B-IncStrDB

Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li_3xNd_2/3-xTiO₃ Perovskites

Authors:

Abakumov, Artem M.; Erni, Rolf; Tsirlin, Alexander A.; Rossell, Marta D.; Batuk, Dmitry; Nenert, Gwilherm; Van Tendeloo, Gustaaf

Journal:

Chemistry Of Materials 25 2670-2683 (2013)

DOI:

https://dx.doi.org/10.1021/cm4012052

B-IncStrDB ID: UE65CRKG1b5 Entry date: 2021-12-24 Last revision: 2024-01-02

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I

Chemical data

Structural Formula Sum: Li0.15 Nd0.617 O3 Ti1 [ Help ]

Formula weight: 185.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pmmm(α,1/2,0)000(1/2,β,0)000 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4,x5
2	-x1,-x2,x3,-x4,-x5
3	-x1,x2,-x3,x2-x4,-x1+x5
4	x1,-x2,-x3,-x2+x4,x1-x5
5	-x1,-x2,-x3,-x4,-x5
6	x1,x2,-x3,x4,x5
7	x1,-x2,x3,-x2+x4,x1-x5
8	-x1,x2,x3,x2-x4,-x1+x5

a: 3.831048(5) Å [ Help ]

b: 3.827977(4) Å [ Help ]

c: 7.724355(8) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 113.2789(2) Å³ [ Help ]

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.451301	0.500000	0.000000
2	0.500000	0.419236	0.000000

Z: 2 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 3.497 mm^-1 [ Help ]

Refinement details

R(obs): 0.0450 [ Help ]

wR(obs): 0.0232 [ Help ]

R(all): 0.0517 [ Help ]

wR(all): 0.0235 [ Help ]

S(all): 2.02 [ Help ]

Nb. of parameters: 130 [ Help ]

Number of restraints: 3 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 1.2845 [ Help ]

Δ/σ(mean): 0.1180 [ Help ]

Δρ(max): 4.91 e_Å^-3 [ Help ]

Δρ(min): -6.62 e_Å^-3 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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
Nd1	Nd	0	0	0	Uiso	0.00846(6)	1	1	d	.	.	.
Nd2	Nd	0	0	0.5	Uiso	0.0016(3)	1	0.2435	d	.	.	.
Li2	Li	0.855(5)	0	0.5	Uiso	0.0016(3)	2	0.15	d	.	.	.
Ti	Ti	0.5	0.5	0.26324(5)	Uiso	0.00550(9)	2	1	d	.	.	.
O1	O	0.5	0.5	0	Uiso	0.00369(11)	1	1	d	.	.	.
O2	O	0.5	0.5	0.5	Uiso	0.00369(11)	1	1	d	.	.	.
O3	O	0	0.5	0.24006(17)	Uiso	0.00369(11)	2	1	d	.	.	.
O4	O	0.5	0	0.22727(15)	Uiso	0.00369(11)	2	1	d	.	.	.

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

Wave vector code	q_1	q_2
1	1	0
2	0	1
3	1	1
4	-1	1
5	2	0
6	0	2

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Nd1x1	Nd1	x	1
Nd1y1	Nd1	y	1
Nd1z1	Nd1	z	1
Nd1x2	Nd1	x	2
Nd1y2	Nd1	y	2
Nd1z2	Nd1	z	2
Nd1x3	Nd1	x	3
Nd1y3	Nd1	y	3
Nd1z3	Nd1	z	3
Nd1x4	Nd1	x	4
Nd1y4	Nd1	y	4
Nd1z4	Nd1	z	4
Nd2x1	Nd2	x	1
Nd2y1	Nd2	y	1
Nd2z1	Nd2	z	1
Nd2x2	Nd2	x	2
Nd2y2	Nd2	y	2
Nd2z2	Nd2	z	2
Nd2x3	Nd2	x	3
Nd2y3	Nd2	y	3
Nd2z3	Nd2	z	3
Nd2x4	Nd2	x	4
Nd2y4	Nd2	y	4
Nd2z4	Nd2	z	4
Nd2x5	Nd2	x	5
Nd2y5	Nd2	y	5
Nd2z5	Nd2	z	5
Nd2x6	Nd2	x	6
Nd2y6	Nd2	y	6
Nd2z6	Nd2	z	6
li2x1	Li2	x	1
li2y1	Li2	y	1
li2z1	Li2	z	1
li2x2	Li2	x	2
li2y2	Li2	y	2
li2z2	Li2	z	2
li2x3	Li2	x	3
li2y3	Li2	y	3
li2z3	Li2	z	3
li2x4	Li2	x	4
li2y4	Li2	y	4
li2z4	Li2	z	4
Tix1	Ti	x	1
Tiy1	Ti	y	1
Tiz1	Ti	z	1
Tix2	Ti	x	2
Tiy2	Ti	y	2
Tiz2	Ti	z	2
Tix3	Ti	x	3
Tiy3	Ti	y	3
Tiz3	Ti	z	3
Tix4	Ti	x	4
Tiy4	Ti	y	4
Tiz4	Ti	z	4
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O1x4	O1	x	4
O1y4	O1	y	4
O1z4	O1	z	4
O1x5	O1	x	5
O1y5	O1	y	5
O1z5	O1	z	5
O1x6	O1	x	6
O1y6	O1	y	6
O1z6	O1	z	6
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O2x4	O2	x	4
O2y4	O2	y	4
O2z4	O2	z	4
O2x5	O2	x	5
O2y5	O2	y	5
O2z5	O2	z	5
O2x6	O2	x	6
O2y6	O2	y	6
O2z6	O2	z	6
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3x3	O3	x	3
O3y3	O3	y	3
O3z3	O3	z	3
O3x4	O3	x	4
O3y4	O3	y	4
O3z4	O3	z	4
O3x5	O3	x	5
O3y5	O3	y	5
O3z5	O3	z	5
O3x6	O3	x	6
O3y6	O3	y	6
O3z6	O3	z	6
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O4x2	O4	x	2
O4y2	O4	y	2
O4z2	O4	z	2
O4x3	O4	x	3
O4y3	O4	y	3
O4z3	O4	z	3
O4x4	O4	x	4
O4y4	O4	y	4
O4z4	O4	z	4
O4x5	O4	x	5
O4y5	O4	y	5
O4z5	O4	z	5
O4x6	O4	x	6
O4y6	O4	y	6
O4z6	O4	z	6

