1 0.00287(2) -0.00082(2)
T1malx2 -0.00016(7) -0.00212(7)
T1maly2 0.00008(4) -0.00003(4)
T1malz2 -0.00027(4) -0.00038(4)
T2oalx1 -0.00430(4) 0.00220(4)
T2oaly1 -0.00260(2) 0.00477(2)
T2oalz1 0.00101(2) -0.00126(2)
T2oalx2 -0.00088(6) -0.00223(7)
T2oaly2 -0.00008(4) 0.00026(4)
T2oalz2 0.00034(4) -0.00080(4)
T2malx1 -0.00274(4) 0.00345(4)
T2maly1 0.00255(2) -0.00559(2)
T2malz1 0.00256(2) -0.00018(2)
T2malx2 -0.00102(7) -0.00216(6)
T2maly2 -0.00032(4) 0.00034(4)
T2malz2 0.00022(4) -0.00043(4)
Odmx1 0.00743(10) 0.00158(10)
Odmy1 0.00216(6) 0.00740(6)
Odmz1 0.00194(6) -0.00081(6)
Odmx2 0.00045(16) -0.00184(16)
Odmy2 -0.00055(10) -0.00031(10)
Odmz2 -0.00039(10) -0.00138(10)
Oa2x1 -0.00240(10) -0.00272(10)
Oa2y1 0.00054(6) 0.00667(6)
Oa2z1 -0.00020(5) 0.00024(5)
Oa2x2 -0.00274(15) -0.00233(15)
Oa2y2 -0.00026(9) 0.00046(9)
Oa2z2 0.00000(9) -0.00120(9)
Odox1 -0.00763(10) 0.00414(10)
Odoy1 0.00170(6) -0.00808(6)
Odoz1 -0.00110(5) -0.00030(5)
Odox2 -0.00052(16) -0.00361(16)
Odoy2 0.00037(10) 0.00103(10)
Odoz2 0.00111(9) -0.00020(10)
Oa1x1 -0.00890(11) -0.00145(11)
Oa1y1 -0.00105(7) 0.01125(7)
Oa1z1 -0.00146(5) 0.00105(6)
Oa1x2 0.00115(17) -0.00266(16)
Oa1y2 0.00129(10) -0.00048(10)
Oa1z2 -0.00025(9) -0.00018(10)
Obmx1 -0.00266(11) 0.00734(11)
Obmy1 -0.00104(6) -0.00062(6)
Obmz1 0.00859(7) 0.00243(7)
Obmx2 -0.00058(16) -0.00007(17)
Obmy2 0.00117(10) -0.00037(10)
Obmz2 -0.00069(11) 0.00078(11)
Obox1 -0.00727(10) 0.00430(11)
Oboy1 -0.00084(6) -0.00490(6)
Oboz1 0.00343(6) 0.00059(6)
Obox2 0.00033(16) -0.00324(16)
Oboy2 -0.00160(10) 0.00103(10)
Oboz2 0.00004(10) -0.00132(10)
Ocmx1 0.00052(11) 0.01081(11)
Ocmy1 -0.00455(6) 0.00936(7)
Ocmz1 0.00314(6) -0.00431(6)
Ocmx2 -0.00240(16) -0.00287(16)
Ocmy2 -0.00035(10) 0.00040(10)
Ocmz2 -0.00112(10) -0.00015(10)
Ocox1 0.00110(10) -0.00869(10)
Ocoy1 0.00606(6) 0.00801(6)
Ocoz1 0.00494(6) 0.00129(6)
Ocox2 0.00099(16) -0.00265(16)
Ocoy2 0.00175(10) 0.00025(10)
Ocoz2 -0.00029(10) -0.00122(10)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0012(4) -0.0005(4)
M1naU221 0.011(2) -0.018(2)
M1naU331 0.0026(13) -0.0076(18)
M1naU121 0.0028(6) -0.0053(6)
M1naU131 -0.0017(4) 0.0027(5)
M1naU231 -0.0045(14) 0.0112(16)
M1naU112 -0.0012(6) 0.0012(6)
M1naU222 0.016(2) 0.0045(19)
M1naU332 -0.0025(16) -0.0012(15)
M1naU122 -0.0043(7) -0.0031(7)
M1naU132 0.0011(6) 0.0011(6)
M1naU232 -0.0006(15) 0.0009(14)
M1caU111 -0.0012(4) -0.0005(4)
M1caU221 0.011(2) -0.018(2)
M1caU331 0.0026(13) -0.0076(18)
M1caU121 0.0028(6) -0.0053(6)
M1caU131 -0.0017(4) 0.0027(5)
M1caU231 -0.0045(14) 0.0112(16)
M1caU112 -0.0012(6) 0.0012(6)
M1caU222 0.016(2) 0.0045(19)
M1caU332 -0.0025(16) -0.0012(15)
M1caU122 -0.0043(7) -0.0031(7)
M1caU132 0.0011(6) 0.0011(6)
M1caU232 -0.0006(15) 0.0009(14)
M2caU111 -0.0014(3) 0.0032(5)
M2caU221 -0.0041(6) 0.0143(11)
M2caU331 -0.0046(4) 0.0073(7)
M2caU121 -0.0005(3) 0.0031(4)
M2caU131 0.0003(3) 0.0001(4)
M2caU231 0.0028(3) -0.0055(6)
M2caU112 -0.0040(6) -0.0014(6)
M2caU222 -0.0095(10) -0.0007(10)
M2caU332 -0.0060(8) -0.0041(8)
M2caU122 -0.0008(5) 0.0002(5)
M2caU132 0.0001(5) 0.0003(5)
M2caU232 0.0022(6) 0.0028(6)
T1osiU111 0.00056(14) 0.00061(15)
T1osiU221 0.00140(16) -0.00097(16)
T1osiU331 -0.00054(13) 0.00015(13)
T1osiU121 -0.00098(12) 0.00022(12)
T1osiU131 0.00020(11) 0.00008(12)
T1osiU231 -0.00049(11) -0.00005(12)
T1osiU112 -0.0003(2) -0.0003(2)
T1osiU222 0.0010(3) -0.0014(3)
T1osiU332 -0.0003(3) 0.0000(3)
T1osiU122 -0.0007(2) 0.0005(2)
T1osiU132 -0.0001(2) 0.0001(2)
T1osiU232 -0.0002(2) -0.0003(2)
T1msiU111 0.00006(14) 0.00031(14)
T1msiU221 -0.00036(15) 0.00138(15)
T1msiU331 0.00016(13) 0.00024(13)
T1msiU121 -0.00064(12) 0.00003(12)
T1msiU131 0.00035(11) 0.00040(11)
T1msiU231 -0.00024(11) 0.00025(11)
T1msiU112 0.0000(2) 0.0003(2)
T1msiU222 0.0007(3) 0.0003(3)
T1msiU332 -0.0005(3) -0.0003(3)
T1msiU122 0.0005(2) 0.0002(2)
T1msiU132 -0.00015(19) -0.00005(19)
T1msiU232 -0.0004(2) -0.0003(2)
T2osiU111 -0.00018(14) -0.00031(14)
T2osiU221 0.00015(14) 0.00034(14)
T2osiU331 0.00112(13) -0.00017(13)
T2osiU121 -0.00017(11) -0.00018(11)
T2osiU131 0.00006(11) 0.00016(11)
T2osiU231 -0.00090(11) -0.00022(11)
T2osiU112 -0.0003(2) 0.0002(2)
T2osiU222 -0.0004(3) 0.0006(3)
T2osiU332 0.0007(3) 0.0003(3)
T2osiU122 -0.00004(20) 0.0002(2)
T2osiU132 0.0002(2) 0.0002(2)
T2osiU232 -0.0005(2) -0.0002(2)
T2msiU111 0.00033(14) 0.00058(14)
T2msiU221 -0.00106(15) -0.00058(15)
T2msiU331 0.00045(13) 0.00010(13)
T2msiU121 0.00050(11) 0.00005(11)
T2msiU131 -0.00018(11) 0.00028(11)
T2msiU231 -0.00014(11) 0.00026(11)
T2msiU112 -0.0002(2) 0.0003(2)
T2msiU222 0.0004(3) 0.0003(3)
T2msiU332 -0.0004(3) 0.0000(3)
T2msiU122 -0.0003(2) 0.00004(20)
T2msiU132 0.00003(20) 0.0001(2)
T2msiU232 -0.0002(2) 0.0001(2)
T1oalU111 0.00056(14) 0.00061(15)
T1oalU221 0.00140(16) -0.00097(16)
T1oalU331 -0.00054(13) 0.00015(13)
T1oalU121 -0.00098(12) 0.00022(12)
T1oalU131 0.00020(11) 0.00008(12)
T1oalU231 -0.00049(11) -0.00005(12)
T1oalU112 -0.0003(2) -0.0003(2)
T1oalU222 0.0010(3) -0.0014(3)
T1oalU332 -0.0003(3) 0.0000(3)
T1oalU122 -0.0007(2) 0.0005(2)
T1oalU132 -0.0001(2) 0.0001(2)
T1oalU232 -0.0002(2) -0.0003(2)
T1malU111 0.00006(14) 0.00031(14)
T1malU221 -0.00036(15) 0.00138(15)
T1malU331 0.00016(13) 0.00024(13)
T1malU121 -0.00064(12) 0.00003(12)
T1malU131 0.00035(11) 0.00040(11)
T1malU231 -0.00024(11) 0.00025(11)
T1malU112 0.0000(2) 0.0003(2)
T1malU222 0.0007(3) 0.0003(3)
T1malU332 -0.0005(3) -0.0003(3)
T1malU122 0.0005(2) 0.0002(2)
T1malU132 -0.00015(19) -0.00005(19)
T1malU232 -0.0004(2) -0.0003(2)
T2oalU111 -0.00018(14) -0.00031(14)
T2oalU221 0.00015(14) 0.00034(14)
T2oalU331 0.00112(13) -0.00017(13)
T2oalU121 -0.00017(11) -0.00018(11)
T2oalU131 0.00006(11) 0.00016(11)
T2oalU231 -0.00090(11) -0.00022(11)
T2oalU112 -0.0003(2) 0.0002(2)
T2oalU222 -0.0004(3) 0.0006(3)
T2oalU332 0.0007(3) 0.0003(3)
T2oalU122 -0.00004(20) 0.0002(2)
T2oalU132 0.0002(2) 0.0002(2)
T2oalU232 -0.0005(2) -0.0002(2)
T2malU111 0.00033(14) 0.00058(14)
T2malU221 -0.00106(15) -0.00058(15)
T2malU331 0.00045(13) 0.00010(13)
T2malU121 0.00050(11) 0.00005(11)
T2malU131 -0.00018(11) 0.00028(11)
T2malU231 -0.00014(11) 0.00026(11)
T2malU112 -0.0002(2) 0.0003(2)
T2malU222 0.0004(3) 0.0003(3)
T2malU332 -0.0004(3) 0.0000(3)
T2malU122 -0.0003(2) 0.00004(20)
T2malU132 0.00003(20) 0.0001(2)
T2malU232 -0.0002(2) 0.0001(2)
OdmU111 -0.0010(4) 0.0018(4)
OdmU221 -0.0012(4) 0.0012(4)
OdmU331 0.0003(4) -0.0001(4)
OdmU121 -0.0005(3) 0.0005(3)
OdmU131 -0.0004(3) -0.0016(3)
OdmU231 -0.0015(3) -0.0011(3)
OdmU112 -0.0010(7) 0.0011(7)
OdmU222 0.0006(7) -0.0013(7)
OdmU332 0.0004(7) -0.0010(7)
OdmU122 0.0000(6) -0.0007(5)
OdmU132 -0.0007(5) 0.0011(5)
OdmU232 -0.0004(6) -0.0002(6)
Oa2U111 0.0000(4) -0.0020(4)
Oa2U221 0.0004(4) 0.0012(4)
Oa2U331 0.0001(3) 0.0001(3)
Oa2U121 -0.0019(3) 0.0001(3)
Oa2U131 0.0000(3) -0.0001(3)
Oa2U231 -0.0021(3) 0.0000(3)
Oa2U112 -0.0014(6) 0.0005(6)
Oa2U222 -0.0005(7) -0.0007(7)
Oa2U332 0.0003(7) -0.0003(7)
Oa2U122 0.0012(5) 0.0003(5)
Oa2U132 0.0002(5) -0.0009(5)
Oa2U232 0.0005(5) 0.0001(5)
OdoU111 -0.0002(4) 0.0010(4)
OdoU221 -0.0016(4) 0.0020(4)
OdoU331 0.0001(3) -0.0003(3)
OdoU121 0.0013(3) -0.0017(3)
OdoU131 -0.0010(3) 0.0003(3)
OdoU231 -0.0002(3) 0.0010(3)
OdoU112 -0.0010(6) -0.0012(6)
OdoU222 0.0007(7) -0.0019(7)
OdoU332 -0.0005(7) 0.0010(7)
OdoU122 -0.0007(5) 0.0007(5)
OdoU132 -0.0008(5) 0.0002(5)
OdoU232 -0.0007(6) -0.0003(5)
Oa1U111 -0.0031(5) 0.0045(5)
Oa1U221 -0.0019(5) 0.0004(5)
Oa1U331 -0.0002(3) 0.0010(3)
Oa1U121 -0.0037(4) -0.0010(4)
Oa1U131 -0.0009(3) 0.0014(3)
Oa1U231 -0.0018(3) 0.0002(3)
Oa1U112 -0.0001(7) -0.0003(7)
Oa1U222 0.0017(8) -0.0002(7)
Oa1U332 -0.0023(7) 0.0000(7)
Oa1U122 0.0003(6) 0.0016(6)
Oa1U132 -0.0010(5) 0.0004(6)
Oa1U232 0.0002(6) 0.0004(6)
ObmU111 0.0022(4) 0.0029(4)
ObmU221 -0.0017(4) 0.0025(5)
ObmU331 0.0024(5) 0.0071(5)
ObmU121 -0.0005(3) 0.0003(4)
ObmU131 0.0027(4) 0.0056(4)
ObmU231 0.0006(4) 0.0000(4)
ObmU112 -0.0005(7) 0.0009(7)
ObmU222 -0.0022(8) -0.0009(8)
ObmU332 -0.0003(8) -0.0026(8)
ObmU122 0.0002(6) 0.0011(6)
ObmU132 0.0000(6) 0.0005(6)
ObmU232 -0.0004(6) 0.0027(6)
OboU111 0.0004(4) 0.0010(4)
OboU221 -0.0018(4) -0.0005(4)
OboU331 0.0031(4) -0.0005(4)
OboU121 0.0022(3) -0.0004(3)
OboU131 0.0016(3) 0.0010(3)
OboU231 0.0005(3) 0.0003(3)
OboU112 -0.0015(7) 0.0008(7)
OboU222 0.0000(7) 0.0003(7)
OboU332 0.0008(8) 0.0025(7)
OboU122 -0.0016(5) -0.0007(5)
OboU132 0.0008(6) 0.0011(6)
OboU232 -0.0008(6) -0.0005(6)
OcmU111 -0.0033(4) 0.0011(4)
OcmU221 0.0020(5) 0.0030(5)
OcmU331 -0.0004(4) -0.0002(4)
OcmU121 0.0002(3) 0.0027(3)
OcmU131 0.0001(3) -0.0004(3)
OcmU231 0.0007(3) 0.0005(3)
OcmU112 0.0007(6) 0.0010(6)
OcmU222 -0.0011(7) 0.0024(7)
OcmU332 -0.0002(7) 0.0002(7)
OcmU122 0.0010(5) 0.0020(5)
OcmU132 -0.0005(5) -0.0005(5)
OcmU232 -0.0001(6) 0.0010(5)
OcoU111 0.0015(4) 0.0011(4)
OcoU221 0.0016(4) -0.0030(5)
OcoU331 0.0004(4) -0.0010(4)
OcoU121 -0.0003(3) 0.0011(3)
OcoU131 0.0016(3) -0.0014(3)
OcoU231 -0.0008(3) -0.0002(3)
OcoU112 -0.0005(6) 0.0001(6)
OcoU222 -0.0024(7) -0.0006(7)
OcoU332 -0.0016(7) -0.0005(7)
OcoU122 -0.0020(5) 0.0020(5)
OcoU132 -0.0013(5) 0.0003(5)
OcoU232 -0.0023(6) 0.0008(6)

67796b

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An60 Ab39 Or1 [ Help ]

Structural Formula Sum: Ca0.6 Na0.4 Al1.6 Si2.4 O8 [ Help ]

Formula weight: 271.8 Da [ Help ]

Compound Source: Tanzania [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1652(3) Å [ Help ]

b: 12.8518(2) Å [ Help ]

c: 14.2036(4) Å [ Help ]

α: 93.5933(9) ° [ Help ]

β: 116.2311(9) ° [ Help ]

γ: 90.049(3) ° [ Help ]

Volume: 1333.69(7) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.048770 0.066330 -0.190800

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.314 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 10151 [ Help ]

Nb. of observed reflections: 5543 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0355 [ Help ]

wR(obs): 0.0869 [ Help ]

R(all): 0.0630 [ Help ]

wR(all): 0.0901 [ Help ]

S(all): 1.66 [ Help ]

S(obs): 2.23 [ Help ]

Nb. of reflections: 10151 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0479 [ Help ]

Δ/σ(mean): 0.0029 [ Help ]

Δρ(max): 0.76 e_Å-3 [ Help ]