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Nd1x1	0	-0.0018(4)
Nd1y1	0	0
Nd1z1	0	0
Nd1x2	0	0
Nd1y2	0	0.0010(3)
Nd1z2	0	0
Nd1x3	0	0.0106(3)
Nd1y3	0	0.0141(2)
Nd1z3	0	0
Nd1x4	0	-0.0106(3)
Nd1y4	0	0.0141(2)
Nd1z4	0	0
Nd2x1	0	-0.010(2)
Nd2y1	0	0
Nd2z1	0	0
Nd2x2	0	0
Nd2y2	0	-0.0046(15)
Nd2z2	0	0
Nd2x3	0	-0.0031(10)
Nd2y3	0	-0.0073(9)
Nd2z3	0	0
Nd2x4	0	0.0031(10)
Nd2y4	0	-0.0073(9)
Nd2z4	0	0
Nd2x5	0	0.0397(11)
Nd2y5	0	0
Nd2z5	0	0
Nd2x6	0	0
Nd2y6	0	-0.0401(10)
Nd2z6	0	0
li2x1	0	0
li2y1	0	0
li2z1	0	0
li2x2	-0.033(8)	0.016(4)
li2y2	-0.080(4)	-0.163(8)
li2z2	0	0
li2x3	0	0
li2y3	-0.024(8)	0
li2z3	0	0
li2x4	0	0
li2y4	0.015(5)	-0.019(6)
li2z4	0	0
Tix1	0	0
Tiy1	0	-0.0079(7)
Tiz1	0	0
Tix2	0	-0.0059(6)
Tiy2	0	0
Tiz2	0	0
Tix3	0	0.0039(5)
Tiy3	0	0
Tiz3	0.0013(3)	0
Tix4	0	-0.0039(5)
Tiy4	0	0
Tiz4	0.0013(3)	0
O1x1	0	0
O1y1	0	-0.0783(7)
O1z1	0	0
O1x2	0	-0.0882(7)
O1y2	0	0
O1z2	0	0
O1x3	0	0.0114(8)
O1y3	0	0.0349(7)
O1z3	0	0
O1x4	0	-0.0114(8)
O1y4	0	0.0349(7)
O1z4	0	0
O1x5	0	-0.0263(11)
O1y5	0	0
O1z5	0	0
O1x6	0	0
O1y6	0	0.0074(13)
O1z6	0	0
O2x1	0	0
O2y1	0	0.1089(9)
O2z1	0	0
O2x2	0	0.0975(8)
O2y2	0	0
O2z2	0	0
O2x3	0	0.0107(10)
O2y3	0	-0.0248(11)
O2z3	0	0
O2x4	0	-0.0107(10)
O2y4	0	-0.0248(11)
O2z4	0	0
O2x5	0	0.0270(16)
O2y5	0	0
O2z5	0	0
O2x6	0	0
O2y6	0	-0.0151(18)
O2z6	0	0
O3x1	0	0
O3y1	0	0.0553(6)
O3z1	0	0
O3x2	0	0
O3y2	0	0.0337(7)
O3z2	0.0467(2)	0
O3x3	0	-0.0038(6)
O3y3	0	-0.0088(5)
O3z3	-0.0066(3)	0
O3x4	0	-0.0038(6)
O3y4	0	0.0088(5)
O3z4	0.0066(3)	0
O3x5	0	-0.0015(17)
O3y5	0	0
O3z5	-0.0104(5)	0
O3x6	0	0
O3y6	0	0.0419(7)
O3z6	-0.0003(4)	0
O4x1	0	-0.0450(7)
O4y1	0	0
O4z1	0.0424(2)	0
O4x2	0	-0.0505(7)
O4y2	0	0
O4z2	0	0
O4x3	0	-0.0201(5)
O4y3	0	-0.0035(7)
O4z3	0.0010(3)	0
O4x4	0	-0.0201(5)
O4y4	0	0.0035(7)
O4z4	-0.0010(3)	0
O4x5	0	-0.0329(9)
O4y5	0	0
O4z5	0.0076(3)	0
O4x6	0	0
O4y6	0	0.0053(16)
O4z6	-0.0052(6)	0

AI_ortho

Chemical data

Crystallographic data and experimental details

a: 38.310600 Å [ Help ]

b: 38.279869 Å [ Help ]

c: 7.724372 Å [ Help ]

α: 90.0000 ° [ Help ]

β: 90.0000 ° [ Help ]

γ: 90.0000 ° [ Help ]

Z: 1 [ Help ]

Space group name (H-M): P 2 m m [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	x,-y,-z
3	x,y,-z
4	x,-y,z

Refinement details

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	Occupancy
Nd1	Nd	0.050622	0.799262	0.000000	1.0000
Nd3	Nd	0.150774	0.799845	0.000000	1.0000
Nd5	Nd	0.249923	0.800386	0.000000	1.0000
Nd7	Nd	0.349121	0.799944	0.000000	1.0000
Nd9	Nd	0.449346	0.799225	0.000000	1.0000
Nd11	Nd	0.549087	0.798628	0.000000	1.0000
Nd13	Nd	0.651344	0.799276	0.000000	1.0000
Nd15	Nd	0.750038	0.795631	0.000000	1.0000
Nd17	Nd	0.848749	0.799518	0.000000	1.0000
Nd19	Nd	0.950921	0.798788	0.000000	1.0000
Nd21	Nd	0.052598	0.900896	0.000000	1.0000
Nd23	Nd	0.152322	0.897605	0.000000	1.0000
Nd25	Nd	0.249999	0.900786	0.000000	1.0000
Nd27	Nd	0.347499	0.897634	0.000000	1.0000
Nd29	Nd	0.447216	0.900822	0.000000	1.0000
Nd31	Nd	0.552137	0.897239	0.000000	1.0000
Nd33	Nd	0.650559	0.898049	0.000000	1.0000
Nd35	Nd	0.750085	0.897462	0.000000	1.0000
Nd37	Nd	0.849548	0.898171	0.000000	1.0000
Nd39	Nd	0.947924	0.897299	0.000000	1.0000
Nd41	Nd	0.048793	0.000000	0.000000	1.0000
Nd42	Nd	0.151093	0.000000	0.000000	1.0000
Nd43	Nd	0.250814	0.000000	0.000000	1.0000
Nd44	Nd	0.348848	0.000000	0.000000	1.0000
Nd45	Nd	0.450973	0.000000	0.000000	1.0000
Nd46	Nd	0.548731	0.000000	0.000000	1.0000
Nd47	Nd	0.653050	0.000000	0.000000	1.0000
Nd48	Nd	0.749762	0.000000	0.000000	1.0000
Nd49	Nd	0.849066	0.000000	0.000000	1.0000
Nd50	Nd	0.951075	0.000000	0.000000	1.0000
Nd51	Nd	0.052598	0.299610	0.000000	1.0000
Nd53	Nd	0.151723	0.297035	0.000000	1.0000
Nd55	Nd	0.249928	0.298860	0.000000	1.0000
Nd57	Nd	0.348256	0.297008	0.000000	1.0000
Nd59	Nd	0.447631	0.299485	0.000000	1.0000
Nd61	Nd	0.551565	0.299552	0.000000	1.0000
Nd63	Nd	0.652263	0.300019	0.000000	1.0000
Nd65	Nd	0.749996	0.299859	0.000000	1.0000
Nd67	Nd	0.847645	0.299927	0.000000	1.0000
Nd69	Nd	0.948490	0.299392	0.000000	1.0000
Nd71	Nd	0.049368	0.400260	0.000000	1.0000
Nd73	Nd	0.152157	0.397600	0.000000	1.0000
Nd75	Nd	0.249785	0.396548	0.000000	1.0000
Nd77	Nd	0.347134	0.397748	0.000000	1.0000
Nd79	Nd	0.451261	0.400351	0.000000	1.0000
Nd81	Nd	0.548233	0.398005	0.000000	1.0000
Nd83	Nd	0.650710	0.401566	0.000000	1.0000
Nd85	Nd	0.749589	0.397267	0.000000	1.0000
Nd87	Nd	0.848957	0.401266	0.000000	1.0000
Nd89	Nd	0.951455	0.397745	0.000000	1.0000
Nd91	Nd	0.152007	0.500000	0.000000	1.0000
Nd92	Nd	0.249871	0.500000	0.000000	1.0000
Nd93	Nd	0.348206	0.500000	0.000000	1.0000
Nd94	Nd	0.446271	0.500000	0.000000	1.0000
Nd95	Nd	0.551288	0.500000	0.000000	1.0000
Nd96	Nd	0.651089	0.500000	0.000000	1.0000
Nd97	Nd	0.749874	0.500000	0.000000	1.0000
Nd98	Nd	0.848465	0.500000	0.000000	1.0000
Nd99	Nd	0.948683	0.500000	0.000000	1.0000
Nd10a	Nd	0.054501	0.500000	0.000000	1.0000
Nd10b	Nd	0.347248	0.898389	0.500000	1.0000
Nd10c	Nd	0.550619	0.900328	0.500000	1.0000
Nd10d	Nd	0.749587	0.898436	0.500000	1.0000
Nd10e	Nd	0.948594	0.901231	0.500000	1.0000
Nd10f	Nd	0.150943	0.301104	0.500000	1.0000
Nd11a	Nd	0.348575	0.300851	0.500000	1.0000
Nd11b	Nd	0.550515	0.298184	0.500000	1.0000
Nd11c	Nd	0.750007	0.298361	0.500000	1.0000
Nd11d	Nd	0.949035	0.297509	0.500000	1.0000
Nd11e	Nd	0.152531	0.898220	0.500000	1.0000
Nd12a	Nd	0.150711	0.500000	0.500000	1.0000
Nd12b	Nd	0.348883	0.500000	0.500000	1.0000
Nd12c	Nd	0.554520	0.500000	0.500000	1.0000
Nd12d	Nd	0.749903	0.500000	0.500000	1.0000
Nd12e	Nd	0.944549	0.500000	0.500000	1.0000
Li1	Li	0.036183	0.805531	0.500000	1.0000
Li3	Li	0.249882	0.794427	0.500000	1.0000
Li5	Li	0.463713	0.805361	0.500000	1.0000
Li7	Li	0.648119	0.785022	0.500000	1.0000
Li9	Li	0.851856	0.785245	0.500000	1.0000
Li11	Li	0.033687	0.000000	0.500000	1.0000
Li12	Li	0.240609	0.000000	0.500000	1.0000
Li13	Li	0.466038	0.000000	0.500000	1.0000
Li14	Li	0.640707	0.000000	0.500000	1.0000