Δρ(min): -0.64 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.2679(2) -0.0117(5) 0.0811(6) Uani 0.0274(8) 8 0.4 d ? ? ?
M1ca Ca 0.2679(2) -0.0117(5) 0.0811(6) Uani 0.0274(8) 8 0.214(11) d ? ? ?
M2ca Ca 0.2702(2) 0.03016(12) 0.04722(13) Uani 0.0181(5) 8 0.386(11) d ? ? ?
T1osi Si 0.49405(4) 0.33658(2) -0.10701(2) Uani 0.01024(10) 8 0.4165 d ? ? ?
T1msi Si 0.50314(4) 0.31745(2) 0.11584(2) Uani 0.01035(10) 8 0.6705 d ? ? ?
T2osi Si 0.68461(4) 0.10881(2) 0.15787(2) Uani 0.01044(10) 8 0.6873 d ? ? ?
T2msi Si 0.18079(4) 0.37915(2) 0.17857(2) Uani 0.01011(10) 8 0.6257 d ? ? ?
T1oal Al 0.49405(4) 0.33658(2) -0.10701(2) Uani 0.01024(10) 8 0.5835 d ? ? ?
T1mal Al 0.50314(4) 0.31745(2) 0.11584(2) Uani 0.01035(10) 8 0.3295 d ? ? ?
T2oal Al 0.68461(4) 0.10881(2) 0.15787(2) Uani 0.01044(10) 8 0.3127 d ? ? ?
T2mal Al 0.18079(4) 0.37915(2) 0.17857(2) Uani 0.01011(10) 8 0.3743 d ? ? ?
Odm O 0.69029(10) 0.36673(6) 0.21601(6) Uani 0.0188(3) 8 1 d ? ? ?
Oa2 O 0.57888(9) -0.00765(5) 0.13854(5) Uani 0.0127(2) 8 1 d ? ? ?
Odo O 0.30170(10) 0.39340(5) 0.30901(6) Uani 0.0159(3) 8 1 d ? ? ?
Oa1 O 0.49836(10) 0.37219(6) 0.01128(6) Uani 0.0174(3) 8 1 d ? ? ?
Obm O 0.31622(10) 0.35308(6) 0.12242(7) Uani 0.0218(3) 8 1 d ? ? ?
Obo O 0.81120(10) 0.10389(5) 0.09370(6) Uani 0.0168(3) 8 1 d ? ? ?
Ocm O 0.51375(10) 0.18838(6) 0.10628(6) Uani 0.0165(3) 8 1 d ? ? ?
Oco O 0.48682(10) 0.20902(6) -0.14023(6) Uani 0.0153(3) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0125(4) 0.0423(13) 0.0241(15) -0.0040(5) 0.0078(5) -0.0195(11)
M1ca Ca 0.0125(4) 0.0423(13) 0.0241(15) -0.0040(5) 0.0078(5) -0.0195(11)
M2ca Ca 0.0136(5) 0.0223(8) 0.0159(6) 0.0036(4) 0.0050(4) -0.0058(5)
T1osi Si 0.01223(13) 0.01008(12) 0.01005(14) -0.00190(10) 0.00659(11) -0.00048(10)
T1msi Si 0.01267(13) 0.01013(12) 0.00963(14) 0.00189(10) 0.00640(11) -0.00094(10)
T2osi Si 0.01224(13) 0.00772(11) 0.01232(14) -0.00036(9) 0.00655(11) -0.00130(10)
T2msi Si 0.01171(13) 0.00847(12) 0.01136(14) 0.00001(9) 0.00626(11) 0.00022(10)
T1oal Al 0.01223(13) 0.01008(12) 0.01005(14) -0.00190(10) 0.00659(11) -0.00048(10)
T1mal Al 0.01267(13) 0.01013(12) 0.00963(14) 0.00189(10) 0.00640(11) -0.00094(10)
T2oal Al 0.01224(13) 0.00772(11) 0.01232(14) -0.00036(9) 0.00655(11) -0.00130(10)
T2mal Al 0.01171(13) 0.00847(12) 0.01136(14) 0.00001(9) 0.00626(11) 0.00022(10)
Odm O 0.0176(4) 0.0154(3) 0.0153(4) 0.0017(3) 0.0005(3) -0.0039(3)
Oa2 O 0.0162(3) 0.0104(3) 0.0122(3) -0.0007(2) 0.0071(3) -0.0003(3)
Odo O 0.0180(4) 0.0128(3) 0.0128(4) -0.0009(3) 0.0032(3) -0.0002(3)
Oa1 O 0.0261(4) 0.0177(3) 0.0115(4) 0.0003(3) 0.0113(3) 0.0003(3)
Obm O 0.0195(4) 0.0177(4) 0.0331(5) 0.0005(3) 0.0170(4) -0.0037(3)
Obo O 0.0183(4) 0.0122(3) 0.0239(4) -0.0021(3) 0.0135(3) -0.0019(3)
Ocm O 0.0184(4) 0.0155(3) 0.0137(4) 0.0031(3) 0.0060(3) -0.0028(3)
Oco O 0.0173(4) 0.0145(3) 0.0152(4) -0.0026(3) 0.0085(3) -0.0004(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.4
M1ca 0.214(11)
M2ca 0.386(11)
T1osi 0.4165
T1msi 0.6705
T2osi 0.6873
T2msi 0.6257
T1oal 0.5835
T1mal 0.3295
T2oal 0.3127
T2mal 0.3743

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.056(3) 0.070(3)
M1nao2 -0.161(4) 0.056(4)
M1cao1 -0.111(7) 0.05(2)
M1cao2 0.014(13) -0.014(7)
M2cao1 0.173(7) -0.11(2)
M2cao2 0.151(14) -0.024(8)
T1osio1 0.4484 -0.0183
T1osio2 0.0528 -0.0339
T1msio1 -0.3776 0.1822
T1msio2 -0.0454 0.0863
T2osio1 0.3331 -0.0244
T2osio2 -0.0719 0.01
T2msio1 0.4197 0.0569
T2msio2 -0.1078 -0.0332
T1oalo1 -0.4484 0.0183
T1oalo2 -0.0528 0.0339
T1malo1 0.3776 -0.1822
T1malo2 0.0454 -0.0863
T2oalo1 -0.3331 0.0244
T2oalo2 0.0719 -0.01
T2malo1 -0.4197 -0.0569
T2malo2 0.1078 0.0332

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.0017(3) 0.0005(4)
M1nay1 0.0050(6) -0.0274(9)
M1naz1 -0.0046(5) 0.0101(9)
M1nax2 -0.0022(3) -0.0047(3)
M1nay2 -0.0048(6) 0.0003(5)
M1naz2 0.0033(5) -0.0013(4)
M1cax1 -0.0017(3) 0.0005(4)
M1cay1 0.0050(6) -0.0274(9)
M1caz1 -0.0046(5) 0.0101(9)
M1cax2 -0.0022(3) -0.0047(3)
M1cay2 -0.0048(6) 0.0003(5)
M1caz2 0.0033(5) -0.0013(4)
M2cax1 -0.00466(15) 0.0023(3)
M2cay1 -0.00299(10) -0.0041(2)
M2caz1 0.00098(13) -0.0008(3)
M2cax2 0.0016(3) -0.0019(3)
M2cay2 0.0027(2) 0.00006(16)
M2caz2 -0.0012(2) -0.00077(17)
T1osix1 -0.00227(5) -0.00614(5)
T1osiy1 0.00199(3) 0.00948(3)
T1osiz1 0.00339(3) 0.00106(3)
T1osix2 0.00021(8) -0.00361(8)
T1osiy2 0.00126(4) 0.00065(4)
T1osiz2 -0.00066(5) -0.00114(5)
T1msix1 -0.00283(5) 0.00701(5)
T1msiy1 -0.00112(3) 0.00893(3)
T1msiz1 0.00293(3) -0.00094(3)
T1msix2 -0.00014(8) -0.00275(8)
T1msiy2 0.00001(4) 0.00003(4)
T1msiz2 -0.00054(5) -0.00061(5)
T2osix1 -0.00452(5) 0.00247(5)
T2osiy1 -0.00270(3) 0.00577(3)
T2osiz1 0.00134(3) -0.00164(3)
T2osix2 -0.00106(8) -0.00305(8)
T2osiy2 -0.00013(4) 0.00042(4)
T2osiz2 0.00067(5) -0.00121(5)
T2msix1 -0.00266(5) 0.00465(5)
T2msiy1 0.00262(3) -0.00693(3)
T2msiz1 0.00299(3) 0.00008(3)
T2msix2 -0.00138(8) -0.00304(8)
T2msiy2 -0.00055(4) 0.00059(4)
T2msiz2 0.00030(5) -0.00064(5)
T1oalx1 -0.00227(5) -0.00614(5)
T1oaly1 0.00199(3) 0.00948(3)
T1oalz1 0.00339(3) 0.00106(3)
T1oalx2 0.00021(8) -0.00361(8)
T1oaly2 0.00126(4) 0.00065(4)
T1oalz2 -0.00066(5) -0.00114(5)
T1malx1 -0.00283(5) 0.00701(5)
T1maly1 -0.00112(3) 0.00893(3)
T1malz1 0.00293(3) -0.00094(3)
T1malx2 -0.00014(8) -0.00275(8)
T1maly2 0.00001(4) 0.00003(4)
T1malz2 -0.00054(5) -0.00061(5)
T2oalx1 -0.00452(5) 0.00247(5)
T2oaly1 -0.00270(3) 0.00577(3)
T2oalz1 0.00134(3) -0.00164(3)
T2oalx2 -0.00106(8) -0.00305(8)
T2oaly2 -0.00013(4) 0.00042(4)
T2oalz2 0.00067(5) -0.00121(5)
T2malx1 -0.00266(5) 0.00465(5)
T2maly1 0.00262(3) -0.00693(3)
T2malz1 0.00299(3) 0.00008(3)
T2malx2 -0.00138(8) -0.00304(8)
T2maly2 -0.00055(4) 0.00059(4)
T2malz2 0.00030(5) -0.00064(5)
Odmx1 0.00864(12) 0.00210(12)
Odmy1 0.00214(7) 0.00921(7)
Odmz1 0.00160(7) -0.00130(7)
Odmx2 0.00035(17) -0.00261(18)
Odmy2 -0.00067(9) -0.00049(10)
Odmz2 -0.00062(11) -0.00193(11)
Oa2x1 -0.00279(11) -0.00391(11)
Oa2y1 0.00091(6) 0.00802(6)
Oa2z1 -0.00017(7) 0.00006(7)
Oa2x2 -0.00355(17) -0.00303(17)
Oa2y2 -0.00038(9) 0.00067(9)
Oa2z2 0.00024(10) -0.00163(10)
Odox1 -0.00900(12) 0.00522(12)
Odoy1 0.00160(6) -0.00975(7)
Odoz1 -0.00096(7) 0.00003(7)
Odox2 -0.00059(17) -0.00504(18)
Odoy2 0.00046(9) 0.00110(9)
Odoz2 0.00161(11) -0.00033(11)
Oa1x1 -0.01004(13) -0.00165(13)
Oa1y1 -0.00111(7) 0.01405(7)
Oa1z1 -0.00186(7) 0.00165(7)
Oa1x2 0.00172(19) -0.00433(18)
Oa1y2 0.00172(10) -0.00064(10)
Oa1z2 -0.00049(11) -0.00052(11)
Obmx1 -0.00222(13) 0.01010(13)
Obmy1 -0.00155(7) -0.00090(7)
Obmz1 0.01018(8) 0.00385(8)
Obmx2 -0.00075(18) 0.00058(18)
Obmy2 0.00170(10) -0.00048(10)
Obmz2 -0.00117(12) 0.00136(12)
Obox1 -0.00740(12) 0.00478(12)
Oboy1 -0.00109(6) -0.00633(6)
Oboz1 0.00417(7) 0.00017(7)
Obox2 0.00086(18) -0.00462(18)
Oboy2 -0.00228(9) 0.00173(9)
Oboz2 0.00027(11) -0.00219(11)
Ocmx1 0.00029(13) 0.01360(12)
Ocmy1 -0.00502(7) 0.01207(7)
Ocmz1 0.00327(7) -0.00517(7)
Ocmx2 -0.00322(18) -0.00384(18)
Ocmy2 -0.00068(10) 0.00071(10)
Ocmz2 -0.00158(11) -0.00034(11)
Ocox1 0.00140(12) -0.01081(12)
Ocoy1 0.00670(7) 0.00958(7)
Ocoz1 0.00526(7) 0.00147(7)
Ocox2 0.00139(18) -0.00319(17)
Ocoy2 0.00239(10) 0.00038(9)
Ocoz2 -0.00030(11) -0.00163(11)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0020(6) 0.0001(7)
M1naU221 0.006(2) -0.0116(19)
M1naU331 0.0004(16) -0.007(3)
M1naU121 0.0013(8) -0.0064(8)
M1naU131 -0.0013(7) 0.0041(8)
M1naU231 -0.0002(17) 0.0080(19)
M1naU112 -0.0021(8) 0.0000(8)
M1naU222 0.014(2) 0.006(2)
M1naU332 -0.0048(19) 0.0003(17)
M1naU122 -0.0060(8) -0.0026(8)
M1naU132 0.0019(8) 0.0007(8)
M1naU232 0.0023(15) -0.0036(16)
M1caU111 -0.0020(6) 0.0001(7)
M1caU221 0.006(2) -0.0116(19)
M1caU331 0.0004(16) -0.007(3)
M1caU121 0.0013(8) -0.0064(8)
M1caU131 -0.0013(7) 0.0041(8)
M1caU231 -0.0002(17) 0.0080(19)
M1caU112 -0.0021(8) 0.0000(8)
M1caU222 0.014(2) 0.006(2)
M1caU332 -0.0048(19) 0.0003(17)
M1caU122 -0.0060(8) -0.0026(8)
M1caU132 0.0019(8) 0.0007(8)
M1caU232 0.0023(15) -0.0036(16)
M2caU111 -0.0001(4) 0.0015(8)
M2caU221 -0.0026(6) 0.0180(14)
M2caU331 -0.0026(6) 0.0074(12)
M2caU121 -0.0007(3) 0.0038(7)
M2caU131 0.0008(4) -0.0005(7)
M2caU231 0.0021(4) -0.0072(10)
M2caU112 -0.0012(9) 0.0000(8)
M2caU222 -0.0082(11) -0.0033(9)
M2caU332 -0.0024(11) -0.0019(10)
M2caU122 -0.0010(7) 0.0002(6)
M2caU132 0.0008(8) 0.0012(7)
M2caU232 0.0016(8) 0.0035(7)
T1osiU111 0.00022(19) 0.00004(19)
T1osiU221 0.00067(17) -0.00098(16)
T1osiU331 -0.0012(2) 0.00038(19)
T1osiU121 -0.00102(14) 0.00001(14)
T1osiU131 -0.00024(16) 0.00018(16)
T1osiU231 -0.00065(14) -0.00007(14)
T1osiU112 0.0000(3) -0.0003(3)
T1osiU222 0.0018(3) -0.0003(3)
T1osiU332 -0.0001(3) 0.0000(3)
T1osiU122 -0.0010(2) 0.0001(2)
T1osiU132 -0.0002(3) 0.0001(3)
T1osiU232 -0.0001(2) -0.0002(2)
T1msiU111 -0.00001(19) -0.00001(18)
T1msiU221 -0.00050(16) 0.00133(16)
T1msiU331 0.00021(19) 0.00036(19)
T1msiU121 -0.00067(14) 0.00012(13)
T1msiU131 0.00029(16) 0.00035(16)
T1msiU231 -0.00016(14) 0.00015(13)
T1msiU112 0.0002(3) 0.0004(3)
T1msiU222 0.0017(3) 0.0001(3)
T1msiU332 -0.0004(3) -0.0007(3)
T1msiU122 0.0006(2) 0.0003(2)
T1msiU132 -0.0002(3) 0.0001(3)
T1msiU232 -0.0004(2) 0.0002(2)
T2osiU111 -0.00033(19) -0.00075(18)
T2osiU221 -0.00012(15) 0.00060(15)
T2osiU331 0.0013(2) -0.00037(19)
T2osiU121 -0.00022(13) -0.00035(13)
T2osiU131 0.00001(16) 0.00002(16)
T2osiU231 -0.00097(14) -0.00036(13)
T2osiU112 -0.0004(3) 0.0003(3)
T2osiU222 0.0007(2) 0.0003(2)
T2osiU332 0.0009(4) -0.0002(3)
T2osiU122 0.0000(2) 0.0002(2)
T2osiU132 0.0002(3) 0.0001(3)
T2osiU232 -0.0006(2) 0.0002(2)
T2msiU111 0.00026(19) 0.00019(18)
T2msiU221 -0.00136(16) -0.00032(15)
T2msiU331 0.00055(19) 0.00021(19)
T2msiU121 0.00067(13) 0.00018(13)
T2msiU131 -0.00002(16) 0.00037(16)
T2msiU231 -0.00032(14) 0.00022(13)
T2msiU112 -0.0006(3) 0.0000(3)
T2msiU222 0.0011(3) 0.0001(3)
T2msiU332 -0.0001(3) -0.0004(3)
T2msiU122 -0.0007(2) -0.0001(2)
T2msiU132 -0.0003(3) -0.0001(3)
T2msiU232 -0.0001(2) 0.0000(2)
T1oalU111 0.00022(19) 0.00004(19)
T1oalU221 0.00067(17) -0.00098(16)
T1oalU331 -0.0012(2) 0.00038(19)
T1oalU121 -0.00102(14) 0.00001(14)
T1oalU131 -0.00024(16) 0.00018(16)
T1oalU231 -0.00065(14) -0.00007(14)
T1oalU112 0.0000(3) -0.0003(3)
T1oalU222 0.0018(3) -0.0003(3)
T1oalU332 -0.0001(3) 0.0000(3)
T1oalU122 -0.0010(2) 0.0001(2)
T1oalU132 -0.0002(3) 0.0001(3)
T1oalU232 -0.0001(2) -0.0002(2)
T1malU111 -0.00001(19) -0.00001(18)
T1malU221 -0.00050(16) 0.00133(16)
T1malU331 0.00021(19) 0.00036(19)
T1malU121 -0.00067(14) 0.00012(13)
T1malU131 0.00029(16) 0.00035(16)
T1malU231 -0.00016(14) 0.00015(13)
T1malU112 0.0002(3) 0.0004(3)
T1malU222 0.0017(3) 0.0001(3)
T1malU332 -0.0004(3) -0.0007(3)
T1malU122 0.0006(2) 0.0003(2)
T1malU132 -0.0002(3) 0.0001(3)
T1malU232 -0.0004(2) 0.0002(2)
T2oalU111 -0.00033(19) -0.00075(18)
T2oalU221 -0.00012(15) 0.00060(15)
T2oalU331 0.0013(2) -0.00037(19)
T2oalU121 -0.00022(13) -0.00035(13)
T2oalU131 0.00001(16) 0.00002(16)
T2oalU231 -0.00097(14) -0.00036(13)
T2oalU112 -0.0004(3) 0.0003(3)
T2oalU222 0.0007(2) 0.0003(2)
T2oalU332 0.0009(4) -0.0002(3)
T2oalU122 0.0000(2) 0.0002(2)
T2oalU132 0.0002(3) 0.0001(3)
T2oalU232 -0.0006(2) 0.0002(2)
T2malU111 0.00026(19) 0.00019(18)
T2malU221 -0.00136(16) -0.00032(15)
T2malU331 0.00055(19) 0.00021(19)
T2malU121 0.00067(13) 0.00018(13)
T2malU131 -0.00002(16) 0.00037(16)
T2malU231 -0.00032(14) 0.00022(13)
T2malU112 -0.0006(3) 0.0000(3)
T2malU222 0.0011(3) 0.0001(3)
T2malU332 -0.0001(3) -0.0004(3)
T2malU122 -0.0007(2) -0.0001(2)
T2malU132 -0.0003(3) -0.0001(3)
T2malU232 -0.0001(2) 0.0000(2)
OdmU111 0.0001(5) 0.0026(5)
OdmU221 -0.0010(5) 0.0003(4)
OdmU331 0.0001(5) -0.0004(5)
OdmU121 -0.0001(4) 0.0008(4)
OdmU131 -0.0002(4) -0.0019(4)
OdmU231 -0.0018(4) -0.0007(4)
OdmU112 -0.0003(8) 0.0013(8)
OdmU222 0.0023(7) 0.0002(7)
OdmU332 0.0004(9) -0.0021(9)
OdmU122 0.0005(6) -0.0004(6)
OdmU132 -0.0012(7) 0.0004(7)
OdmU232 -0.0014(6) 0.0007(6)
Oa2U111 0.0000(5) -0.0027(5)
Oa2U221 0.0001(4) 0.0013(4)
Oa2U331 -0.0001(5) -0.0001(5)
Oa2U121 -0.0022(3) 0.0003(3)
Oa2U131 0.0002(4) -0.0008(4)
Oa2U231 -0.0020(3) 0.0006(3)
Oa2U112 -0.0003(8) -0.0001(8)
Oa2U222 0.0004(6) 0.0003(6)
Oa2U332 0.0002(8) 0.0009(8)
Oa2U122 0.0007(5) 0.0004(5)
Oa2U132 0.0008(7) -0.0003(7)
Oa2U232 0.0002(6) 0.0001(6)
OdoU111 -0.0003(5) 0.0003(5)
OdoU221 -0.0021(4) 0.0006(4)
OdoU331 0.0004(5) 0.0002(5)
OdoU121 0.0017(4) -0.0010(4)
OdoU131 -0.0008(4) 0.0003(4)
OdoU231 0.0002(4) 0.0015(4)
OdoU112 -0.0006(8) -0.0030(8)
OdoU222 0.0013(7) -0.0013(6)
OdoU332 -0.0001(9) 0.0002(9)
OdoU122 -0.0008(6) 0.0008(6)
OdoU132 -0.0016(7) 0.0003(7)
OdoU232 -0.0008(6) 0.0003(6)
Oa1U111 -0.0032(6) 0.0056(5)
Oa1U221 -0.0020(5) 0.0006(5)
Oa1U331 0.0002(5) 0.0014(5)
Oa1U121 -0.0039(4) -0.0011(4)
Oa1U131 -0.0008(5) 0.0022(4)
Oa1U231 -0.0016(4) 0.0001(4)
Oa1U112 0.0001(8) -0.0008(9)
Oa1U222 0.0035(7) 0.0003(7)
Oa1U332 -0.0012(8) 0.0000(8)
Oa1U122 0.0001(6) 0.0013(6)
Oa1U132 -0.0001(7) 0.0000(7)
Oa1U232 0.0004(6) 0.0000(6)
ObmU111 0.0031(5) 0.0030(5)
ObmU221 -0.0024(4) 0.0021(5)
ObmU331 0.0028(7) 0.0084(6)
ObmU121 -0.0004(4) 0.0013(4)
ObmU131 0.0033(5) 0.0061(5)
ObmU231 0.0004(4) 0.0008(4)
ObmU112 -0.0006(9) 0.0006(8)
ObmU222 -0.0021(7) -0.0015(7)
ObmU332 0.0026(10) -0.0029(10)
ObmU122 0.0001(6) 0.0011(6)
ObmU132 0.0007(8) -0.0001(8)
ObmU232 -0.0008(7) 0.0033(7)
OboU111 -0.0003(5) 0.0006(5)
OboU221 -0.0015(4) -0.0001(4)
OboU331 0.0035(6) 0.0001(5)
OboU121 0.0023(4) -0.0004(4)
OboU131 0.0015(5) 0.0007(5)
OboU231 0.0003(4) 0.0002(4)
OboU112 -0.0010(8) 0.0018(8)
OboU222 0.0009(7) 0.0004(7)
OboU332 0.0015(9) 0.0037(9)
OboU122 -0.0015(6) 0.0001(6)
OboU132 0.0003(7) 0.0031(7)
OboU232 -0.0018(6) -0.0012(6)
OcmU111 -0.0038(5) 0.0015(5)
OcmU221 0.0026(5) 0.0018(5)
OcmU331 -0.0003(5) 0.0008(5)
OcmU121 0.0004(4) 0.0015(4)
OcmU131 0.0003(4) 0.0006(4)
OcmU231 0.0004(4) 0.0002(4)
OcmU112 0.0016(8) 0.0009(8)
OcmU222 0.0008(7) 0.0016(7)
OcmU332 0.0000(8) -0.0004(9)
OcmU122 0.0015(6) 0.0017(6)
OcmU132 -0.0008(7) -0.0001(7)
OcmU232 -0.0010(6) 0.0008(6)
OcoU111 0.0014(5) 0.0000(5)
OcoU221 0.0012(5) -0.0024(5)
OcoU331 0.0011(5) -0.0006(5)
OcoU121 -0.0002(4) 0.0014(4)
OcoU131 0.0018(4) -0.0010(4)
OcoU231 -0.0003(4) 0.0004(4)
OcoU112 -0.0003(8) 0.0003(8)
OcoU222 -0.0009(6) 0.0011(7)
OcoU332 0.0001(9) -0.0003(9)
OcoU122 -0.0020(6) 0.0019(6)
OcoU132 -0.0009(7) -0.0001(7)
OcoU232 -0.0016(6) 0.0018(6)

Dul-15-6A

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An64 Ab35 Or1 [ Help ]

Structural Formula Sum: Ca0.64 Na0.36 Al1.64 Si2.36 O8 [ Help ]

Formula weight: 272.5 Da [ Help ]

Compound Source: Duluth, MN, USA [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1,x2,x3+1/2,x4+1/2
4 -x1,-x2,-x3+1/2,-x4+1/2
5 x1+1/2,x2+1/2,x3,x4+1/2
6 -x1+1/2,-x2+1/2,-x3,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1684(3) Å [ Help ]

b: 12.8620(2) Å [ Help ]

c: 14.2016(2) Å [ Help ]

α: 93.5396(7) ° [ Help ]

β: 116.1820(6) ° [ Help ]

γ: 90.236(3) ° [ Help ]

Volume: 1335.59(6) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.038820 0.065080 -0.167260

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.338 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 12249 [ Help ]

Nb. of observed reflections: 7543 [ Help ]

Intense reflections threshold: I>σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0307 [ Help ]

wR(obs): 0.0953 [ Help ]

R(all): 0.0490 [ Help ]

wR(all): 0.0997 [ Help ]

S(all): 1.33 [ Help ]

S(obs): 1.65 [ Help ]

Nb. of reflections: 12249 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0305 [ Help ]

Δ/σ(mean): 0.0039 [ Help ]

Δρ(max): 0.82 e_Å-3 [ Help ]

Δρ(min): -0.51 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26621(11) -0.0121(3) 0.0823(2) Uani 0.0226(5) 8 0.36 d ? ? ?
M1ca Ca 0.26621(11) -0.0121(3) 0.0823(2) Uani 0.0226(5) 8 0.207(5) d ? ? ?
M2ca Ca 0.27071(7) 0.03150(5) 0.04657(8) Uani 0.01313(19) 8 0.433(5) d ? ? ?
T1osi Si 0.49422(3) 0.337024(15) -0.107269(16) Uani 0.00619(7) 8 0.443 d ? ? ?
T1msi Si 0.50285(3) 0.317151(15) 0.115774(16) Uani 0.00655(7) 8 0.6419 d ? ? ?
T2osi Si 0.68406(3) 0.108710(15) 0.157831(17) Uani 0.00696(7) 8 0.6622 d ? ? ?
T2msi Si 0.18046(3) 0.378931(15) 0.178696(16) Uani 0.00665(7) 8 0.6129 d ? ? ?
T1oal Al 0.49422(3) 0.337024(15) -0.107269(16) Uani 0.00619(7) 8 0.557 d ? ? ?
T1mal Al 0.50285(3) 0.317151(15) 0.115774(16) Uani 0.00655(7) 8 0.3581 d ? ? ?
T2oal Al 0.68406(3) 0.108710(15) 0.157831(17) Uani 0.00696(7) 8 0.3378 d ? ? ?
T2mal Al 0.18046(3) 0.378931(15) 0.178696(16) Uani 0.00665(7) 8 0.3871 d ? ? ?
Odm O 0.69045(8) 0.36624(5) 0.21606(5) Uani 0.0175(2) 8 1 d ? ? ?
Oa2 O 0.57788(7) -0.00820(4) 0.13886(4) Uani 0.00935(17) 8 1 d ? ? ?
Odo O 0.30184(8) 0.39369(4) 0.30900(4) Uani 0.01337(18) 8 1 d ? ? ?
Oa1 O 0.49830(8) 0.37260(4) 0.01082(4) Uani 0.0149(2) 8 1 d ? ? ?
Obm O 0.31605(8) 0.35351(5) 0.12226(6) Uani 0.0197(2) 8 1 d ? ? ?
Obo O 0.81135(8) 0.10301(5) 0.09365(5) Uani 0.0144(2) 8 1 d ? ? ?
Ocm O 0.51266(7) 0.18789(4) 0.10582(4) Uani 0.01338(18) 8 1 d ? ? ?
Oco O 0.48719(8) 0.21004(4) -0.14068(4) Uani 0.01252(18) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0049(2) 0.0434(10) 0.0151(7) -0.0042(3) 0.0031(3) -0.0183(7)
M1ca Ca 0.0049(2) 0.0434(10) 0.0151(7) -0.0042(3) 0.0031(3) -0.0183(7)
M2ca Ca 0.0079(2) 0.0173(3) 0.0104(3) 0.00363(17) 0.00113(17) -0.00403(19)
T1osi Si 0.00520(9) 0.00795(9) 0.00444(10) -0.00162(7) 0.00122(7) 0.00078(7)
T1msi Si 0.00606(9) 0.00854(9) 0.00393(10) 0.00236(7) 0.00120(7) 0.00031(7)
T2osi Si 0.00543(10) 0.00588(9) 0.00781(10) 0.00031(7) 0.00137(8) 0.00003(7)
T2msi Si 0.00522(9) 0.00650(9) 0.00679(10) 0.00048(7) 0.00123(8) 0.00137(7)
T1oal Al 0.00520(9) 0.00795(9) 0.00444(10) -0.00162(7) 0.00122(7) 0.00078(7)
T1mal Al 0.00606(9) 0.00854(9) 0.00393(10) 0.00236(7) 0.00120(7) 0.00031(7)
T2oal Al 0.00543(10) 0.00588(9) 0.00781(10) 0.00031(7) 0.00137(8) 0.00003(7)
T2mal Al 0.00522(9) 0.00650(9) 0.00679(10) 0.00048(7) 0.00123(8) 0.00137(7)
Odm O 0.0132(3) 0.0146(3) 0.0134(3) 0.0023(2) -0.0037(2) -0.0032(2)
Oa2 O 0.0087(2) 0.0088(2) 0.0087(2) 0.00032(18) 0.00212(20) 0.00177(17)
Odo O 0.0117(2) 0.0121(2) 0.0090(3) -0.00020(19) -0.0021(2) 0.00071(18)
Oa1 O 0.0212(3) 0.0176(3) 0.0081(3) 0.0018(2) 0.0082(2) 0.00227(19)
Obm O 0.0142(3) 0.0166(3) 0.0318(4) 0.0005(2) 0.0138(3) -0.0034(2)
Obo O 0.0131(3) 0.0115(2) 0.0203(3) -0.00149(19) 0.0094(2) -0.0013(2)
Ocm O 0.0117(2) 0.0141(2) 0.0100(3) 0.00436(19) 0.0010(2) -0.00146(19)
Oco O 0.0113(2) 0.0141(2) 0.0106(3) -0.00221(19) 0.0034(2) 0.00121(19)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.36
M1ca 0.207(5)
M2ca 0.433(5)
T1osi 0.443
T1msi 0.6419
T2osi 0.6622
T2msi 0.6129
T1oal 0.557
T1mal 0.3581
T2oal 0.3378
T2mal 0.3871

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.0576(16) 0.0486(17)
M1nao2 -0.1050(17) 0.0331(17)
M1cao1 -0.083(4) 0.085(8)
M1cao2 0.044(5) -0.010(4)
M2cao1 0.148(4) -0.125(8)
M2cao2 0.064(5) -0.017(4)
T1osio1 0.4593 0.0189
T1osio2 0.0311 -0.0293
T1msio1 -0.3854 0.1295
T1msio2 -0.0408 0.056
T2osio1 0.3528 -0.0185
T2osio2 -0.058 0.0069
T2msio1 0.4169 0.0404
T2msio2 -0.0806 -0.018
T1oalo1 -0.4593 -0.0189
T1oalo2 -0.0311 0.0293
T1malo1 0.3854 -0.1295
T1malo2 0.0408 -0.056
T2oalo1 -0.3528 0.0185
T2oalo2 0.058 -0.0069
T2malo1 -0.4169 -0.0404
T2malo2 0.0806 0.018