Li15	Li	0.820206	0.000000	0.500000	1.0000
Li16	Li	0.029726	0.396259	0.500000	1.0000
Li18	Li	0.249152	0.381112	0.500000	1.0000
Li20	Li	0.441397	0.387526	0.500000	1.0000
Li22	Li	0.646184	0.386416	0.500000	1.0000
Li24	Li	0.853847	0.390022	0.500000	1.0000
Ti1	Ti	0.999396	0.749210	0.263269	1.0000
Ti5	Ti	0.100604	0.750420	0.263269	1.0000
Ti9	Ti	0.199396	0.749400	0.263269	1.0000
Ti13	Ti	0.300604	0.749400	0.263269	1.0000
Ti17	Ti	0.399396	0.750420	0.263269	1.0000
Ti21	Ti	0.500604	0.749210	0.263269	1.0000
Ti25	Ti	0.599396	0.750859	0.263269	1.0000
Ti29	Ti	0.700604	0.750111	0.263269	1.0000
Ti33	Ti	0.799396	0.750111	0.263269	1.0000
Ti37	Ti	0.900604	0.750859	0.263269	1.0000
Ti41	Ti	0.001270	0.850791	0.263269	1.0000
Ti45	Ti	0.100144	0.849183	0.264048	1.0000
Ti49	Ti	0.200730	0.849957	0.264529	1.0000
Ti53	Ti	0.299270	0.849957	0.264529	1.0000
Ti57	Ti	0.399856	0.849183	0.264048	1.0000
Ti61	Ti	0.498730	0.850791	0.263269	1.0000
Ti65	Ti	0.599856	0.849538	0.262490	1.0000
Ti69	Ti	0.699270	0.850532	0.262009	1.0000
Ti73	Ti	0.800730	0.850532	0.262009	1.0000
Ti77	Ti	0.900144	0.849538	0.262490	1.0000
Ti81	Ti	0.001078	0.949209	0.263269	1.0000
Ti85	Ti	0.101210	0.950572	0.264529	1.0000
Ti89	Ti	0.200204	0.949646	0.265308	1.0000
Ti93	Ti	0.299796	0.949646	0.265308	1.0000
Ti97	Ti	0.398790	0.950572	0.264529	1.0000
Ti10a	Ti	0.498922	0.949209	0.263269	1.0000
Ti10b	Ti	0.598790	0.950707	0.262009	1.0000
Ti10c	Ti	0.699796	0.949866	0.261230	1.0000
Ti11a	Ti	0.800204	0.949866	0.261230	1.0000
Ti11b	Ti	0.901210	0.950707	0.262009	1.0000
Ti12a	Ti	0.999707	0.349209	0.263269	1.0000
Ti12b	Ti	0.098879	0.350817	0.262490	1.0000
Ti12c	Ti	0.200247	0.350043	0.262009	1.0000
Ti13a	Ti	0.299753	0.350043	0.262009	1.0000
Ti13b	Ti	0.401121	0.350817	0.262490	1.0000
Ti14a	Ti	0.500293	0.349209	0.263269	1.0000
Ti14b	Ti	0.601121	0.350462	0.264048	1.0000
Ti14c	Ti	0.699753	0.349468	0.264529	1.0000
Ti15a	Ti	0.800247	0.349468	0.264529	1.0000
Ti15b	Ti	0.898879	0.350462	0.264048	1.0000
Ti16a	Ti	0.998549	0.450791	0.263269	1.0000
Ti16b	Ti	0.099164	0.449428	0.262009	1.0000
Ti16c	Ti	0.199423	0.450354	0.261230	1.0000
Ti17a	Ti	0.300577	0.450354	0.261230	1.0000
Ti17b	Ti	0.400836	0.449428	0.262009	1.0000
Ti18a	Ti	0.501451	0.450791	0.263269	1.0000
Ti18b	Ti	0.600836	0.449293	0.264529	1.0000
Ti18c	Ti	0.700577	0.450134	0.265308	1.0000
Ti19a	Ti	0.799423	0.450134	0.265308	1.0000
Ti19b	Ti	0.899164	0.449293	0.264529	1.0000
O1	O	0.990511	0.740571	0.000000	1.0000
O3	O	0.105905	0.758756	0.000000	1.0000
O5	O	0.188296	0.748911	0.000000	1.0000
O7	O	0.311704	0.748911	0.000000	1.0000
O9	O	0.394095	0.758756	0.000000	1.0000
O11	O	0.509489	0.740571	0.000000	1.0000
O13	O	0.586927	0.756501	0.000000	1.0000
O15	O	0.707274	0.745261	0.000000	1.0000
O17	O	0.792726	0.745261	0.000000	1.0000
O19	O	0.913073	0.756501	0.000000	1.0000
O21	O	0.006842	0.863020	0.000000	1.0000
O23	O	0.088065	0.846874	0.000000	1.0000
O25	O	0.205204	0.857981	0.000000	1.0000
O27	O	0.294796	0.857981	0.000000	1.0000
O29	O	0.411935	0.846874	0.000000	1.0000
O31	O	0.493158	0.863020	0.000000	1.0000
O33	O	0.604767	0.845050	0.000000	1.0000
O35	O	0.690366	0.855028	0.000000	1.0000
O37	O	0.809634	0.855028	0.000000	1.0000
O39	O	0.895233	0.845050	0.000000	1.0000
O41	O	0.995718	0.942790	0.000000	1.0000
O43	O	0.098256	0.960196	0.000000	1.0000
O45	O	0.194436	0.949869	0.000000	1.0000
O47	O	0.305564	0.949869	0.000000	1.0000
O49	O	0.401744	0.960196	0.000000	1.0000
O51	O	0.504282	0.942790	0.000000	1.0000
O53	O	0.594576	0.959499	0.000000	1.0000
O55	O	0.701134	0.948741	0.000000	1.0000
O57	O	0.798866	0.948741	0.000000	1.0000
O59	O	0.905424	0.959499	0.000000	1.0000
O61	O	0.008511	0.344161	0.000000	1.0000
O63	O	0.089414	0.360307	0.000000	1.0000