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.00221(12) 0.00237(17)
M1nay1 0.0072(3) -0.0223(5)
M1naz1 -0.0056(2) 0.0070(4)
M1nax2 -0.00176(12) -0.00394(12)
M1nay2 -0.0002(3) -0.0008(3)
M1naz2 0.0005(2) -0.0009(2)
M1cax1 -0.00221(12) 0.00237(17)
M1cay1 0.0072(3) -0.0223(5)
M1caz1 -0.0056(2) 0.0070(4)
M1cax2 -0.00176(12) -0.00394(12)
M1cay2 -0.0002(3) -0.0008(3)
M1caz2 0.0005(2) -0.0009(2)
M2cax1 -0.00470(7) 0.00195(12)
M2cay1 -0.00330(5) -0.00209(9)
M2caz1 0.00092(7) -0.00239(15)
M2cax2 0.00110(10) -0.00262(9)
M2cay2 0.00186(7) 0.00000(7)
M2caz2 -0.00185(11) -0.00030(8)
T1osix1 -0.00250(3) -0.00558(3)
T1osiy1 0.002304(17) 0.008460(18)
T1osiz1 0.003819(17) 0.000971(17)
T1osix2 0.00024(3) -0.00355(3)
T1osiy2 0.00103(2) 0.00062(2)
T1osiz2 -0.00061(2) -0.00103(2)
T1msix1 -0.00314(3) 0.00636(3)
T1msiy1 -0.001343(17) 0.007866(18)
T1msiz1 0.003201(16) -0.000798(17)
T1msix2 -0.00021(3) -0.00283(3)
T1msiy2 -0.00004(2) 0.00024(2)
T1msiz2 -0.00035(2) -0.00058(2)
T2osix1 -0.00485(3) 0.00255(3)
T2osiy1 -0.002973(16) 0.005162(17)
T2osiz1 0.001281(17) -0.001376(17)
T2osix2 -0.00083(3) -0.00313(3)
T2osiy2 -0.00007(2) 0.000441(19)
T2osiz2 0.00052(2) -0.00099(2)
T2msix1 -0.00331(3) 0.00371(3)
T2msiy1 0.002865(17) -0.006066(17)
T2msiz1 0.002990(17) -0.000054(17)
T2msix2 -0.00122(3) -0.00310(3)
T2msiy2 -0.00043(2) 0.00057(2)
T2msiz2 0.00032(2) -0.00059(2)
T1oalx1 -0.00250(3) -0.00558(3)
T1oaly1 0.002304(17) 0.008460(18)
T1oalz1 0.003819(17) 0.000971(17)
T1oalx2 0.00024(3) -0.00355(3)
T1oaly2 0.00103(2) 0.00062(2)
T1oalz2 -0.00061(2) -0.00103(2)
T1malx1 -0.00314(3) 0.00636(3)
T1maly1 -0.001343(17) 0.007866(18)
T1malz1 0.003201(16) -0.000798(17)
T1malx2 -0.00021(3) -0.00283(3)
T1maly2 -0.00004(2) 0.00024(2)
T1malz2 -0.00035(2) -0.00058(2)
T2oalx1 -0.00485(3) 0.00255(3)
T2oaly1 -0.002973(16) 0.005162(17)
T2oalz1 0.001281(17) -0.001376(17)
T2oalx2 -0.00083(3) -0.00313(3)
T2oaly2 -0.00007(2) 0.000441(19)
T2oalz2 0.00052(2) -0.00099(2)
T2malx1 -0.00331(3) 0.00371(3)
T2maly1 0.002865(17) -0.006066(17)
T2malz1 0.002990(17) -0.000054(17)
T2malx2 -0.00122(3) -0.00310(3)
T2maly2 -0.00043(2) 0.00057(2)
T2malz2 0.00032(2) -0.00059(2)
Odmx1 0.00869(8) 0.00257(8)
Odmy1 0.00254(5) 0.00824(5)
Odmz1 0.00202(5) -0.00104(4)
Odmx2 0.00029(8) -0.00262(8)
Odmy2 -0.00057(5) -0.00017(5)
Odmz2 -0.00044(5) -0.00148(5)
Oa2x1 -0.00238(7) -0.00246(7)
Oa2y1 0.00065(4) 0.00709(4)
Oa2z1 -0.00027(4) 0.00034(4)
Oa2x2 -0.00286(8) -0.00323(8)
Oa2y2 -0.00034(5) 0.00066(5)
Oa2z2 0.00023(5) -0.00134(5)
Odox1 -0.00908(7) 0.00398(7)
Odoy1 0.00172(4) -0.00867(5)
Odoz1 -0.00123(4) -0.00009(4)
Odox2 -0.00058(8) -0.00471(8)
Odoy2 0.00048(5) 0.00101(5)
Odoz2 0.00125(5) -0.00041(5)
Oa1x1 -0.01020(8) -0.00104(8)
Oa1y1 -0.00119(5) 0.01224(5)
Oa1z1 -0.00178(4) 0.00124(4)
Oa1x2 0.00126(9) -0.00377(9)
Oa1y2 0.00139(5) -0.00026(5)
Oa1z2 -0.00039(5) -0.00052(5)
Obmx1 -0.00320(8) 0.00840(8)
Obmy1 -0.00147(5) -0.00069(5)
Obmz1 0.01001(5) 0.00309(5)
Obmx2 -0.00078(9) -0.00048(9)
Obmy2 0.00126(5) -0.00019(5)
Obmz2 -0.00087(6) 0.00109(6)
Obox1 -0.00839(7) 0.00464(8)
Oboy1 -0.00090(4) -0.00541(4)
Oboz1 0.00393(5) 0.00043(5)
Obox2 0.00042(8) -0.00412(8)
Oboy2 -0.00189(5) 0.00146(5)
Oboz2 0.00005(5) -0.00158(5)
Ocmx1 0.00040(7) 0.01224(8)
Ocmy1 -0.00533(4) 0.01025(5)
Ocmz1 0.00376(4) -0.00458(4)
Ocmx2 -0.00287(8) -0.00390(8)
Ocmy2 -0.00053(5) 0.00071(5)
Ocmz2 -0.00135(5) -0.00035(5)
Ocox1 0.00098(7) -0.00921(8)
Ocoy1 0.00703(4) 0.00865(5)
Ocoz1 0.00579(4) 0.00149(4)
Ocox2 0.00119(8) -0.00323(8)
Ocoy2 0.00188(5) 0.00037(5)
Ocoz2 -0.00035(5) -0.00135(5)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0007(3) 0.0010(3)
M1naU221 0.0092(13) -0.0049(15)
M1naU331 0.0019(8) -0.0007(11)
M1naU121 0.0025(4) -0.0047(4)
M1naU131 -0.0008(3) 0.0028(4)
M1naU231 -0.0027(9) 0.0027(11)
M1naU112 -0.0006(3) 0.0006(3)
M1naU222 0.0178(12) 0.0072(12)
M1naU332 -0.0008(8) 0.0026(8)
M1naU122 -0.0029(4) -0.0022(4)
M1naU132 0.0012(3) 0.0010(3)
M1naU232 -0.0035(8) -0.0034(8)
M1caU111 -0.0007(3) 0.0010(3)
M1caU221 0.0092(13) -0.0049(15)
M1caU331 0.0019(8) -0.0007(11)
M1caU121 0.0025(4) -0.0047(4)
M1caU131 -0.0008(3) 0.0028(4)
M1caU231 -0.0027(9) 0.0027(11)
M1caU112 -0.0006(3) 0.0006(3)
M1caU222 0.0178(12) 0.0072(12)
M1caU332 -0.0008(8) 0.0026(8)
M1caU122 -0.0029(4) -0.0022(4)
M1caU132 0.0012(3) 0.0010(3)
M1caU232 -0.0035(8) -0.0034(8)
M2caU111 -0.00073(19) 0.0026(3)
M2caU221 -0.0022(3) 0.0105(4)
M2caU331 -0.0029(3) 0.0040(4)
M2caU121 -0.00062(16) 0.0031(2)
M2caU131 0.00028(16) 0.0001(2)
M2caU231 0.00181(18) -0.0035(3)
M2caU112 -0.0050(3) -0.0007(3)
M2caU222 -0.0086(4) -0.0024(4)
M2caU332 -0.0068(4) -0.0014(4)
M2caU122 -0.0011(2) -0.0003(2)
M2caU132 -0.0010(2) 0.0005(2)
M2caU232 0.0023(3) 0.0020(3)
T1osiU111 0.00067(9) 0.00038(10)
T1osiU221 0.00118(10) -0.00096(10)
T1osiU331 -0.00034(10) 0.00038(10)
T1osiU121 -0.00074(8) 0.00025(8)
T1osiU131 0.00023(8) 0.00004(8)
T1osiU231 -0.00038(8) -0.00007(8)
T1osiU112 -0.00040(12) -0.00047(12)
T1osiU222 0.00027(13) -0.00095(13)
T1osiU332 -0.00042(15) -0.00032(15)
T1osiU122 -0.00041(10) 0.00037(10)
T1osiU132 -0.00006(11) 0.00001(11)
T1osiU232 -0.00047(11) -0.00021(11)
T1msiU111 0.00019(9) 0.00013(9)
T1msiU221 -0.00037(10) 0.00118(10)
T1msiU331 0.00039(10) 0.00019(10)
T1msiU121 -0.00066(8) 0.00002(8)
T1msiU131 0.00031(8) 0.00033(8)
T1msiU231 -0.00030(8) 0.00031(8)
T1msiU112 -0.00009(12) 0.00020(12)
T1msiU222 0.00018(13) 0.00026(13)
T1msiU332 -0.00052(14) -0.00029(14)
T1msiU122 0.00011(10) 0.00029(10)
T1msiU132 -0.00014(11) -0.00006(11)
T1msiU232 -0.00065(10) -0.00015(10)
T2osiU111 -0.00013(9) -0.00034(9)
T2osiU221 -0.00003(9) 0.00050(9)
T2osiU331 0.00130(10) -0.00047(10)
T2osiU121 -0.00022(8) -0.00016(7)
T2osiU131 0.00009(8) 0.00014(8)
T2osiU231 -0.00107(7) -0.00016(7)
T2osiU112 -0.00058(12) 0.00010(12)
T2osiU222 -0.00018(12) 0.00033(12)
T2osiU332 0.00091(15) 0.00034(15)
T2osiU122 -0.00034(10) 0.00015(10)
T2osiU132 0.00011(11) 0.00014(11)
T2osiU232 -0.00064(10) -0.00011(11)
T2msiU111 0.00026(9) 0.00034(9)
T2msiU221 -0.00096(9) -0.00069(9)
T2msiU331 0.00051(10) 0.00011(10)
T2msiU121 0.00052(7) -0.00012(8)
T2msiU131 -0.00022(8) 0.00032(8)
T2msiU231 -0.00012(8) 0.00020(8)
T2msiU112 -0.00041(12) 0.00017(12)
T2msiU222 0.00005(12) 0.00019(13)
T2msiU332 -0.00003(15) -0.00003(15)
T2msiU122 -0.00017(10) -0.00012(10)
T2msiU132 -0.00020(11) 0.00013(11)
T2msiU232 -0.00022(11) 0.00002(11)
T1oalU111 0.00067(9) 0.00038(10)
T1oalU221 0.00118(10) -0.00096(10)
T1oalU331 -0.00034(10) 0.00038(10)
T1oalU121 -0.00074(8) 0.00025(8)
T1oalU131 0.00023(8) 0.00004(8)
T1oalU231 -0.00038(8) -0.00007(8)
T1oalU112 -0.00040(12) -0.00047(12)
T1oalU222 0.00027(13) -0.00095(13)
T1oalU332 -0.00042(15) -0.00032(15)
T1oalU122 -0.00041(10) 0.00037(10)
T1oalU132 -0.00006(11) 0.00001(11)
T1oalU232 -0.00047(11) -0.00021(11)
T1malU111 0.00019(9) 0.00013(9)
T1malU221 -0.00037(10) 0.00118(10)
T1malU331 0.00039(10) 0.00019(10)
T1malU121 -0.00066(8) 0.00002(8)
T1malU131 0.00031(8) 0.00033(8)
T1malU231 -0.00030(8) 0.00031(8)
T1malU112 -0.00009(12) 0.00020(12)
T1malU222 0.00018(13) 0.00026(13)
T1malU332 -0.00052(14) -0.00029(14)
T1malU122 0.00011(10) 0.00029(10)
T1malU132 -0.00014(11) -0.00006(11)
T1malU232 -0.00065(10) -0.00015(10)
T2oalU111 -0.00013(9) -0.00034(9)
T2oalU221 -0.00003(9) 0.00050(9)
T2oalU331 0.00130(10) -0.00047(10)
T2oalU121 -0.00022(8) -0.00016(7)
T2oalU131 0.00009(8) 0.00014(8)
T2oalU231 -0.00107(7) -0.00016(7)
T2oalU112 -0.00058(12) 0.00010(12)
T2oalU222 -0.00018(12) 0.00033(12)
T2oalU332 0.00091(15) 0.00034(15)
T2oalU122 -0.00034(10) 0.00015(10)
T2oalU132 0.00011(11) 0.00014(11)
T2oalU232 -0.00064(10) -0.00011(11)
T2malU111 0.00026(9) 0.00034(9)
T2malU221 -0.00096(9) -0.00069(9)
T2malU331 0.00051(10) 0.00011(10)
T2malU121 0.00052(7) -0.00012(8)
T2malU131 -0.00022(8) 0.00032(8)
T2malU231 -0.00012(8) 0.00020(8)
T2malU112 -0.00041(12) 0.00017(12)
T2malU222 0.00005(12) 0.00019(13)
T2malU332 -0.00003(15) -0.00003(15)
T2malU122 -0.00017(10) -0.00012(10)
T2malU132 -0.00020(11) 0.00013(11)
T2malU232 -0.00022(11) 0.00002(11)
OdmU111 -0.0010(3) 0.0027(3)
OdmU221 -0.0013(3) 0.0007(3)
OdmU331 0.0002(3) 0.0007(3)
OdmU121 -0.0002(2) 0.0004(2)
OdmU131 -0.0004(2) -0.0014(2)
OdmU231 -0.0018(2) -0.0015(2)
OdmU112 -0.0010(3) 0.0006(3)
OdmU222 0.0006(4) -0.0004(4)
OdmU332 0.0015(4) -0.0013(4)
OdmU122 0.0002(3) -0.0007(3)
OdmU132 -0.0017(3) 0.0007(3)
OdmU232 -0.0016(3) 0.0006(3)
Oa2U111 -0.0005(2) -0.0022(3)
Oa2U221 0.0001(2) 0.0019(3)
Oa2U331 0.0000(3) -0.0003(3)
Oa2U121 -0.0022(2) -0.0002(2)
Oa2U131 -0.0001(2) -0.0004(2)
Oa2U231 -0.00204(19) 0.0001(2)
Oa2U112 -0.0016(3) 0.0005(3)
Oa2U222 -0.0003(3) 0.0007(3)
Oa2U332 0.0004(4) -0.0005(4)
Oa2U122 0.0004(2) 0.0004(3)
Oa2U132 -0.0002(3) -0.0002(3)
Oa2U232 -0.0003(3) 0.0005(3)
OdoU111 0.0003(3) 0.0003(3)
OdoU221 -0.0017(3) 0.0011(3)
OdoU331 0.0003(3) -0.0001(3)
OdoU121 0.0013(2) -0.0010(2)
OdoU131 -0.0012(2) 0.0003(2)
OdoU231 -0.0003(2) 0.0010(2)
OdoU112 -0.0016(3) -0.0014(3)
OdoU222 0.0000(3) -0.0007(3)
OdoU332 0.0002(4) 0.0004(4)
OdoU122 -0.0005(3) 0.0006(3)
OdoU132 -0.0015(3) 0.0007(3)
OdoU232 -0.0008(3) 0.0004(3)
Oa1U111 -0.0028(3) 0.0050(3)
Oa1U221 -0.0018(3) -0.0003(3)
Oa1U331 -0.0005(3) 0.0016(3)
Oa1U121 -0.0037(2) -0.0018(3)
Oa1U131 -0.0011(2) 0.0019(2)
Oa1U231 -0.0022(2) -0.0003(2)
Oa1U112 -0.0006(4) -0.0002(4)
Oa1U222 0.0002(4) 0.0004(4)
Oa1U332 -0.0013(4) 0.0000(4)
Oa1U122 -0.0001(3) 0.0016(3)
Oa1U132 -0.0008(3) 0.0004(3)
Oa1U232 -0.0005(3) 0.0006(3)
ObmU111 0.0020(3) 0.0034(3)
ObmU221 -0.0016(3) 0.0017(3)
ObmU331 0.0033(4) 0.0077(4)
ObmU121 -0.0010(2) 0.0007(2)
ObmU131 0.0017(3) 0.0062(3)
ObmU231 -0.0010(3) 0.0005(3)
ObmU112 -0.0004(4) 0.0004(4)
ObmU222 -0.0023(4) -0.0013(4)
ObmU332 0.0026(5) -0.0033(5)
ObmU122 0.0003(3) 0.0005(3)
ObmU132 0.0020(3) -0.0008(3)
ObmU232 -0.0001(3) 0.0023(3)
OboU111 0.0007(3) 0.0005(3)
OboU221 -0.0011(3) -0.0010(3)
OboU331 0.0030(3) -0.0002(3)
OboU121 0.0019(2) -0.0006(2)
OboU131 0.0018(2) 0.0008(2)
OboU231 0.0006(2) 0.0002(2)
OboU112 -0.0024(3) 0.0002(3)
OboU222 -0.0007(3) 0.0006(3)
OboU332 0.0011(4) 0.0026(4)
OboU122 -0.0018(3) -0.0007(3)
OboU132 0.0002(3) 0.0013(3)
OboU232 -0.0020(3) -0.0009(3)
OcmU111 -0.0033(3) 0.0015(3)
OcmU221 0.0021(3) 0.0032(3)
OcmU331 -0.0002(3) -0.0004(3)
OcmU121 0.0002(2) 0.0023(2)
OcmU131 0.0000(2) -0.0002(2)
OcmU231 0.0004(2) 0.0008(2)
OcmU112 -0.0002(3) 0.0010(3)
OcmU222 -0.0014(3) 0.0021(3)
OcmU332 -0.0004(4) 0.0000(4)
OcmU122 0.0002(3) 0.0020(3)
OcmU132 -0.0005(3) -0.0002(3)
OcmU232 -0.0004(3) 0.0009(3)
OcoU111 0.0014(3) 0.0004(3)
OcoU221 0.0007(3) -0.0031(3)
OcoU331 0.0002(3) -0.0005(3)
OcoU121 0.0000(2) 0.0008(2)
OcoU131 0.0016(2) -0.0014(2)
OcoU231 -0.0004(2) -0.0005(2)
OcoU112 -0.0010(3) -0.0002(3)
OcoU222 -0.0029(3) 0.0003(4)
OcoU332 -0.0015(4) -0.0001(4)
OcoU122 -0.0015(3) 0.0009(3)
OcoU132 -0.0011(3) 0.0000(3)
OcoU232 -0.0027(3) 0.0005(3)

Dul-15-6A_neutron

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An64 Ab35 Or1 [ Help ]

Structural Formula Sum: Ca0.918 Na0 Al1.64 Si2.36 O8 [ Help ]

Formula weight: 275.3 Da [ Help ]

Compound Source: Duluth, MN, USA [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1684(3) Å [ Help ]

b: 12.8620(2) Å [ Help ]

c: 14.2016(2) Å [ Help ]

α: 93.5396(7) ° [ Help ]

β: 116.1820(6) ° [ Help ]

γ: 90.236(3) ° [ Help ]

Volume: 1335.59(6) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.038820 0.065080 -0.167260

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

Absorption correction type: sphere [ Help ]

μ: 0.0269 mm-1 [ Help ]

Minimum transmission factor: 0.9449 [ Help ]

Maximum transmission factor: 0.9596 [ Help ]

Absorption correction remarks: C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). #; # #_exptl_absorpt_special_details #; Neutron linear absorption coefficient is wavelength dependent. For each peak, the absorption coefficient mu is calculated as: mu = 0.2650 + 0.0080/1.7982 * wavelength [cm-1] where 0.2650 cm-1 is the absorption coefficient for total scattering; 0.0080 cm-1 is the absorption coefficient for true absorption at 1.7982 A. The value of 0.0269 (mm-1) shown in _exptl_absorpt_coefficient_mu is the sample absorption coefficient for neutron wavelength at 1.0 °A. [ Help ]

Refinement details

Total nb. of reflections: 16387 [ Help ]

Nb. of observed reflections: 14829 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0655 [ Help ]

wR(obs): 0.1916 [ Help ]

R(all): 0.0716 [ Help ]

wR(all): 0.1994 [ Help ]

S(all): 1.41 [ Help ]

S(obs): 1.42 [ Help ]

Nb. of reflections: 16387 [ Help ]

Nb. of parameters: 620 [ Help ]

Number of constraints: 202 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0100000007I2) [ Help ]

Δ/σ(max): 0.0158 [ Help ]

Δ/σ(mean): 0.0025 [ Help ]

Δρ(max): 3.14 e_Å-3 [ Help ]

Δρ(min): -3.07 e_Å-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 158(15) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1 Ca 0.2690(9) -0.0296(10) 0.0882(5) Uani 0.0155(5) 8 0.277(9) d ? ? ?
M1.5 Ca 0.2642(5) 0.0020(7) 0.0738(5) Uani 0.0180(13) 8 0.204(12) d ? ? ?
M2 Ca 0.27090(19) 0.03238(14) 0.04660(13) Uani 0.0099(3) 8 0.437(15) d ? ? ?
T1osi Si 0.49413(7) 0.33693(4) -0.10720(4) Uani 0.00795(11) 8 0.5519 d ? ? ?
T1msi Si 0.50314(7) 0.31734(4) 0.11585(4) Uani 0.00757(10) 8 0.5829 d ? ? ?
T2osi Si 0.68412(6) 0.10872(4) 0.15777(4) Uani 0.00750(10) 8 0.6159 d ? ? ?
T2msi Si 0.18046(6) 0.37913(4) 0.17873(4) Uani 0.00758(10) 8 0.6093 d ? ? ?
T1oal Al 0.49413(7) 0.33693(4) -0.10720(4) Uani 0.00795(11) 8 0.4481 d ? ? ?
T1mal Al 0.50314(7) 0.31734(4) 0.11585(4) Uani 0.00757(10) 8 0.4171 d ? ? ?
T2oal Al 0.68412(6) 0.10872(4) 0.15777(4) Uani 0.00750(10) 8 0.3841 d ? ? ?
T2mal Al 0.18046(6) 0.37913(4) 0.17873(4) Uani 0.00758(10) 8 0.3907 d ? ? ?
Odm O 0.69014(7) 0.36640(4) 0.21564(4) Uani 0.01912(12) 8 1 d ? ? ?
Oa2 O 0.57788(5) -0.00795(3) 0.13874(3) Uani 0.01006(8) 8 1 d ? ? ?
Odo O 0.30127(6) 0.39365(3) 0.30957(3) Uani 0.01483(10) 8 1 d ? ? ?
Oa1 O 0.49820(7) 0.37237(4) 0.01095(3) Uani 0.01706(13) 8 1 d ? ? ?
Obm O 0.31591(7) 0.35372(4) 0.12238(6) Uani 0.02220(17) 8 1 d ? ? ?
Obo O 0.81158(6) 0.10306(3) 0.09381(4) Uani 0.01563(12) 8 1 d ? ? ?
Ocm O 0.51301(6) 0.18792(4) 0.10614(3) Uani 0.01528(11) 8 1 d ? ? ?
Oco O 0.48694(6) 0.20993(3) -0.14023(3) Uani 0.01407(10) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1 Ca 0.0110(5) 0.0229(9) 0.0139(7) -0.0058(5) 0.0080(5) -0.0081(6)
M1.5 Ca 0.0072(8) 0.026(3) 0.0154(17) 0.0027(9) 0.0011(8) -0.0085(18)
M2 Ca 0.0074(3) 0.0119(4) 0.0082(4) 0.0027(2) 0.0018(2) -0.0017(3)
T1osi Si 0.00714(14) 0.01103(15) 0.00546(15) -0.00223(11) 0.00257(11) 0.00082(10)
T1msi Si 0.00751(14) 0.01033(15) 0.00479(14) 0.00294(11) 0.00267(11) 0.00017(10)
T2osi Si 0.00645(13) 0.00716(13) 0.00790(15) 0.00072(10) 0.00241(12) -0.00055(10)
T2msi Si 0.00644(13) 0.00794(13) 0.00795(15) -0.00006(10) 0.00270(11) 0.00148(10)
T1oal Al 0.00714(14) 0.01103(15) 0.00546(15) -0.00223(11) 0.00257(11) 0.00082(10)
T1mal Al 0.00751(14) 0.01033(15) 0.00479(14) 0.00294(11) 0.00267(11) 0.00017(10)
T2oal Al 0.00645(13) 0.00716(13) 0.00790(15) 0.00072(10) 0.00241(12) -0.00055(10)
T2mal Al 0.00644(13) 0.00794(13) 0.00795(15) -0.00006(10) 0.00270(11) 0.00148(10)
Odm O 0.01445(15) 0.01663(15) 0.01528(17) 0.00255(11) -0.00280(12) -0.00393(12)
Oa2 O 0.00943(11) 0.01004(11) 0.01012(12) -0.00018(8) 0.00371(9) 0.00127(8)
Odo O 0.01388(14) 0.01419(13) 0.01038(13) -0.00013(10) -0.00015(10) 0.00109(10)
Oa1 O 0.02430(19) 0.02051(17) 0.00991(14) 0.00201(13) 0.01060(14) 0.00244(11)
Obm O 0.01601(16) 0.01615(16) 0.0388(3) 0.00032(12) 0.01695(19) -0.00472(16)
Obo O 0.01422(14) 0.01275(13) 0.02265(19) -0.00277(10) 0.01112(13) -0.00239(11)
Ocm O 0.01445(14) 0.01704(15) 0.01091(14) 0.00594(11) 0.00283(11) -0.00225(10)
Oco O 0.01284(13) 0.01609(14) 0.01309(14) -0.00293(10) 0.00551(11) 0.00160(10)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1 0.277(9)
M1.5 0.204(12)
M2 0.437(15)
T1osi 0.5519
T1msi 0.5829
T2osi 0.6159
T2msi 0.6093
T1oal 0.4481
T1mal 0.4171
T2oal 0.3841
T2mal 0.3907

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1o1 M1 1
M1o2 M1 2
M1.5o1 M1.5 1
M1.5o2 M1.5 2
M2o1 M2 1
M2o2 M2 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1o1 -0.124(7) 0.259(5)
M1o2 -0.049(7) -0.038(6)
M1.5o1 -0.007(7) -0.088(7)
M1.5o2 -0.014(7) 0.043(7)
M2o1 0.162(3) -0.165(5)
M2o2 0.112(5) -0.017(4)
T1osio1 0.3612 -0.097
T1osio2 -0.009 0.0412
T1msio1 -0.3965 0.0986
T1msio2 -0.0822 -0.0524
T2osio1 0.3635 -0.0237
T2osio2 -0.0736 -0.0997
T2msio1 0.3814 -0.0099
T2msio2 -0.1497 -0.0774
T1oalo1 -0.3612 0.097
T1oalo2 0.009 -0.0412
T1malo1 0.3965 -0.0986
T1malo2 0.0822 0.0524
T2oalo1 -0.3635 0.0237
T2oalo2 0.0736 0.0997
T2malo1 -0.3814 0.0099
T2malo2 0.1497 0.0774

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1x1 M1 x 1
M1y1 M1 y 1
M1z1 M1 z 1
M1x2 M1 x 2
M1y2 M1 y 2
M1z2 M1 z 2
M1.5x1 M1.5 x 1
M1.5y1 M1.5 y 1
M1.5z1 M1.5 z 1
M1.5x2 M1.5 x 2
M1.5y2 M1.5 y 2
M1.5z2 M1.5 z 2
M2x1 M2 x 1
M2y1 M2 y 1
M2z1 M2 z 1
M2x2 M2 x 2
M2y2 M2 y 2
M2z2 M2 z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1x1 -0.0020(9) 0.0020(12)
M1y1 -0.0017(9) -0.0061(12)
M1z1 -0.0026(6) 0.0021(7)
M1x2 -0.0005(8) -0.0025(9)
M1y2 -0.0001(7) 0.0030(8)
M1z2 0.0003(5) -0.0017(6)
M1.5x1 -0.0004(6) -0.0010(6)
M1.5y1 0.0015(8) -0.0078(7)
M1.5z1 -0.0019(5) -0.0056(6)
M1.5x2 -0.0008(8) -0.0030(8)
M1.5y2 -0.0042(9) -0.0011(9)
M1.5z2 0.0078(7) -0.0001(7)
M2x1 -0.00433(18) 0.0025(3)
M2y1 -0.00310(11) -0.00041(19)
M2z1 0.00114(11) -0.00284(18)
M2x2 0.0002(3) -0.0023(3)
M2y2 0.0005(2) -0.00080(18)
M2z2 -0.0015(2) 0.0000(2)
T1osix1 -0.00238(9) -0.00554(9)
T1osiy1 0.00213(6) 0.00840(6)
T1osiz1 0.00344(5) 0.00108(5)
T1osix2 0.00017(15) -0.00279(15)
T1osiy2 0.00135(8) 0.00065(8)
T1osiz2 -0.00067(9) -0.00106(9)
T1msix1 -0.00282(9) 0.00644(9)
T1msiy1 -0.00135(5) 0.00774(5)
T1msiz1 0.00291(5) -0.00089(5)
T1msix2 -0.00002(15) -0.00235(15)
T1msiy2 0.00007(8) 0.00003(8)
T1msiz2 -0.00037(9) -0.00060(9)
T2osix1 -0.00435(8) 0.00262(8)
T2osiy1 -0.00273(5) 0.00496(5)
T2osiz1 0.00131(5) -0.00131(5)
T2osix2 -0.00110(14) -0.00240(15)
T2osiy2 -0.00016(7) 0.00034(7)
T2osiz2 0.00045(9) -0.00105(9)
T2msix1 -0.00295(8) 0.00378(8)
T2msiy1 0.00263(5) -0.00589(5)
T2msiz1 0.00272(5) -0.00008(5)
T2msix2 -0.00149(15) -0.00227(15)
T2msiy2 -0.00055(7) 0.00048(7)
T2msiz2 0.00029(9) -0.00041(9)
T1oalx1 -0.00238(9) -0.00554(9)
T1oaly1 0.00213(6) 0.00840(6)
T1oalz1 0.00344(5) 0.00108(5)
T1oalx2 0.00017(15) -0.00279(15)
T1oaly2 0.00135(8) 0.00065(8)
T1oalz2 -0.00067(9) -0.00106(9)
T1malx1 -0.00282(9) 0.00644(9)
T1maly1 -0.00135(5) 0.00774(5)
T1malz1 0.00291(5) -0.00089(5)
T1malx2 -0.00002(15) -0.00235(15)
T1maly2 0.00007(8) 0.00003(8)
T1malz2 -0.00037(9) -0.00060(9)
T2oalx1 -0.00435(8) 0.00262(8)
T2oaly1 -0.00273(5) 0.00496(5)
T2oalz1 0.00131(5) -0.00131(5)
T2oalx2 -0.00110(14) -0.00240(15)
T2oaly2 -0.00016(7) 0.00034(7)
T2oalz2 0.00045(9) -0.00105(9)
T2malx1 -0.00295(8) 0.00378(8)
T2maly1 0.00263(5) -0.00589(5)
T2malz1 0.00272(5) -0.00008(5)
T2malx2 -0.00149(15) -0.00227(15)
T2maly2 -0.00055(7) 0.00048(7)
T2malz2 0.00029(9) -0.00041(9)
Odmx1 0.00856(8) 0.00225(8)
Odmy1 0.00260(5) 0.00787(5)
Odmz1 0.00123(5) -0.00071(5)
Odmx2 -0.00003(13) -0.00171(14)
Odmy2 -0.00054(7) -0.00036(7)
Odmz2 -0.00051(8) -0.00182(9)
Oa2x1 -0.00212(6) -0.00247(6)
Oa2y1 0.00080(4) 0.00676(4)
Oa2z1 -0.00014(4) 0.00039(4)
Oa2x2 -0.00329(11) -0.00213(11)
Oa2y2 -0.00048(5) 0.00042(5)
Oa2z2 0.00004(6) -0.00124(7)
Odox1 -0.00863(8) 0.00388(8)
Odoy1 0.00161(4) -0.00837(5)
Odoz1 -0.00101(4) -0.00015(4)
Odox2 -0.00033(13) -0.00384(13)
Odoy2 0.00038(6) 0.00088(6)
Odoz2 0.00154(7) -0.00011(8)
Oa1x1 -0.01039(10) -0.00064(10)
Oa1y1 -0.00125(5) 0.01266(6)
Oa1z1 -0.00183(5) 0.00142(5)
Oa1x2 0.00221(14) -0.00326(14)
Oa1y2 0.00160(7) -0.00048(7)
Oa1z2 -0.00028(8) -0.00049(8)
Obmx1 -0.00193(9) 0.00855(9)
Obmy1 -0.00171(5) -0.00053(5)
Obmz1 0.01052(7) 0.00335(7)
Obmx2 -0.00125(14) 0.00129(15)
Obmy2 0.00158(7) -0.00060(7)
Obmz2 -0.00178(10) 0.00156(11)
Obox1 -0.00748(8) 0.00453(8)
Oboy1 -0.00093(4) -0.00530(4)
Oboz1 0.00406(5) 0.00046(5)
Obox2 0.00082(13) -0.00348(13)
Oboy2 -0.00207(6) 0.00150(6)
Oboz2 0.00026(8) -0.00189(8)
Ocmx1 0.00018(8) 0.01236(8)
Ocmy1 -0.00520(5) 0.01063(5)
Ocmz1 0.00348(5) -0.00455(5)
Ocmx2 -0.00310(13) -0.00314(13)
Ocmy2 -0.00081(7) 0.00040(7)
Ocmz2 -0.00141(8) -0.00026(8)
Ocox1 0.00096(8) -0.00931(8)
Ocoy1 0.00679(5) 0.00857(5)
Ocoz1 0.00531(5) 0.00152(5)
Ocox2 0.00120(12) -0.00244(12)
Ocoy2 0.00205(7) 0.00011(7)
Ocoz2 -0.00056(8) -0.00138(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
T1osiU111 0.00020(17) 0.00014(18)
T1osiU221 0.0004(2) -0.0016(2)
T1osiU331 -0.0005(2) -0.0001(2)
T1osiU121 -0.00084(15) 0.00008(16)
T1osiU131 0.00004(15) -0.00015(16)
T1osiU231 -0.00069(15) -0.00018(16)
T1osiU112 -0.0012(3) 0.0002(3)
T1osiU222 -0.0004(3) -0.0005(3)
T1osiU332 -0.0004(4) 0.0012(4)
T1osiU122 -0.0004(2) 0.0001(2)
T1osiU132 -0.0004(3) 0.0003(3)
T1osiU232 -0.0001(2) 0.0001(2)
T1msiU111 -0.00025(18) 0.00005(18)
T1msiU221 0.0000(2) 0.0009(2)
T1msiU331 0.00009(19) 0.00013(19)
T1msiU121 -0.00034(15) 0.00013(15)
T1msiU131 0.00021(15) 0.00033(15)
T1msiU231 -0.00010(14) 0.00030(14)
T1msiU112 -0.0008(3) -0.0011(3)
T1msiU222 0.0001(3) -0.0006(3)
T1msiU332 -0.0006(4) -0.0018(4)
T1msiU122 0.0000(2) 0.0000(2)
T1msiU132 -0.0002(3) -0.0008(3)
T1msiU232 -0.0003(2) 0.0003(2)
T2osiU111 -0.00016(17) -0.00029(16)
T2osiU221 0.00037(18) 0.00023(18)
T2osiU331 0.0013(2) -0.00003(19)
T2osiU121 -0.00005(13) -0.00021(13)
T2osiU131 -0.00011(15) 0.00019(15)
T2osiU231 -0.00094(13) 0.00007(13)
T2osiU112 0.0002(3) -0.0010(3)
T2osiU222 -0.0002(3) -0.0007(3)
T2osiU332 0.0002(4) -0.0001(4)
T2osiU122 -0.0005(2) 0.0001(2)
T2osiU132 -0.0003(3) 0.0002(3)
T2osiU232 -0.0006(2) -0.0001(2)
T2msiU111 0.00020(17) 0.00037(17)
T2msiU221 -0.00093(19) -0.00077(18)
T2msiU331 0.0002(2) 0.0001(2)
T2msiU121 0.00069(13) 0.00000(13)
T2msiU131 0.00001(15) 0.00028(15)
T2msiU231 0.00000(14) 0.00015(14)
T2msiU112 -0.0010(3) -0.0006(3)
T2msiU222 -0.0006(3) -0.0009(3)
T2msiU332 -0.0003(4) -0.0007(4)
T2msiU122 -0.0002(2) -0.0001(2)
T2msiU132 -0.0010(3) -0.0003(3)
T2msiU232 0.0001(2) -0.0005(2)
T1oalU111 0.00020(17) 0.00014(18)
T1oalU221 0.0004(2) -0.0016(2)
T1oalU331 -0.0005(2) -0.0001(2)
T1oalU121 -0.00084(15) 0.00008(16)
T1oalU131 0.00004(15) -0.00015(16)
T1oalU231 -0.00069(15) -0.00018(16)
T1oalU112 -0.0012(3) 0.0002(3)
T1oalU222 -0.0004(3) -0.0005(3)
T1oalU332 -0.0004(4) 0.0012(4)
T1oalU122 -0.0004(2) 0.0001(2)
T1oalU132 -0.0004(3) 0.0003(3)
T1oalU232 -0.0001(2) 0.0001(2)
T1malU111 -0.00025(18) 0.00005(18)
T1malU221 0.0000(2) 0.0009(2)
T1malU331 0.00009(19) 0.00013(19)
T1malU121 -0.00034(15) 0.00013(15)
T1malU131 0.00021(15) 0.00033(15)
T1malU231 -0.00010(14) 0.00030(14)
T1malU112 -0.0008(3) -0.0011(3)
T1malU222 0.0001(3) -0.0006(3)
T1malU332 -0.0006(4) -0.0018(4)
T1malU122 0.0000(2) 0.0000(2)
T1malU132 -0.0002(3) -0.0008(3)
T1malU232 -0.0003(2) 0.0003(2)
T2oalU111 -0.00016(17) -0.00029(16)
T2oalU221 0.00037(18) 0.00023(18)
T2oalU331 0.0013(2) -0.00003(19)
T2oalU121 -0.00005(13) -0.00021(13)
T2oalU131 -0.00011(15) 0.00019(15)
T2oalU231 -0.00094(13) 0.00007(13)
T2oalU112 0.0002(3) -0.0010(3)
T2oalU222 -0.0002(3) -0.0007(3)
T2oalU332 0.0002(4) -0.0001(4)
T2oalU122 -0.0005(2) 0.0001(2)
T2oalU132 -0.0003(3) 0.0002(3)
T2oalU232 -0.0006(2) -0.0001(2)
T2malU111 0.00020(17) 0.00037(17)
T2malU221 -0.00093(19) -0.00077(18)
T2malU331 0.0002(2) 0.0001(2)
T2malU121 0.00069(13) 0.00000(13)
T2malU131 0.00001(15) 0.00028(15)
T2malU231 0.00000(14) 0.00015(14)
T2malU112 -0.0010(3) -0.0006(3)
T2malU222 -0.0006(3) -0.0009(3)
T2malU332 -0.0003(4) -0.0007(4)
T2malU122 -0.0002(2) -0.0001(2)
T2malU132 -0.0010(3) -0.0003(3)
T2malU232 0.0001(2) -0.0005(2)
OdmU111 -0.00102(19) 0.00245(19)
OdmU221 -0.0007(2) 0.0011(2)
OdmU331 0.0008(2) 0.0001(2)
OdmU121 -0.00002(15) 0.00055(15)
OdmU131 -0.00012(16) -0.00168(16)
OdmU231 -0.00202(16) -0.00098(15)
OdmU112 -0.0001(3) 0.0005(3)
OdmU222 0.0012(3) 0.0006(3)
OdmU332 -0.0002(4) 0.0000(4)
OdmU122 0.0005(2) 0.0006(2)
OdmU132 -0.0013(3) 0.0009(3)
OdmU232 -0.0015(2) 0.0011(2)
Oa2U111 -0.00028(12) -0.00172(13)
Oa2U221 0.00040(14) 0.00131(14)
Oa2U331 0.00002(14) -0.00021(15)
Oa2U121 -0.00204(10) -0.00007(11)
Oa2U131 -0.00005(11) -0.00031(12)
Oa2U231 -0.00164(10) 0.00014(11)
Oa2U112 -0.0020(3) -0.0004(3)
Oa2U222 -0.0004(2) 0.0011(2)
Oa2U332 -0.0012(3) -0.0004(3)
Oa2U122 0.00058(17) -0.00010(17)
Oa2U132 -0.0005(3) -0.0007(2)
Oa2U232 -0.00027(18) -0.00005(17)
OdoU111 0.00012(17) 0.00087(18)
OdoU221 -0.00179(18) 0.00122(19)
OdoU331 0.00013(17) -0.00040(17)
OdoU121 0.00166(13) -0.00186(14)
OdoU131 -0.00089(14) 0.00022(14)
OdoU231 -0.00034(13) 0.00152(13)
OdoU112 -0.0003(3) -0.0014(3)
OdoU222 -0.0011(3) -0.0021(2)
OdoU332 0.0004(3) -0.0002(3)
OdoU122 0.0001(2) 0.0010(2)
OdoU132 -0.0010(3) 0.0007(3)
OdoU232 -0.0002(2) 0.0002(2)
Oa1U111 -0.0033(2) 0.0069(3)
Oa1U221 -0.0012(2) -0.0001(2)
Oa1U331 -0.00047(18) 0.00167(19)
Oa1U121 -0.00478(19) -0.00168(19)
Oa1U131 -0.00130(18) 0.00275(19)
Oa1U231 -0.00248(15) -0.00012(16)
Oa1U112 -0.0003(4) 0.0004(4)
Oa1U222 0.0002(3) 0.0003(3)
Oa1U332 -0.0019(3) 0.0010(3)
Oa1U122 0.0016(3) 0.0009(3)
Oa1U132 -0.0008(3) 0.0010(3)
Oa1U232 0.0003(2) 0.0000(2)
ObmU111 0.0020(2) 0.0037(2)
ObmU221 -0.00119(19) 0.0017(2)
ObmU331 0.0051(4) 0.0081(4)
ObmU121 -0.00108(15) 0.00075(16)
ObmU131 0.0029(2) 0.0058(3)
ObmU231 -0.0013(2) 0.0002(2)
ObmU112 -0.0014(4) -0.0002(3)
ObmU222 -0.0014(3) -0.0013(3)
ObmU332 0.0021(6) -0.0056(6)
ObmU122 0.0008(2) 0.0009(2)
ObmU132 0.0006(4) -0.0015(4)
ObmU232 0.0003(3) 0.0037(3)
OboU111 -0.00005(17) 0.00099(18)
OboU221 -0.00149(17) -0.00108(17)
OboU331 0.0025(2) -0.0006(2)
OboU121 0.00196(13) -0.00042(13)
OboU131 0.00132(17) 0.00033(17)
OboU231 0.00054(15) 0.00044(14)
OboU112 -0.0014(3) -0.0002(3)
OboU222 -0.0002(2) 0.0009(2)
OboU332 0.0021(4) 0.0024(4)
OboU122 -0.0012(2) 0.0004(2)
OboU132 0.0009(3) 0.0017(3)
OboU232 -0.0023(2) -0.0010(2)
OcmU111 -0.00345(19) 0.00200(19)
OcmU221 0.0021(2) 0.0040(2)
OcmU331 -0.00015(19) -0.00050(19)
OcmU121 0.00024(16) 0.00319(17)
OcmU131 -0.00027(14) 0.00015(15)
OcmU231 0.00043(14) 0.00104(15)
OcmU112 -0.0013(3) 0.0009(3)
OcmU222 -0.0012(3) 0.0027(3)
OcmU332 -0.0011(3) -0.0014(3)
OcmU122 0.0006(2) 0.0024(2)
OcmU132 -0.0018(3) -0.0008(3)
OcmU232 -0.0011(2) 0.0003(2)
OcoU111 0.00125(16) 0.00022(18)
OcoU221 0.00087(19) -0.0029(2)
OcoU331 0.00044(19) -0.0007(2)
OcoU121 0.00041(14) 0.00140(15)
OcoU131 0.00166(14) -0.00120(15)
OcoU231 -0.00038(14) -0.00043(16)
OcoU112 -0.0011(3) -0.0006(3)
OcoU222 -0.0032(3) 0.0018(3)
OcoU332 -0.0006(3) -0.0003(3)
OcoU122 -0.0011(2) 0.0009(2)
OcoU132 -0.0005(3) -0.0001(3)
OcoU232 -0.0017(2) 0.0008(2)