O65	O	0.205719	0.349201	0.000000	1.0000
O67	O	0.294281	0.349201	0.000000	1.0000
O69	O	0.410586	0.360307	0.000000	1.0000
O71	O	0.491489	0.344161	0.000000	1.0000
O73	O	0.603418	0.362132	0.000000	1.0000
O75	O	0.689851	0.352153	0.000000	1.0000
O77	O	0.810149	0.352153	0.000000	1.0000
O79	O	0.896582	0.362132	0.000000	1.0000
O81	O	0.998417	0.461649	0.000000	1.0000
O83	O	0.100440	0.444242	0.000000	1.0000
O85	O	0.195270	0.454569	0.000000	1.0000
O87	O	0.304730	0.454569	0.000000	1.0000
O89	O	0.399560	0.444242	0.000000	1.0000
O91	O	0.501583	0.461649	0.000000	1.0000
O93	O	0.592392	0.444939	0.000000	1.0000
O95	O	0.700300	0.455697	0.000000	1.0000
O97	O	0.799700	0.455697	0.000000	1.0000
O99	O	0.907608	0.444939	0.000000	1.0000
O101	O	0.009691	0.759754	0.500000	1.0000
O103	O	0.093525	0.738495	0.500000	1.0000
O105	O	0.211678	0.747166	0.500000	1.0000
O107	O	0.288322	0.747166	0.500000	1.0000
O109	O	0.406475	0.738495	0.500000	1.0000
O111	O	0.490309	0.759754	0.500000	1.0000
O113	O	0.612906	0.745723	0.500000	1.0000
O115	O	0.692296	0.758862	0.500000	1.0000
O117	O	0.807704	0.758862	0.500000	1.0000
O119	O	0.887094	0.745723	0.500000	1.0000
O121	O	0.993491	0.840636	0.500000	1.0000
O123	O	0.112132	0.855357	0.500000	1.0000
O125	O	0.194558	0.842645	0.500000	1.0000
O127	O	0.305442	0.842645	0.500000	1.0000
O129	O	0.387868	0.855357	0.500000	1.0000
O131	O	0.506509	0.840636	0.500000	1.0000
O133	O	0.594299	0.861205	0.500000	1.0000
O135	O	0.709416	0.852107	0.500000	1.0000
O137	O	0.790584	0.852107	0.500000	1.0000
O139	O	0.905701	0.861205	0.500000	1.0000
O141	O	0.005148	0.959995	0.500000	1.0000
O143	O	0.101963	0.941233	0.500000	1.0000
O145	O	0.205647	0.951448	0.500000	1.0000
O147	O	0.294353	0.951448	0.500000	1.0000
O149	O	0.398037	0.941233	0.500000	1.0000
O151	O	0.494852	0.959995	0.500000	1.0000
O153	O	0.604468	0.943467	0.500000	1.0000
O155	O	0.698327	0.955062	0.500000	1.0000
O157	O	0.801673	0.955062	0.500000	1.0000
O159	O	0.895532	0.943467	0.500000	1.0000
O161	O	0.990829	0.360144	0.500000	1.0000
O163	O	0.109979	0.345423	0.500000	1.0000
O165	O	0.193736	0.358135	0.500000	1.0000
O167	O	0.306264	0.358135	0.500000	1.0000
O169	O	0.390021	0.345423	0.500000	1.0000
O171	O	0.509171	0.360144	0.500000	1.0000
O173	O	0.596452	0.339575	0.500000	1.0000
O175	O	0.710239	0.348673	0.500000	1.0000
O177	O	0.789761	0.348673	0.500000	1.0000
O179	O	0.903548	0.339575	0.500000	1.0000
O181	O	0.000841	0.440487	0.500000	1.0000
O183	O	0.098479	0.459249	0.500000	1.0000
O185	O	0.204317	0.449034	0.500000	1.0000
O187	O	0.295683	0.449034	0.500000	1.0000
O189	O	0.401521	0.459249	0.500000	1.0000
O191	O	0.499159	0.440487	0.500000	1.0000
O193	O	0.607952	0.457016	0.500000	1.0000
O195	O	0.699658	0.445420	0.500000	1.0000
O197	O	0.800342	0.445420	0.500000	1.0000
O199	O	0.892048	0.457016	0.500000	1.0000
O201	O	0.050421	0.751401	0.191154	1.0000
O205	O	0.150682	0.743204	0.295696	1.0000
O209	O	0.250000	0.754532	0.207327	1.0000
O213	O	0.349318	0.743204	0.295696	1.0000
O217	O	0.449579	0.751401	0.191154	1.0000
O221	O	0.550421	0.752596	0.285700	1.0000
O225	O	0.650682	0.746333	0.201150	1.0000
O229	O	0.750000	0.758400	0.301873	1.0000
O233	O	0.849318	0.746333	0.201150	1.0000
O237	O	0.949579	0.752596	0.285700	1.0000
O241	O	0.050467	0.841628	0.272471	1.0000
O245	O	0.150710	0.850620	0.211343	1.0000
O249	O	0.250000	0.836079	0.296060	1.0000
O253	O	0.349290	0.850621	0.211343	1.0000
O257	O	0.449533	0.841628	0.272471	1.0000
O261	O	0.550376	0.845140	0.189348	1.0000
O265	O	0.650654	0.850606	0.270466	1.0000
O269	O	0.750000	0.841753	0.198104	1.0000
O273	O	0.849346	0.850606	0.270466	1.0000
O277	O	0.949624	0.845140	0.189348	1.0000
O281	O	0.050495	0.951019	0.209504	1.0000