SKHHM

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An67 Ab32 Or1 [ Help ]

Structural Formula Sum: Ca0.67 Na0.33 Al1.67 Si2.33 O8 [ Help ]

Formula weight: 272.9 Da [ Help ]

Compound Source: Skaergaard, Greenland [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1809(10) Å [ Help ]

b: 12.8723(6) Å [ Help ]

c: 14.2148(12) Å [ Help ]

α: 93.5325(15) ° [ Help ]

β: 116.1817 ° [ Help ]

γ: 90.387(9) ° [ Help ]

Volume: 1339.8(2) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.017450 0.064470 -0.096680

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.354 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6776 [ Help ]

Nb. of observed reflections: 4330 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0356 [ Help ]

wR(obs): 0.1094 [ Help ]

R(all): 0.0496 [ Help ]

wR(all): 0.1149 [ Help ]

S(all): 1.46 [ Help ]

S(obs): 1.79 [ Help ]

Nb. of reflections: 6776 [ Help ]

Nb. of parameters: 640 [ Help ]

Number of constraints: 251 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0457 [ Help ]

Δ/σ(mean): 0.0024 [ Help ]

Δρ(max): 0.65 e_Å-3 [ Help ]

Δρ(min): -0.45 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.26619(20) -0.0122(6) 0.0828(5) Uani 0.0277(10) 8 0.33 d ? ? ?
M1ca Ca 0.26619(20) -0.0122(6) 0.0828(5) Uani 0.0277(10) 8 0.215(8) d ? ? ?
M2ca Ca 0.27111(13) 0.03152(10) 0.04671(14) Uani 0.0146(4) 8 0.455(8) d ? ? ?
T1osi Si 0.49425(5) 0.33739(3) -0.10729(3) Uani 0.00848(15) 8 0.4498 d ? ? ?
T1msi Si 0.50274(5) 0.31680(3) 0.11560(3) Uani 0.00879(15) 8 0.6322 d ? ? ?
T2osi Si 0.68400(5) 0.10853(3) 0.15788(3) Uani 0.00926(16) 8 0.6501 d ? ? ?
T2msi Si 0.18028(5) 0.37857(3) 0.17862(3) Uani 0.00881(15) 8 0.5979 d ? ? ?
T1oal Al 0.49425(5) 0.33739(3) -0.10729(3) Uani 0.00848(15) 8 0.5502 d ? ? ?
T1mal Al 0.50274(5) 0.31680(3) 0.11560(3) Uani 0.00879(15) 8 0.3678 d ? ? ?
T2oal Al 0.68400(5) 0.10853(3) 0.15788(3) Uani 0.00926(16) 8 0.3499 d ? ? ?
T2mal Al 0.18028(5) 0.37857(3) 0.17862(3) Uani 0.00881(15) 8 0.4021 d ? ? ?
Odm O 0.69061(14) 0.36605(8) 0.21612(8) Uani 0.0199(4) 8 1 d ? ? ?
Oa2 O 0.57743(12) -0.00860(7) 0.13866(7) Uani 0.0114(4) 8 1 d ? ? ?
Odo O 0.30215(13) 0.39379(7) 0.30914(7) Uani 0.0157(4) 8 1 d ? ? ?
Oa1 O 0.49807(14) 0.37266(7) 0.01065(7) Uani 0.0175(4) 8 1 d ? ? ?
Obm O 0.31567(13) 0.35322(8) 0.12189(9) Uani 0.0220(4) 8 1 d ? ? ?
Obo O 0.81136(13) 0.10237(7) 0.09348(8) Uani 0.0166(4) 8 1 d ? ? ?
Ocm O 0.51178(13) 0.18734(7) 0.10518(7) Uani 0.0161(4) 8 1 d ? ? ?
Oco O 0.48723(13) 0.21065(7) -0.14109(7) Uani 0.0146(4) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0113(5) 0.047(2) 0.0215(15) -0.0045(6) 0.0074(5) -0.0200(16)
M1ca Ca 0.0113(5) 0.047(2) 0.0215(15) -0.0045(6) 0.0074(5) -0.0200(16)
M2ca Ca 0.0120(4) 0.0150(6) 0.0144(5) 0.0045(3) 0.0043(3) -0.0052(4)
T1osi Si 0.0100(2) 0.0076(2) 0.0082(2) -0.00154(14) 0.00445(16) 0.00026(14)
T1msi Si 0.0107(2) 0.0082(2) 0.0076(2) 0.00302(14) 0.00417(16) -0.00010(14)
T2osi Si 0.0105(2) 0.00522(19) 0.0119(2) 0.00068(14) 0.00488(17) -0.00033(14)
T2msi Si 0.0096(2) 0.00616(19) 0.0102(2) 0.00052(14) 0.00400(16) 0.00100(14)
T1oal Al 0.0100(2) 0.0076(2) 0.0082(2) -0.00154(14) 0.00445(16) 0.00026(14)
T1mal Al 0.0107(2) 0.0082(2) 0.0076(2) 0.00302(14) 0.00417(16) -0.00010(14)
T2oal Al 0.0105(2) 0.00522(19) 0.0119(2) 0.00068(14) 0.00488(17) -0.00033(14)
T2mal Al 0.0096(2) 0.00616(19) 0.0102(2) 0.00052(14) 0.00400(16) 0.00100(14)
Odm O 0.0180(5) 0.0150(5) 0.0168(5) 0.0032(4) -0.0008(4) -0.0036(4)
Oa2 O 0.0142(5) 0.0082(4) 0.0114(5) -0.0001(3) 0.0053(4) 0.0010(3)
Odo O 0.0163(5) 0.0119(5) 0.0123(5) -0.0006(4) 0.0005(4) 0.0000(4)
Oa1 O 0.0269(6) 0.0180(5) 0.0105(5) 0.0022(4) 0.0109(4) 0.0017(4)
Obm O 0.0172(5) 0.0166(5) 0.0354(6) 0.0006(4) 0.0153(5) -0.0042(4)
Obo O 0.0181(5) 0.0109(5) 0.0238(5) -0.0014(4) 0.0124(5) -0.0019(4)
Ocm O 0.0169(5) 0.0144(5) 0.0135(5) 0.0049(4) 0.0037(4) -0.0023(4)
Oco O 0.0160(5) 0.0127(5) 0.0146(5) -0.0022(4) 0.0066(4) 0.0007(4)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.33
M1ca 0.215(8)
M2ca 0.455(8)
T1osi 0.4498
T1msi 0.6322
T2osi 0.6501
T2msi 0.5979
T1oal 0.5502
T1mal 0.3678
T2oal 0.3499
T2mal 0.4021

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1nao2 M1na 2
M1cao1 M1ca 1
M1cao2 M1ca 2
M2cao1 M2ca 1
M2cao2 M2ca 2
T1osio1 T1osi 1
T1osio2 T1osi 2
T1msio1 T1msi 1
T1msio2 T1msi 2
T2osio1 T2osi 1
T2osio2 T2osi 2
T2msio1 T2msi 1
T2msio2 T2msi 2
T1oalo1 T1oal 1
T1oalo2 T1oal 2
T1malo1 T1mal 1
T1malo2 T1mal 2
T2oalo1 T2oal 1
T2oalo2 T2oal 2
T2malo1 T2mal 1
T2malo2 T2mal 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.049(3) 0.020(3)
M1nao2 -0.094(3) 0.016(3)
M1cao1 -0.080(8) 0.059(12)
M1cao2 0.069(7) -0.024(8)
M2cao1 0.132(9) -0.073(12)
M2cao2 0.024(8) 0.010(8)
T1osio1 0.4459 0.0056
T1osio2 0.0221 -0.0072
T1msio1 -0.4016 0.0896
T1msio2 -0.044 0.0295
T2osio1 0.3558 -0.0033
T2osio2 -0.0567 0.01
T2msio1 0.4164 0.0357
T2msio2 -0.0651 -0.0015
T1oalo1 -0.4459 -0.0056
T1oalo2 -0.0221 0.0072
T1malo1 0.4016 -0.0896
T1malo2 0.044 -0.0295
T2oalo1 -0.3558 0.0033
T2oalo2 0.0567 -0.01
T2malo1 -0.4164 -0.0357
T2malo2 0.0651 0.0015