O285	O	0.150727	0.939372	0.257398	1.0000
O289	O	0.250000	0.955074	0.237676	1.0000
O293	O	0.349273	0.939372	0.257398	1.0000
O297	O	0.449505	0.951019	0.209504	1.0000
O301	O	0.550348	0.947269	0.227987	1.0000
O305	O	0.650636	0.944458	0.200083	1.0000
O309	O	0.750000	0.952150	0.232160	1.0000
O313	O	0.849364	0.944458	0.200083	1.0000
O317	O	0.949652	0.947269	0.227987	1.0000
O321	O	0.050376	0.346591	0.265838	1.0000
O325	O	0.150654	0.342689	0.193977	1.0000
O329	O	0.250000	0.352140	0.274594	1.0000
O333	O	0.349346	0.342689	0.193977	1.0000
O337	O	0.449624	0.346591	0.265838	1.0000
O341	O	0.550467	0.348170	0.195981	1.0000
O345	O	0.650710	0.337612	0.287832	1.0000
O349	O	0.750000	0.351557	0.219570	1.0000
O353	O	0.849290	0.337612	0.287833	1.0000
O357	O	0.949533	0.348170	0.195981	1.0000
O361	O	0.050348	0.447392	0.198771	1.0000
O365	O	0.150636	0.450801	0.229299	1.0000
O369	O	0.250000	0.443337	0.202943	1.0000
O373	O	0.349364	0.450801	0.229299	1.0000
O377	O	0.449652	0.447392	0.198771	1.0000
O381	O	0.550495	0.442904	0.238720	1.0000
O385	O	0.650727	0.453953	0.228182	1.0000
O389	O	0.750000	0.438023	0.266892	1.0000
O393	O	0.849273	0.453953	0.228182	1.0000
O397	O	0.949505	0.442904	0.238720	1.0000
O401	O	0.999019	0.798946	0.173663	1.0000
O405	O	0.108671	0.799186	0.251072	1.0000
O409	O	0.197156	0.799334	0.202771	1.0000
O413	O	0.302844	0.799334	0.202771	1.0000
O417	O	0.391329	0.799186	0.251072	1.0000
O421	O	0.500981	0.798946	0.173663	1.0000
O425	O	0.606162	0.798706	0.251816	1.0000
O429	O	0.699327	0.798557	0.203974	1.0000
O433	O	0.800673	0.798557	0.203975	1.0000
O437	O	0.893838	0.798706	0.251816	1.0000
O441	O	0.003360	0.898294	0.284091	1.0000
O445	O	0.099100	0.898442	0.205336	1.0000
O449	O	0.210506	0.898534	0.252806	1.0000
O453	O	0.289494	0.898534	0.252806	1.0000
O457	O	0.400900	0.898442	0.205336	1.0000
O461	O	0.496640	0.898294	0.284091	1.0000
O465	O	0.604388	0.898146	0.207284	1.0000
O469	O	0.704333	0.898054	0.255957	1.0000
O473	O	0.795667	0.898054	0.255957	1.0000
O477	O	0.895612	0.898146	0.207284	1.0000
O481	O	0.996825	0.000000	0.213201	1.0000
O483	O	0.111476	0.000000	0.289778	1.0000
O485	O	0.194729	0.000000	0.240963	1.0000
O487	O	0.305271	0.000000	0.240963	1.0000
O489	O	0.388524	0.000000	0.289778	1.0000
O491	O	0.503175	0.000000	0.213201	1.0000
O493	O	0.603356	0.000000	0.292185	1.0000
O495	O	0.701755	0.000000	0.244858	1.0000
O497	O	0.798246	0.000000	0.244858	1.0000
O499	O	0.896644	0.000000	0.292185	1.0000
O501	O	0.998717	0.298946	0.259655	1.0000
O505	O	0.102754	0.298706	0.182247	1.0000
O509	O	0.206241	0.298557	0.230547	1.0000
O513	O	0.293759	0.298557	0.230548	1.0000
O517	O	0.397246	0.298706	0.182247	1.0000
O521	O	0.501283	0.298946	0.259655	1.0000
O525	O	0.600734	0.299186	0.181503	1.0000
O529	O	0.708599	0.299334	0.229344	1.0000
O533	O	0.791401	0.299334	0.229344	1.0000
O537	O	0.899266	0.299186	0.181503	1.0000
O541	O	0.002569	0.398294	0.198099	1.0000
O545	O	0.104132	0.398146	0.276853	1.0000
O549	O	0.201084	0.398054	0.229384	1.0000
O553	O	0.298916	0.398054	0.229384	1.0000
O557	O	0.395868	0.398146	0.276853	1.0000
O561	O	0.497431	0.398294	0.198099	1.0000
O565	O	0.610701	0.398442	0.274906	1.0000
O569	O	0.695400	0.398534	0.226233	1.0000
O573	O	0.804601	0.398534	0.226232	1.0000
O577	O	0.889299	0.398442	0.274906	1.0000
O581	O	0.995847	0.500000	0.299193	1.0000
O583	O	0.105012	0.500000	0.222616	1.0000
O585	O	0.203605	0.500000	0.271431	1.0000
O587	O	0.296395	0.500000	0.271431	1.0000
O589	O	0.394988	0.500000	0.222616	1.0000
O591	O	0.504153	0.500000	0.299193	1.0000
O593	O	0.598476	0.500000	0.220209	1.0000
O595	O	0.711235	0.500000	0.267536	1.0000
O597	O	0.788765	0.500000	0.267536	1.0000
O599	O	0.901524	0.500000	0.220209	1.0000