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1nax2 M1na x 2
M1nay2 M1na y 2
M1naz2 M1na z 2
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M1cax2 M1ca x 2
M1cay2 M1ca y 2
M1caz2 M1ca z 2
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
M2cax2 M2ca x 2
M2cay2 M2ca y 2
M2caz2 M2ca z 2
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1osix2 T1osi x 2
T1osiy2 T1osi y 2
T1osiz2 T1osi z 2
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T1msix2 T1msi x 2
T1msiy2 T1msi y 2
T1msiz2 T1msi z 2
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2osix2 T2osi x 2
T2osiy2 T2osi y 2
T2osiz2 T2osi z 2
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T2msix2 T2msi x 2
T2msiy2 T2msi y 2
T2msiz2 T2msi z 2
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1oalx2 T1oal x 2
T1oaly2 T1oal y 2
T1oalz2 T1oal z 2
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T1malx2 T1mal x 2
T1maly2 T1mal y 2
T1malz2 T1mal z 2
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2oalx2 T2oal x 2
T2oaly2 T2oal y 2
T2oalz2 T2oal z 2
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
T2malx2 T2mal x 2
T2maly2 T2mal y 2
T2malz2 T2mal z 2
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Odmx2 Odm x 2
Odmy2 Odm y 2
Odmz2 Odm z 2
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Oa2x2 Oa2 x 2
Oa2y2 Oa2 y 2
Oa2z2 Oa2 z 2
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Odox2 Odo x 2
Odoy2 Odo y 2
Odoz2 Odo z 2
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Oa1x2 Oa1 x 2
Oa1y2 Oa1 y 2
Oa1z2 Oa1 z 2
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obmx2 Obm x 2
Obmy2 Obm y 2
Obmz2 Obm z 2
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Obox2 Obo x 2
Oboy2 Obo y 2
Oboz2 Obo z 2
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocmx2 Ocm x 2
Ocmy2 Ocm y 2
Ocmz2 Ocm z 2
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1
Ocox2 Oco x 2
Ocoy2 Oco y 2
Ocoz2 Oco z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.0017(2) 0.0022(3)
M1nay1 0.0080(7) -0.0167(8)
M1naz1 -0.0060(5) 0.0055(6)
M1nax2 -0.00142(19) -0.0056(2)
M1nay2 0.0029(5) -0.0027(5)
M1naz2 -0.0006(3) 0.0009(4)
M1cax1 -0.0017(2) 0.0022(3)
M1cay1 0.0080(7) -0.0167(8)
M1caz1 -0.0060(5) 0.0055(6)
M1cax2 -0.00142(19) -0.0056(2)
M1cay2 0.0029(5) -0.0027(5)
M1caz2 -0.0006(3) 0.0009(4)
M2cax1 -0.00420(13) 0.00041(18)
M2cay1 -0.00295(9) -0.00141(15)
M2caz1 0.00035(14) -0.0017(2)
M2cax2 0.00051(17) -0.00537(16)
M2cay2 0.00206(15) 0.00013(14)
M2caz2 -0.00275(17) 0.00005(15)
T1osix1 -0.00236(5) -0.00363(5)
T1osiy1 0.00262(3) 0.00571(3)
T1osiz1 0.00360(3) 0.00050(3)
T1osix2 0.00025(6) -0.00573(6)
T1osiy2 0.00088(3) 0.00080(4)
T1osiz2 -0.00050(4) -0.00088(4)
T1msix1 -0.00296(5) 0.00408(5)
T1msiy1 -0.00124(3) 0.00519(3)
T1msiz1 0.00313(3) -0.00067(3)
T1msix2 -0.00012(6) -0.00521(6)
T1msiy2 -0.00004(4) 0.00052(3)
T1msiz2 -0.00019(4) -0.00065(4)
T2osix1 -0.00467(5) 0.00152(5)
T2osiy1 -0.00285(3) 0.00342(3)
T2osiz1 0.00119(3) -0.00097(3)
T2osix2 -0.00100(6) -0.00557(6)
T2osiy2 -0.00010(3) 0.00064(3)
T2osiz2 0.00040(4) -0.00088(4)
T2msix1 -0.00311(5) 0.00241(5)
T2msiy1 0.00295(3) -0.00413(3)
T2msiz1 0.00312(3) 0.00003(3)
T2msix2 -0.00096(6) -0.00538(6)
T2msiy2 -0.00029(3) 0.00078(3)
T2msiz2 0.00034(4) -0.00074(4)
T1oalx1 -0.00236(5) -0.00363(5)
T1oaly1 0.00262(3) 0.00571(3)
T1oalz1 0.00360(3) 0.00050(3)
T1oalx2 0.00025(6) -0.00573(6)
T1oaly2 0.00088(3) 0.00080(4)
T1oalz2 -0.00050(4) -0.00088(4)
T1malx1 -0.00296(5) 0.00408(5)
T1maly1 -0.00124(3) 0.00519(3)
T1malz1 0.00313(3) -0.00067(3)
T1malx2 -0.00012(6) -0.00521(6)
T1maly2 -0.00004(4) 0.00052(3)
T1malz2 -0.00019(4) -0.00065(4)
T2oalx1 -0.00467(5) 0.00152(5)
T2oaly1 -0.00285(3) 0.00342(3)
T2oalz1 0.00119(3) -0.00097(3)
T2oalx2 -0.00100(6) -0.00557(6)
T2oaly2 -0.00010(3) 0.00064(3)
T2oalz2 0.00040(4) -0.00088(4)
T2malx1 -0.00311(5) 0.00241(5)
T2maly1 0.00295(3) -0.00413(3)
T2malz1 0.00312(3) 0.00003(3)
T2malx2 -0.00096(6) -0.00538(6)
T2maly2 -0.00029(3) 0.00078(3)
T2malz2 0.00034(4) -0.00074(4)
Odmx1 0.00830(12) 0.00099(12)
Odmy1 0.00302(7) 0.00555(7)
Odmz1 0.00186(7) -0.00074(7)
Odmx2 0.00042(13) -0.00538(13)
Odmy2 -0.00035(8) 0.00023(8)
Odmz2 -0.00042(9) -0.00126(9)
Oa2x1 -0.00228(11) -0.00210(12)
Oa2y1 0.00051(6) 0.00481(6)
Oa2z1 -0.00084(6) 0.00009(7)
Oa2x2 -0.00256(12) -0.00548(12)
Oa2y2 -0.00037(7) 0.00080(8)
Oa2z2 0.00031(8) -0.00096(8)
Odox1 -0.00796(12) 0.00281(12)
Odoy1 0.00158(6) -0.00589(7)
Odoz1 -0.00096(7) -0.00008(7)
Odox2 -0.00011(13) -0.00636(13)
Odoy2 0.00052(8) 0.00109(8)
Odoz2 0.00112(8) -0.00069(9)
Oa1x1 -0.00944(12) -0.00103(13)
Oa1y1 -0.00059(7) 0.00823(7)
Oa1z1 -0.00185(7) 0.00068(7)
Oa1x2 0.00073(13) -0.00527(13)
Oa1y2 0.00123(8) 0.00019(8)
Oa1z2 -0.00033(9) -0.00048(8)
Obmx1 -0.00383(12) 0.00484(12)
Obmy1 -0.00089(7) -0.00078(7)
Obmz1 0.00917(8) 0.00160(8)
Obmx2 -0.00052(13) -0.00433(13)
Obmy2 0.00129(8) 0.00055(8)
Obmz2 -0.00054(10) 0.00020(9)
Obox1 -0.00810(12) 0.00316(12)
Oboy1 -0.00036(7) -0.00384(7)
Oboz1 0.00366(7) 0.00049(7)
Obox2 -0.00015(13) -0.00659(13)
Oboy2 -0.00174(8) 0.00128(8)
Oboz2 -0.00036(9) -0.00128(9)
Ocmx1 0.00031(12) 0.00814(12)
Ocmy1 -0.00533(7) 0.00696(7)
Ocmz1 0.00401(7) -0.00321(7)
Ocmx2 -0.00227(13) -0.00623(13)
Ocmy2 -0.00048(8) 0.00085(8)
Ocmz2 -0.00111(9) -0.00053(9)
Ocox1 0.00106(12) -0.00600(12)
Ocoy1 0.00703(7) 0.00575(7)
Ocoz1 0.00609(7) 0.00071(7)
Ocox2 0.00054(13) -0.00540(13)
Ocoy2 0.00170(8) 0.00067(8)
Ocoz2 -0.00077(9) -0.00102(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1naU112 M1na U11 2
M1naU222 M1na U22 2
M1naU332 M1na U33 2
M1naU122 M1na U12 2
M1naU132 M1na U13 2
M1naU232 M1na U23 2
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M1caU112 M1ca U11 2
M1caU222 M1ca U22 2
M1caU332 M1ca U33 2
M1caU122 M1ca U12 2
M1caU132 M1ca U13 2
M1caU232 M1ca U23 2
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
M2caU112 M2ca U11 2
M2caU222 M2ca U22 2
M2caU332 M2ca U33 2
M2caU122 M2ca U12 2
M2caU132 M2ca U13 2
M2caU232 M2ca U23 2
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1osiU112 T1osi U11 2
T1osiU222 T1osi U22 2
T1osiU332 T1osi U33 2
T1osiU122 T1osi U12 2
T1osiU132 T1osi U13 2
T1osiU232 T1osi U23 2
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T1msiU112 T1msi U11 2
T1msiU222 T1msi U22 2
T1msiU332 T1msi U33 2
T1msiU122 T1msi U12 2
T1msiU132 T1msi U13 2
T1msiU232 T1msi U23 2
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2osiU112 T2osi U11 2
T2osiU222 T2osi U22 2
T2osiU332 T2osi U33 2
T2osiU122 T2osi U12 2
T2osiU132 T2osi U13 2
T2osiU232 T2osi U23 2
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T2msiU112 T2msi U11 2
T2msiU222 T2msi U22 2
T2msiU332 T2msi U33 2
T2msiU122 T2msi U12 2
T2msiU132 T2msi U13 2
T2msiU232 T2msi U23 2
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1oalU112 T1oal U11 2
T1oalU222 T1oal U22 2
T1oalU332 T1oal U33 2
T1oalU122 T1oal U12 2
T1oalU132 T1oal U13 2
T1oalU232 T1oal U23 2
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T1malU112 T1mal U11 2
T1malU222 T1mal U22 2
T1malU332 T1mal U33 2
T1malU122 T1mal U12 2
T1malU132 T1mal U13 2
T1malU232 T1mal U23 2
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2oalU112 T2oal U11 2
T2oalU222 T2oal U22 2
T2oalU332 T2oal U33 2
T2oalU122 T2oal U12 2
T2oalU132 T2oal U13 2
T2oalU232 T2oal U23 2
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
T2malU112 T2mal U11 2
T2malU222 T2mal U22 2
T2malU332 T2mal U33 2
T2malU122 T2mal U12 2
T2malU132 T2mal U13 2
T2malU232 T2mal U23 2
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
OdmU112 Odm U11 2
OdmU222 Odm U22 2
OdmU332 Odm U33 2
OdmU122 Odm U12 2
OdmU132 Odm U13 2
OdmU232 Odm U23 2
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
Oa2U112 Oa2 U11 2
Oa2U222 Oa2 U22 2
Oa2U332 Oa2 U33 2
Oa2U122 Oa2 U12 2
Oa2U132 Oa2 U13 2
Oa2U232 Oa2 U23 2
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
OdoU112 Odo U11 2
OdoU222 Odo U22 2
OdoU332 Odo U33 2
OdoU122 Odo U12 2
OdoU132 Odo U13 2
OdoU232 Odo U23 2
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
Oa1U112 Oa1 U11 2
Oa1U222 Oa1 U22 2
Oa1U332 Oa1 U33 2
Oa1U122 Oa1 U12 2
Oa1U132 Oa1 U13 2
Oa1U232 Oa1 U23 2
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
ObmU112 Obm U11 2
ObmU222 Obm U22 2
ObmU332 Obm U33 2
ObmU122 Obm U12 2
ObmU132 Obm U13 2
ObmU232 Obm U23 2
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OboU112 Obo U11 2
OboU222 Obo U22 2
OboU332 Obo U33 2
OboU122 Obo U12 2
OboU132 Obo U13 2
OboU232 Obo U23 2
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcmU112 Ocm U11 2
OcmU222 Ocm U22 2
OcmU332 Ocm U33 2
OcmU122 Ocm U12 2
OcmU132 Ocm U13 2
OcmU232 Ocm U23 2
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1
OcoU112 Oco U11 2
OcoU222 Oco U22 2
OcoU332 Oco U33 2
OcoU122 Oco U12 2
OcoU132 Oco U13 2
OcoU232 Oco U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0005(6) 0.0007(6)
M1naU221 0.015(3) -0.015(3)
M1naU331 0.0046(16) -0.004(2)
M1naU121 0.0033(7) -0.0035(8)
M1naU131 -0.0012(6) 0.0022(7)
M1naU231 -0.0065(18) 0.008(2)
M1naU112 -0.0021(6) 0.0002(6)
M1naU222 0.006(2) -0.005(2)
M1naU332 -0.0043(15) -0.0029(16)
M1naU122 0.0004(7) -0.0027(7)
M1naU132 -0.0009(6) 0.0013(7)
M1naU232 0.0008(15) 0.0034(16)
M1caU111 -0.0005(6) 0.0007(6)
M1caU221 0.015(3) -0.015(3)
M1caU331 0.0046(16) -0.004(2)
M1caU121 0.0033(7) -0.0035(8)
M1caU131 -0.0012(6) 0.0022(7)
M1caU231 -0.0065(18) 0.008(2)
M1caU112 -0.0021(6) 0.0002(6)
M1caU222 0.006(2) -0.005(2)
M1caU332 -0.0043(15) -0.0029(16)
M1caU122 0.0004(7) -0.0027(7)
M1caU132 -0.0009(6) 0.0013(7)
M1caU232 0.0008(15) 0.0034(16)
M2caU111 -0.0006(4) 0.0016(5)
M2caU221 -0.0030(6) 0.0067(8)
M2caU331 -0.0027(6) 0.0019(7)
M2caU121 -0.0007(3) 0.0026(4)
M2caU131 0.0003(3) -0.0008(4)
M2caU231 0.0014(4) -0.0017(5)
M2caU112 -0.0040(4) -0.0009(5)
M2caU222 -0.0084(8) 0.0008(8)
M2caU332 -0.0094(7) 0.0001(7)
M2caU122 -0.0010(4) -0.0006(4)
M2caU132 -0.0006(4) 0.0001(4)
M2caU232 0.0052(5) -0.0001(6)
T1osiU111 0.00058(19) 0.0005(2)
T1osiU221 0.00095(18) -0.00086(19)
T1osiU331 -0.00041(19) -0.00010(19)
T1osiU121 -0.00061(14) -0.00015(15)
T1osiU131 0.00016(16) -0.00034(16)
T1osiU231 -0.00040(14) 0.00012(15)
T1osiU112 -0.0010(2) -0.0001(2)
T1osiU222 -0.0014(3) -0.0009(2)
T1osiU332 -0.0013(3) 0.0000(3)
T1osiU122 0.00035(18) 0.00033(18)
T1osiU132 -0.0002(2) 0.0002(2)
T1osiU232 0.0002(2) 0.0000(2)
T1msiU111 0.00007(20) 0.00050(19)
T1msiU221 -0.00036(18) 0.00079(18)
T1msiU331 0.00023(18) 0.00003(18)
T1msiU121 -0.00055(14) 0.00022(14)
T1msiU131 0.00036(16) 0.00003(16)
T1msiU231 -0.00024(14) 0.00031(14)
T1msiU112 -0.0009(2) 0.0003(2)
T1msiU222 -0.0012(2) -0.0001(2)
T1msiU332 -0.0008(3) -0.0001(3)
T1msiU122 -0.00046(18) 0.00009(18)
T1msiU132 0.0000(2) 0.0000(2)
T1msiU232 -0.00014(20) -0.0003(2)
T2osiU111 -0.00010(19) 0.0005(2)
T2osiU221 -0.00014(17) 0.00048(17)
T2osiU331 0.00111(19) -0.00029(19)
T2osiU121 -0.00026(14) 0.00021(14)
T2osiU131 0.00016(16) 0.00017(16)
T2osiU231 -0.00087(14) -0.00012(14)
T2osiU112 -0.0012(2) -0.0001(2)
T2osiU222 -0.0010(2) 0.0003(2)
T2osiU332 0.0006(3) 0.0006(3)
T2osiU122 -0.00055(18) 0.00005(18)
T2osiU132 0.0000(2) 0.0000(2)
T2osiU232 -0.0003(2) -0.00029(20)
T2msiU111 0.00042(19) 0.00050(20)
T2msiU221 -0.00056(18) -0.00021(18)
T2msiU331 0.00068(19) 0.00010(19)
T2msiU121 0.00048(14) -0.00045(14)
T2msiU131 -0.00019(16) 0.00008(16)
T2msiU231 -0.00006(14) 0.00011(14)
T2msiU112 -0.0011(2) 0.0001(2)
T2msiU222 -0.0009(2) 0.0007(2)
T2msiU332 0.0003(3) 0.0002(3)
T2msiU122 0.00024(18) -0.00016(18)
T2msiU132 -0.0001(2) 0.0000(2)
T2msiU232 -0.0001(2) 0.0000(2)
T1oalU111 0.00058(19) 0.0005(2)
T1oalU221 0.00095(18) -0.00086(19)
T1oalU331 -0.00041(19) -0.00010(19)
T1oalU121 -0.00061(14) -0.00015(15)
T1oalU131 0.00016(16) -0.00034(16)
T1oalU231 -0.00040(14) 0.00012(15)
T1oalU112 -0.0010(2) -0.0001(2)
T1oalU222 -0.0014(3) -0.0009(2)
T1oalU332 -0.0013(3) 0.0000(3)
T1oalU122 0.00035(18) 0.00033(18)
T1oalU132 -0.0002(2) 0.0002(2)
T1oalU232 0.0002(2) 0.0000(2)
T1malU111 0.00007(20) 0.00050(19)
T1malU221 -0.00036(18) 0.00079(18)
T1malU331 0.00023(18) 0.00003(18)
T1malU121 -0.00055(14) 0.00022(14)
T1malU131 0.00036(16) 0.00003(16)
T1malU231 -0.00024(14) 0.00031(14)
T1malU112 -0.0009(2) 0.0003(2)
T1malU222 -0.0012(2) -0.0001(2)
T1malU332 -0.0008(3) -0.0001(3)
T1malU122 -0.00046(18) 0.00009(18)
T1malU132 0.0000(2) 0.0000(2)
T1malU232 -0.00014(20) -0.0003(2)
T2oalU111 -0.00010(19) 0.0005(2)
T2oalU221 -0.00014(17) 0.00048(17)
T2oalU331 0.00111(19) -0.00029(19)
T2oalU121 -0.00026(14) 0.00021(14)
T2oalU131 0.00016(16) 0.00017(16)
T2oalU231 -0.00087(14) -0.00012(14)
T2oalU112 -0.0012(2) -0.0001(2)
T2oalU222 -0.0010(2) 0.0003(2)
T2oalU332 0.0006(3) 0.0006(3)
T2oalU122 -0.00055(18) 0.00005(18)
T2oalU132 0.0000(2) 0.0000(2)
T2oalU232 -0.0003(2) -0.00029(20)
T2malU111 0.00042(19) 0.00050(20)
T2malU221 -0.00056(18) -0.00021(18)
T2malU331 0.00068(19) 0.00010(19)
T2malU121 0.00048(14) -0.00045(14)
T2malU131 -0.00019(16) 0.00008(16)
T2malU231 -0.00006(14) 0.00011(14)
T2malU112 -0.0011(2) 0.0001(2)
T2malU222 -0.0009(2) 0.0007(2)
T2malU332 0.0003(3) 0.0002(3)
T2malU122 0.00024(18) -0.00016(18)
T2malU132 -0.0001(2) 0.0000(2)
T2malU232 -0.0001(2) 0.0000(2)
OdmU111 -0.0014(5) 0.0012(5)
OdmU221 -0.0013(5) 0.0014(5)
OdmU331 -0.0003(5) -0.0003(5)
OdmU121 -0.0003(4) 0.0005(4)
OdmU131 0.0002(4) -0.0018(4)
OdmU231 -0.0006(4) -0.0007(4)
OdmU112 -0.0016(6) 0.0010(6)
OdmU222 -0.0007(7) -0.0017(7)
OdmU332 0.0015(7) -0.0008(7)
OdmU122 0.0004(5) 0.0000(5)
OdmU132 -0.0025(5) 0.0005(5)
OdmU232 -0.0018(6) 0.0007(5)
Oa2U111 -0.0005(5) -0.0012(5)
Oa2U221 -0.0002(4) 0.0013(4)
Oa2U331 0.0001(5) 0.0000(5)
Oa2U121 -0.0022(4) 0.0006(4)
Oa2U131 -0.0005(4) -0.0001(4)
Oa2U231 -0.0017(4) 0.0003(4)
Oa2U112 -0.0024(5) 0.0014(5)
Oa2U222 -0.0009(6) -0.0005(6)
Oa2U332 -0.0012(6) -0.0009(7)
Oa2U122 0.0009(4) 0.0003(4)
Oa2U132 -0.0010(5) -0.0003(5)
Oa2U232 0.0006(5) 0.0005(5)
OdoU111 0.0008(5) 0.0011(5)
OdoU221 -0.0018(5) 0.0014(5)
OdoU331 0.0005(5) 0.0004(5)
OdoU121 0.0010(4) -0.0015(4)
OdoU131 -0.0012(4) 0.0009(4)
OdoU231 0.0001(4) 0.0008(4)
OdoU112 -0.0021(6) -0.0013(6)
OdoU222 -0.0018(6) -0.0001(6)
OdoU332 -0.0002(7) 0.0000(7)
OdoU122 0.0006(5) 0.0004(5)
OdoU132 -0.0022(5) -0.0001(5)
OdoU232 0.0000(5) 0.0011(5)
Oa1U111 -0.0030(6) 0.0041(6)
Oa1U221 -0.0012(5) -0.0006(5)
Oa1U331 0.0000(5) 0.0008(5)
Oa1U121 -0.0033(4) -0.0010(4)
Oa1U131 -0.0012(4) 0.0013(5)
Oa1U231 -0.0021(4) -0.0003(4)
Oa1U112 -0.0022(6) -0.0004(6)
Oa1U222 -0.0030(7) -0.0001(7)
Oa1U332 -0.0012(7) -0.0001(7)
Oa1U122 -0.0007(5) 0.0005(5)
Oa1U132 -0.0012(5) 0.0002(6)
Oa1U232 -0.0012(5) 0.0000(5)
ObmU111 0.0004(5) 0.0026(6)
ObmU221 -0.0009(5) 0.0019(5)
ObmU331 0.0035(7) 0.0050(6)
ObmU121 -0.0008(4) 0.0001(4)
ObmU131 0.0006(5) 0.0039(5)
ObmU231 -0.0012(5) 0.0001(5)
ObmU112 -0.0009(6) 0.0002(6)
ObmU222 -0.0023(7) -0.0005(7)
ObmU332 0.0022(8) -0.0032(8)
ObmU122 0.0005(5) 0.0004(5)
ObmU132 0.0024(6) -0.0008(6)
ObmU232 0.0008(6) 0.0023(6)
OboU111 0.0006(5) 0.0019(5)
OboU221 -0.0013(5) -0.0012(5)
OboU331 0.0027(6) -0.0004(5)
OboU121 0.0016(4) -0.0002(4)
OboU131 0.0016(5) 0.0007(5)
OboU231 0.0006(4) 0.0005(4)
OboU112 -0.0032(6) 0.0000(6)
OboU222 -0.0014(6) 0.0001(6)
OboU332 0.0021(7) 0.0014(7)
OboU122 -0.0011(5) -0.0007(5)
OboU132 0.0005(5) 0.0001(6)
OboU232 -0.0013(5) -0.0004(5)
OcmU111 -0.0034(5) 0.0015(5)
OcmU221 0.0024(5) 0.0018(5)
OcmU331 -0.0004(5) -0.0007(5)
OcmU121 0.0008(4) 0.0031(4)
OcmU131 0.0000(4) -0.0010(4)
OcmU231 0.0007(4) 0.0011(4)
OcmU112 -0.0021(6) 0.0006(6)
OcmU222 -0.0035(6) 0.0022(7)
OcmU332 -0.0011(7) -0.0005(7)
OcmU122 -0.0012(5) 0.0023(5)
OcmU132 0.0002(5) -0.0004(5)
OcmU232 0.0013(5) 0.0007(5)
OcoU111 0.0006(5) 0.0001(5)
OcoU221 0.0006(5) -0.0023(5)
OcoU331 0.0017(5) -0.0005(5)
OcoU121 0.0005(4) -0.0001(4)
OcoU131 0.0016(4) -0.0019(4)
OcoU231 0.0004(4) 0.0000(4)
OcoU112 -0.0022(6) -0.0010(6)
OcoU222 -0.0040(6) -0.0005(6)
OcoU332 -0.0020(7) -0.0013(7)
OcoU122 -0.0002(5) 0.0012(5)
OcoU132 -0.0010(5) -0.0009(5)
OcoU232 -0.0024(5) 0.0009(5)

11044_p3

Chemical data

Mineral Name: Labradorite [ Help ]

Formula analytical: An68 Ab30.5 Or1.5 [ Help ]

Structural Formula Sum: Ca0.68 Na0.32 Al1.68 Si2.32 O8 [ Help ]

Formula weight: 273.1 Da [ Help ]

Compound Source: Duluth, MN, USA [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,-x3,-x4
3 x1+1/2,x2+1/2,x3,x4+1/2
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2
5 x1,x2,x3+1/2,x4+1/2
6 -x1,-x2,-x3+1/2,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2+1/2,-x3+1/2,-x4

a: 8.1724(2) Å [ Help ]

b: 12.86520(10) Å [ Help ]

c: 14.1968(2) Å [ Help ]

α: 93.5256(8) ° [ Help ]

β: 116.1885(13) ° [ Help ]

γ: 90.2757(14) ° [ Help ]

Volume: 1336.04(4) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.031180 0.062160 -0.134560

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 1.364 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6115 [ Help ]

Nb. of observed reflections: 3085 [ Help ]

Intense reflections threshold: I>σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0313 [ Help ]

wR(obs): 0.0755 [ Help ]

R(all): 0.0710 [ Help ]

wR(all): 0.0814 [ Help ]

S(all): 1.41 [ Help ]

S(obs): 1.91 [ Help ]

Nb. of reflections: 6115 [ Help ]

Nb. of parameters: 384 [ Help ]

Number of constraints: 151 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0402 [ Help ]

Δ/σ(mean): 0.0035 [ Help ]

Δρ(max): 0.55 e_Å-3 [ Help ]

Δρ(min): -0.48 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
M1na Na 0.2673(2) -0.0113(6) 0.0817(4) Uani 0.0325(10) 8 0.32 d ? ? ?
M1ca Ca 0.2673(2) -0.0113(6) 0.0817(4) Uani 0.0325(10) 8 0.253(8) d ? ? ?
M2ca Ca 0.27072(16) 0.03175(10) 0.04610(16) Uani 0.0156(4) 8 0.427(8) d ? ? ?
T1osi Si 0.49416(5) 0.33699(3) -0.10723(3) Uani 0.00919(13) 8 0.438 d ? ? ?
T1msi Si 0.50287(5) 0.31702(3) 0.11574(3) Uani 0.00940(13) 8 0.6317 d ? ? ?
T2osi Si 0.68428(5) 0.10876(3) 0.15795(3) Uani 0.00947(13) 8 0.6477 d ? ? ?
T2msi Si 0.18053(5) 0.37887(3) 0.17855(3) Uani 0.00919(13) 8 0.6026 d ? ? ?
T1oal Al 0.49416(5) 0.33699(3) -0.10723(3) Uani 0.00919(13) 8 0.562 d ? ? ?
T1mal Al 0.50287(5) 0.31702(3) 0.11574(3) Uani 0.00940(13) 8 0.3682 d ? ? ?
T2oal Al 0.68428(5) 0.10876(3) 0.15795(3) Uani 0.00947(13) 8 0.3523 d ? ? ?
T2mal Al 0.18053(5) 0.37887(3) 0.17855(3) Uani 0.00919(13) 8 0.3974 d ? ? ?
Odm O 0.69022(14) 0.36639(8) 0.21566(8) Uani 0.0201(4) 8 1 d ? ? ?
Oa2 O 0.57823(13) -0.00819(7) 0.13879(7) Uani 0.0121(3) 8 1 d ? ? ?
Odo O 0.30180(14) 0.39349(7) 0.30941(8) Uani 0.0165(4) 8 1 d ? ? ?
Oa1 O 0.49801(15) 0.37261(8) 0.01080(7) Uani 0.0181(4) 8 1 d ? ? ?
Obm O 0.31595(14) 0.35340(8) 0.12247(9) Uani 0.0226(4) 8 1 d ? ? ?
Obo O 0.81152(14) 0.10312(7) 0.09377(8) Uani 0.0174(4) 8 1 d ? ? ?
Ocm O 0.51294(14) 0.18777(8) 0.10571(8) Uani 0.0166(4) 8 1 d ? ? ?
Oco O 0.48672(14) 0.21003(8) -0.14051(8) Uani 0.0155(4) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
M1na Na 0.0100(5) 0.061(2) 0.0213(15) -0.0028(7) 0.0054(5) -0.0236(17)
M1ca Ca 0.0100(5) 0.061(2) 0.0213(15) -0.0028(7) 0.0054(5) -0.0236(17)
M2ca Ca 0.0122(4) 0.0188(7) 0.0129(6) 0.0035(3) 0.0033(4) -0.0031(4)
T1osi Si 0.00908(18) 0.01175(18) 0.00644(17) -0.00222(14) 0.00317(14) 0.00071(13)
T1msi Si 0.00948(18) 0.01182(17) 0.00642(16) 0.00310(13) 0.00315(14) -0.00003(13)
T2osi Si 0.00873(18) 0.00843(16) 0.00994(17) 0.00083(13) 0.00302(14) -0.00004(13)
T2msi Si 0.00856(18) 0.00909(17) 0.00894(17) 0.00017(13) 0.00288(14) 0.00160(13)
T1oal Al 0.00908(18) 0.01175(18) 0.00644(17) -0.00222(14) 0.00317(14) 0.00071(13)
T1mal Al 0.00948(18) 0.01182(17) 0.00642(16) 0.00310(13) 0.00315(14) -0.00003(13)
T2oal Al 0.00873(18) 0.00843(16) 0.00994(17) 0.00083(13) 0.00302(14) -0.00004(13)
T2mal Al 0.00856(18) 0.00909(17) 0.00894(17) 0.00017(13) 0.00288(14) 0.00160(13)
Odm O 0.0149(5) 0.0176(5) 0.0165(5) 0.0024(4) -0.0026(4) -0.0037(4)
Oa2 O 0.0126(5) 0.0118(4) 0.0108(4) 0.0001(3) 0.0042(4) 0.0009(3)
Odo O 0.0159(5) 0.0150(5) 0.0119(4) -0.0017(4) 0.0000(4) 0.0011(4)
Oa1 O 0.0251(6) 0.0215(5) 0.0102(5) 0.0015(4) 0.0100(4) 0.0022(4)
Obm O 0.0163(6) 0.0182(5) 0.0368(7) -0.0002(4) 0.0158(5) -0.0043(5)
Obo O 0.0173(5) 0.0132(5) 0.0246(5) -0.0020(4) 0.0124(4) -0.0019(4)
Ocm O 0.0149(5) 0.0194(5) 0.0115(5) 0.0046(4) 0.0027(4) -0.0028(4)
Oco O 0.0133(5) 0.0185(5) 0.0132(5) -0.0038(4) 0.0046(4) 0.0017(4)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
M1na 0.32
M1ca 0.253(8)
M2ca 0.427(8)
T1osi 0.438
T1msi 0.6317
T2osi 0.6477
T2msi 0.6026
T1oal 0.562
T1mal 0.3683
T2oal 0.3523
T2mal 0.3974

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
M1nao1 M1na 1
M1cao1 M1ca 1
M2cao1 M2ca 1
T1osio1 T1osi 1
T1msio1 T1msi 1
T2osio1 T2osi 1
T2msio1 T2msi 1
T1oalo1 T1oal 1
T1malo1 T1mal 1
T2oalo1 T2oal 1
T2malo1 T2mal 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nao1 -0.004(6) -0.016(6)
M1cao1 -0.109(10) 0.051(12)
M2cao1 0.115(12) -0.029(13)
T1osio1 0.3711 0.0293
T1msio1 -0.3455 0.1097
T2osio1 0.3051 0.0166
T2msio1 0.3704 0.038
T1oalo1 -0.3711 -0.0293
T1malo1 0.3455 -0.1097
T2oalo1 -0.3051 -0.0166
T2malo1 -0.3704 -0.038

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
M1nax1 M1na x 1
M1nay1 M1na y 1
M1naz1 M1na z 1
M1cax1 M1ca x 1
M1cay1 M1ca y 1
M1caz1 M1ca z 1
M2cax1 M2ca x 1
M2cay1 M2ca y 1
M2caz1 M2ca z 1
T1osix1 T1osi x 1
T1osiy1 T1osi y 1
T1osiz1 T1osi z 1
T1msix1 T1msi x 1
T1msiy1 T1msi y 1
T1msiz1 T1msi z 1
T2osix1 T2osi x 1
T2osiy1 T2osi y 1
T2osiz1 T2osi z 1
T2msix1 T2msi x 1
T2msiy1 T2msi y 1
T2msiz1 T2msi z 1
T1oalx1 T1oal x 1
T1oaly1 T1oal y 1
T1oalz1 T1oal z 1
T1malx1 T1mal x 1
T1maly1 T1mal y 1
T1malz1 T1mal z 1
T2oalx1 T2oal x 1
T2oaly1 T2oal y 1
T2oalz1 T2oal z 1
T2malx1 T2mal x 1
T2maly1 T2mal y 1
T2malz1 T2mal z 1
Odmx1 Odm x 1
Odmy1 Odm y 1
Odmz1 Odm z 1
Oa2x1 Oa2 x 1
Oa2y1 Oa2 y 1
Oa2z1 Oa2 z 1
Odox1 Odo x 1
Odoy1 Odo y 1
Odoz1 Odo z 1
Oa1x1 Oa1 x 1
Oa1y1 Oa1 y 1
Oa1z1 Oa1 z 1
Obmx1 Obm x 1
Obmy1 Obm y 1
Obmz1 Obm z 1
Obox1 Obo x 1
Oboy1 Obo y 1
Oboz1 Obo z 1
Ocmx1 Ocm x 1
Ocmy1 Ocm y 1
Ocmz1 Ocm z 1
Ocox1 Oco x 1
Ocoy1 Oco y 1
Ocoz1 Oco z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1nax1 -0.0011(3) 0.0023(3)
M1nay1 0.0057(6) -0.0204(7)
M1naz1 -0.0052(5) 0.0070(5)
M1cax1 -0.0011(3) 0.0023(3)
M1cay1 0.0057(6) -0.0204(7)
M1caz1 -0.0052(5) 0.0070(5)
M2cax1 -0.0039(3) 0.0008(3)
M2cay1 -0.0030(2) -0.00102(19)
M2caz1 0.0009(3) -0.0007(2)
T1osix1 -0.00238(11) -0.00423(11)
T1osiy1 0.00225(5) 0.00630(5)
T1osiz1 0.00336(6) 0.00069(6)
T1msix1 -0.00302(11) 0.00450(11)
T1msiy1 -0.00108(5) 0.00572(5)
T1msiz1 0.00280(6) -0.00074(6)
T2osix1 -0.00404(10) 0.00175(11)
T2osiy1 -0.00267(5) 0.00393(5)
T2osiz1 0.00125(6) -0.00109(6)
T2msix1 -0.00295(11) 0.00281(11)
T2msiy1 0.00251(5) -0.00456(5)
T2msiz1 0.00292(6) -0.00009(6)
T1oalx1 -0.00238(11) -0.00423(11)
T1oaly1 0.00225(5) 0.00630(5)
T1oalz1 0.00336(6) 0.00069(6)
T1malx1 -0.00302(11) 0.00450(11)
T1maly1 -0.00108(5) 0.00572(5)
T1malz1 0.00280(6) -0.00074(6)
T2oalx1 -0.00404(10) 0.00175(11)
T2oaly1 -0.00267(5) 0.00393(5)
T2oalz1 0.00125(6) -0.00109(6)
T2malx1 -0.00295(11) 0.00281(11)
T2maly1 0.00251(5) -0.00456(5)
T2malz1 0.00292(6) -0.00009(6)
Odmx1 0.0071(3) 0.0012(3)
Odmy1 0.00247(12) 0.00614(12)
Odmz1 0.00161(14) -0.00119(14)
Oa2x1 -0.0019(2) -0.0022(2)
Oa2y1 0.00038(11) 0.00574(11)
Oa2z1 -0.00045(13) 0.00028(13)
Odox1 -0.0066(3) 0.0032(3)
Odoy1 0.00128(12) -0.00613(11)
Odoz1 -0.00068(14) 0.00021(13)
Oa1x1 -0.0095(3) -0.0005(3)
Oa1y1 -0.00049(12) 0.00895(12)
Oa1z1 -0.00149(14) 0.00106(14)
Obmx1 -0.0032(3) 0.0056(3)
Obmy1 -0.00086(12) -0.00051(12)
Obmz1 0.00913(15) 0.00208(16)
Obox1 -0.0077(3) 0.0031(3)
Oboy1 -0.00039(11) -0.00399(12)
Oboz1 0.00329(15) 0.00058(15)
Ocmx1 0.0002(3) 0.0090(2)
Ocmy1 -0.00490(12) 0.00788(12)
Ocmz1 0.00369(14) -0.00352(14)
Ocox1 0.0015(3) -0.0073(2)
Ocoy1 0.00625(12) 0.00610(12)
Ocoz1 0.00546(14) 0.00097(14)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
M1naU111 M1na U11 1
M1naU221 M1na U22 1
M1naU331 M1na U33 1
M1naU121 M1na U12 1
M1naU131 M1na U13 1
M1naU231 M1na U23 1
M1caU111 M1ca U11 1
M1caU221 M1ca U22 1
M1caU331 M1ca U33 1
M1caU121 M1ca U12 1
M1caU131 M1ca U13 1
M1caU231 M1ca U23 1
M2caU111 M2ca U11 1
M2caU221 M2ca U22 1
M2caU331 M2ca U33 1
M2caU121 M2ca U12 1
M2caU131 M2ca U13 1
M2caU231 M2ca U23 1
T1osiU111 T1osi U11 1
T1osiU221 T1osi U22 1
T1osiU331 T1osi U33 1
T1osiU121 T1osi U12 1
T1osiU131 T1osi U13 1
T1osiU231 T1osi U23 1
T1msiU111 T1msi U11 1
T1msiU221 T1msi U22 1
T1msiU331 T1msi U33 1
T1msiU121 T1msi U12 1
T1msiU131 T1msi U13 1
T1msiU231 T1msi U23 1
T2osiU111 T2osi U11 1
T2osiU221 T2osi U22 1
T2osiU331 T2osi U33 1
T2osiU121 T2osi U12 1
T2osiU131 T2osi U13 1
T2osiU231 T2osi U23 1
T2msiU111 T2msi U11 1
T2msiU221 T2msi U22 1
T2msiU331 T2msi U33 1
T2msiU121 T2msi U12 1
T2msiU131 T2msi U13 1
T2msiU231 T2msi U23 1
T1oalU111 T1oal U11 1
T1oalU221 T1oal U22 1
T1oalU331 T1oal U33 1
T1oalU121 T1oal U12 1
T1oalU131 T1oal U13 1
T1oalU231 T1oal U23 1
T1malU111 T1mal U11 1
T1malU221 T1mal U22 1
T1malU331 T1mal U33 1
T1malU121 T1mal U12 1
T1malU131 T1mal U13 1
T1malU231 T1mal U23 1
T2oalU111 T2oal U11 1
T2oalU221 T2oal U22 1
T2oalU331 T2oal U33 1
T2oalU121 T2oal U12 1
T2oalU131 T2oal U13 1
T2oalU231 T2oal U23 1
T2malU111 T2mal U11 1
T2malU221 T2mal U22 1
T2malU331 T2mal U33 1
T2malU121 T2mal U12 1
T2malU131 T2mal U13 1
T2malU231 T2mal U23 1
OdmU111 Odm U11 1
OdmU221 Odm U22 1
OdmU331 Odm U33 1
OdmU121 Odm U12 1
OdmU131 Odm U13 1
OdmU231 Odm U23 1
Oa2U111 Oa2 U11 1
Oa2U221 Oa2 U22 1
Oa2U331 Oa2 U33 1
Oa2U121 Oa2 U12 1
Oa2U131 Oa2 U13 1
Oa2U231 Oa2 U23 1
OdoU111 Odo U11 1
OdoU221 Odo U22 1
OdoU331 Odo U33 1
OdoU121 Odo U12 1
OdoU131 Odo U13 1
OdoU231 Odo U23 1
Oa1U111 Oa1 U11 1
Oa1U221 Oa1 U22 1
Oa1U331 Oa1 U33 1
Oa1U121 Oa1 U12 1
Oa1U131 Oa1 U13 1
Oa1U231 Oa1 U23 1
ObmU111 Obm U11 1
ObmU221 Obm U22 1
ObmU331 Obm U33 1
ObmU121 Obm U12 1
ObmU131 Obm U13 1
ObmU231 Obm U23 1
OboU111 Obo U11 1
OboU221 Obo U22 1
OboU331 Obo U33 1
OboU121 Obo U12 1
OboU131 Obo U13 1
OboU231 Obo U23 1
OcmU111 Ocm U11 1
OcmU221 Ocm U22 1
OcmU331 Ocm U33 1
OcmU121 Ocm U12 1
OcmU131 Ocm U13 1
OcmU231 Ocm U23 1
OcoU111 Oco U11 1
OcoU221 Oco U22 1
OcoU331 Oco U33 1
OcoU121 Oco U12 1
OcoU131 Oco U13 1
OcoU231 Oco U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
M1naU111 -0.0023(11) -0.0002(10)
M1naU221 0.015(3) -0.027(3)
M1naU331 0.004(2) -0.003(2)
M1naU121 0.0073(12) -0.0078(10)
M1naU131 -0.0033(11) 0.0041(10)
M1naU231 -0.005(2) 0.011(2)
M1caU111 -0.0023(11) -0.0002(10)
M1caU221 0.015(3) -0.027(3)
M1caU331 0.004(2) -0.003(2)
M1caU121 0.0073(12) -0.0078(10)
M1caU131 -0.0033(11) 0.0041(10)
M1caU231 -0.005(2) 0.011(2)
M2caU111 -0.0055(9) 0.0059(9)
M2caU221 -0.0085(13) 0.0104(13)
M2caU331 -0.0075(12) 0.0090(11)
M2caU121 0.0006(7) 0.0011(6)
M2caU131 -0.0020(8) 0.0023(8)
M2caU231 0.0016(9) -0.0010(8)
T1osiU111 0.0009(4) 0.0017(4)
T1osiU221 0.0020(4) -0.0022(3)
T1osiU331 -0.0007(4) 0.0000(4)
T1osiU121 -0.0025(3) -0.0003(3)
T1osiU131 0.0004(4) -0.0002(4)
T1osiU231 -0.0003(3) 0.0001(3)
T1msiU111 -0.0008(5) 0.0008(4)
T1msiU221 0.0006(4) 0.0005(3)
T1msiU331 -0.0003(4) -0.0003(4)
T1msiU121 -0.0016(3) 0.0002(3)
T1msiU131 0.0001(4) -0.0003(4)
T1msiU231 -0.0004(3) 0.0008(3)
T2osiU111 -0.0006(4) 0.0013(4)
T2osiU221 0.0009(3) 0.0004(3)
T2osiU331 0.0009(4) -0.0007(4)
T2osiU121 -0.0007(3) 0.0010(3)
T2osiU131 -0.0003(4) -0.0004(4)
T2osiU231 -0.0010(3) -0.0001(3)
T2msiU111 -0.0002(4) 0.0016(4)
T2msiU221 -0.0013(3) -0.0005(3)
T2msiU331 0.0002(4) -0.0003(4)
T2msiU121 0.0014(3) -0.0005(3)
T2msiU131 -0.0006(4) -0.0004(4)
T2msiU231 0.0002(3) 0.0005(3)
T1oalU111 0.0009(4) 0.0017(4)
T1oalU221 0.0020(4) -0.0022(3)
T1oalU331 -0.0007(4) 0.0000(4)
T1oalU121 -0.0025(3) -0.0003(3)
T1oalU131 0.0004(4) -0.0002(4)
T1oalU231 -0.0003(3) 0.0001(3)
T1malU111 -0.0008(5) 0.0008(4)
T1malU221 0.0006(4) 0.0005(3)
T1malU331 -0.0003(4) -0.0003(4)
T1malU121 -0.0016(3) 0.0002(3)
T1malU131 0.0001(4) -0.0003(4)
T1malU231 -0.0004(3) 0.0008(3)
T2oalU111 -0.0006(4) 0.0013(4)
T2oalU221 0.0009(3) 0.0004(3)
T2oalU331 0.0009(4) -0.0007(4)
T2oalU121 -0.0007(3) 0.0010(3)
T2oalU131 -0.0003(4) -0.0004(4)
T2oalU231 -0.0010(3) -0.0001(3)
T2malU111 -0.0002(4) 0.0016(4)
T2malU221 -0.0013(3) -0.0005(3)
T2malU331 0.0002(4) -0.0003(4)
T2malU121 0.0014(3) -0.0005(3)
T2malU131 -0.0006(4) -0.0004(4)
T2malU231 0.0002(3) 0.0005(3)
OdmU111 -0.0015(12) 0.0000(12)
OdmU221 -0.0009(9) 0.0012(9)
OdmU331 -0.0005(11) -0.0011(11)
OdmU121 -0.0021(8) 0.0003(8)
OdmU131 0.0002(10) -0.0040(10)
OdmU231 -0.0029(8) -0.0012(8)
Oa2U111 0.0015(11) -0.0016(11)
Oa2U221 -0.0005(8) 0.0019(8)
Oa2U331 0.0000(10) 0.0005(10)
Oa2U121 -0.0034(7) 0.0011(7)
Oa2U131 0.0011(9) 0.0003(9)
Oa2U231 -0.0025(7) 0.0000(7)
OdoU111 -0.0011(12) 0.0056(12)
OdoU221 0.0001(9) 0.0013(9)
OdoU331 -0.0002(10) 0.0014(10)
OdoU121 0.0029(8) -0.0026(7)
OdoU131 -0.0012(10) 0.0026(10)
OdoU231 0.0000(8) 0.0005(8)
Oa1U111 -0.0036(13) 0.0091(13)
Oa1U221 -0.0007(10) -0.0018(9)
Oa1U331 -0.0013(10) 0.0022(10)
Oa1U121 -0.0069(8) 0.0000(8)
Oa1U131 -0.0011(10) 0.0033(10)
Oa1U231 -0.0034(8) 0.0005(8)
ObmU111 0.0025(12) 0.0004(12)
ObmU221 -0.0040(9) 0.0026(9)
ObmU331 0.0049(12) 0.0063(14)
ObmU121 -0.0004(8) -0.0012(8)
ObmU131 0.0037(11) 0.0038(11)
ObmU231 0.0003(8) -0.0002(9)
OboU111 -0.0004(12) 0.0026(12)
OboU221 -0.0021(9) -0.0008(8)
OboU331 0.0012(11) -0.0008(12)
OboU121 0.0041(7) 0.0000(8)
OboU131 0.0007(10) 0.0005(11)
OboU231 0.0023(8) 0.0006(8)
OcmU111 -0.0055(12) 0.0011(12)
OcmU221 0.0045(9) 0.0041(9)
OcmU331 -0.0018(10) -0.0009(10)
OcmU121 -0.0011(8) 0.0040(7)
OcmU131 0.0001(9) -0.0010(9)
OcmU231 0.0001(8) 0.0015(8)
OcoU111 0.0037(11) -0.0005(12)
OcoU221 0.0030(9) -0.0035(9)
OcoU331 -0.0012(10) -0.0007(11)
OcoU121 -0.0003(7) 0.0007(8)
OcoU131 0.0026(9) -0.0023(10)
OcoU231 0.0000(8) -0.0012(8)