AI_mono

Chemical data

Crystallographic data and experimental details

a: 38.310600 Å [ Help ]

b: 7.724370 Å [ Help ]

c: 38.279900 Å [ Help ]

α: 90.0000 ° [ Help ]

β: 90.0000 ° [ Help ]

γ: 90.0000 ° [ Help ]

Z: 1 [ Help ]

Space group nb.: 6 [ Help ]

Space group name (H-M): P 1 m 1 [ Help ]

Space group name (Hall): P_-2y [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	x,-y,z

Refinement details

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	Occupancy
Nd1	Nd	0.048881	0.000000	0.802260	1.0000
Nd2	Nd	0.047992	0.000000	0.195333	1.0000
Nd3	Nd	0.145358	0.000000	0.800128	1.0000
Nd4	Nd	0.144733	0.000000	0.196720	1.0000
Nd5	Nd	0.247674	0.000000	0.803573	1.0000
Nd6	Nd	0.247452	0.000000	0.197237	1.0000
Nd7	Nd	0.350888	0.000000	0.799040	1.0000
Nd8	Nd	0.352362	0.000000	0.197795	1.0000
Nd9	Nd	0.448478	0.000000	0.800538	1.0000
Nd10	Nd	0.451341	0.000000	0.197922	1.0000
Nd11	Nd	0.548626	0.000000	0.801923	1.0000
Nd12	Nd	0.553216	0.000000	0.197907	1.0000
Nd13	Nd	0.648876	0.000000	0.800103	1.0000
Nd14	Nd	0.650592	0.000000	0.200271	1.0000
Nd15	Nd	0.749566	0.000000	0.798117	1.0000
Nd16	Nd	0.748319	0.000000	0.202536	1.0000
Nd17	Nd	0.852603	0.000000	0.797173	1.0000
Nd18	Nd	0.853255	0.000000	0.199883	1.0000
Nd19	Nd	0.953569	0.000000	0.798214	1.0000
Nd20	Nd	0.950251	0.000000	0.198883	1.0000
Nd21	Nd	0.047960	0.000000	0.901753	1.0000
Nd22	Nd	0.046510	0.000000	0.098362	1.0000
Nd23	Nd	0.145770	0.000000	0.903128	1.0000
Nd24	Nd	0.144172	0.000000	0.096337	1.0000
Nd25	Nd	0.248566	0.000000	0.902609	1.0000
Nd26	Nd	0.247950	0.000000	0.096632	1.0000
Nd27	Nd	0.350073	0.000000	0.899205	1.0000
Nd28	Nd	0.353255	0.000000	0.100027	1.0000
Nd29	Nd	0.450151	0.000000	0.899610	1.0000
Nd30	Nd	0.452695	0.000000	0.097441	1.0000
Nd31	Nd	0.547518	0.000000	0.899878	1.0000
Nd32	Nd	0.548443	0.000000	0.099768	1.0000
Nd33	Nd	0.649708	0.000000	0.898396	1.0000
Nd34	Nd	0.650341	0.000000	0.101520	1.0000
Nd35	Nd	0.751096	0.000000	0.898218	1.0000
Nd36	Nd	0.752159	0.000000	0.102063	1.0000
Nd37	Nd	0.853809	0.000000	0.898822	1.0000
Nd38	Nd	0.854408	0.000000	0.103601	1.0000
Nd39	Nd	0.953777	0.000000	0.900131	1.0000
Nd40	Nd	0.951030	0.000000	0.099537	1.0000
Nd41	Nd	0.049091	0.000000	0.999296	1.0000
Nd42	Nd	0.146787	0.000000	0.998610	1.0000
Nd43	Nd	0.240705	0.000000	0.999097	1.0000
Nd44	Nd	0.349537	0.000000	0.999014	1.0000
Nd45	Nd	0.445320	0.000000	0.999989	1.0000
Nd46	Nd	0.546935	0.000000	0.001480	1.0000
Nd47	Nd	0.645383	0.000000	0.001124	1.0000
Nd48	Nd	0.750876	0.000000	0.003399	1.0000
Nd49	Nd	0.856722	0.000000	0.000532	1.0000
Nd50	Nd	0.952468	0.000000	0.998528	1.0000
Nd51	Nd	0.047894	0.000000	0.297392	1.0000
Nd52	Nd	0.050751	0.000000	0.699882	1.0000
Nd53	Nd	0.145055	0.000000	0.296767	1.0000
Nd54	Nd	0.145529	0.000000	0.701667	1.0000
Nd55	Nd	0.249765	0.000000	0.297332	1.0000
Nd56	Nd	0.245900	0.000000	0.702747	1.0000
Nd57	Nd	0.350780	0.000000	0.299904	1.0000
Nd58	Nd	0.351181	0.000000	0.702598	1.0000
Nd59	Nd	0.450545	0.000000	0.298227	1.0000
Nd60	Nd	0.449606	0.000000	0.699737	1.0000
Nd61	Nd	0.551962	0.000000	0.298483	1.0000
Nd62	Nd	0.546936	0.000000	0.698315	1.0000
Nd63	Nd	0.649085	0.000000	0.303107	1.0000
Nd64	Nd	0.646081	0.000000	0.700041	1.0000
Nd65	Nd	0.748057	0.000000	0.301987	1.0000
Nd66	Nd	0.751556	0.000000	0.696929	1.0000
Nd67	Nd	0.852155	0.000000	0.302475	1.0000
Nd68	Nd	0.854795	0.000000	0.697268	1.0000
Nd69	Nd	0.951907	0.000000	0.299844	1.0000
Nd70	Nd	0.047712	0.000000	0.399618	1.0000
Nd71	Nd	0.050113	0.000000	0.598406	1.0000
Nd72	Nd	0.145503	0.000000	0.399439	1.0000
Nd73	Nd	0.143799	0.000000	0.600153	1.0000
Nd74	Nd	0.248065	0.000000	0.398893	1.0000
Nd75	Nd	0.244438	0.000000	0.601907	1.0000
Nd76	Nd	0.348628	0.000000	0.402230	1.0000
Nd77	Nd	0.349439	0.000000	0.600331	1.0000
Nd78	Nd	0.450344	0.000000	0.400419	1.0000
Nd79	Nd	0.449230	0.000000	0.597144	1.0000
Nd80	Nd	0.554143	0.000000	0.398754	1.0000
Nd81	Nd	0.546830	0.000000	0.597474	1.0000
Nd82	Nd	0.652310	0.000000	0.400502	1.0000
Nd83	Nd	0.650115	0.000000	0.596561	1.0000
Nd84	Nd	0.749580	0.000000	0.403432	1.0000
Nd85	Nd	0.753947	0.000000	0.595431	1.0000
Nd86	Nd	0.849046	0.000000	0.401912	1.0000
Nd87	Nd	0.854169	0.000000	0.596503	1.0000
Nd88	Nd	0.949940	0.000000	0.401387	1.0000
Nd89	Nd	0.951087	0.000000	0.595381	1.0000
Nd90	Nd	0.046368	0.000000	0.500668	1.0000
Nd91	Nd	0.147118	0.000000	0.501179	1.0000
Nd92	Nd	0.243420	0.000000	0.500834	1.0000
Nd93	Nd	0.346386	0.000000	0.499969	1.0000
Nd94	Nd	0.453684	0.000000	0.497922	1.0000
Nd95	Nd	0.552710	0.000000	0.498029	1.0000
Nd96	Nd	0.655191	0.000000	0.497945	1.0000
Nd97	Nd	0.750891	0.000000	0.496556	1.0000
Nd98	Nd	0.847301	0.000000	0.498795	1.0000
Nd99	Nd	0.948884	0.000000	0.496440	1.0000
Nd10a	Nd	0.951600	0.000000	0.697819	1.0000
Nd10b	Nd	0.648946	0.500000	0.808314	1.0000
Nd10c	Nd	0.749814	0.500000	0.201404	1.0000
Nd10d	Nd	0.852278	0.500000	0.802863	1.0000
Nd10e	Nd	0.246990	0.500000	0.892056	1.0000
Nd10f	Nd	0.246110	0.500000	0.105323	1.0000
Nd10g	Nd	0.451632	0.500000	0.899878	1.0000
Nd10h	Nd	0.751997	0.500000	0.907677	1.0000
Nd10i	Nd	0.345552	0.500000	0.001782	1.0000
Nd10j	Nd	0.556238	0.500000	0.001812	1.0000
Nd11a	Nd	0.753575	0.500000	0.002871	1.0000
Nd11b	Nd	0.246928	0.500000	0.303125	1.0000
Nd11c	Nd	0.344293	0.500000	0.702682	1.0000
Nd11d	Nd	0.453810	0.500000	0.303935	1.0000
Nd11e	Nd	0.548442	0.500000	0.295573	1.0000
Nd11f	Nd	0.546907	0.500000	0.704669	1.0000
Nd11g	Nd	0.651864	0.500000	0.699703	1.0000
Nd11h	Nd	0.751242	0.500000	0.699888	1.0000
Nd11i	Nd	0.842529	0.500000	0.300636	1.0000
Nd11j	Nd	0.144818	0.500000	0.403251	1.0000
Nd12a	Nd	0.347123	0.500000	0.595451	1.0000
Nd12b	Nd	0.445894	0.500000	0.399040	1.0000
Nd12c	Nd	0.651475	0.500000	0.602535	1.0000
Nd12d	Nd	0.944680	0.500000	0.403887	1.0000
Nd12e	Nd	0.549573	0.500000	0.503284	1.0000
Nd12f	Nd	0.347800	0.500000	0.200636	1.0000
Li1	Li	0.130538	0.500000	0.798795	1.0000
Li2	Li	0.238906	0.500000	0.195843	1.0000
Li3	Li	0.452518	0.500000	0.182052	1.0000
Li4	Li	0.651772	0.500000	0.177991	1.0000
Li5	Li	0.963021	0.500000	0.790640	1.0000
Li6	Li	0.338092	0.500000	0.095467	1.0000
Li7	Li	0.858011	0.500000	0.892534	1.0000
Li8	Li	0.938806	0.500000	0.093297	1.0000
Li9	Li	0.043505	0.500000	0.999876	1.0000
Li10	Li	0.239014	0.500000	0.998201	1.0000
Li11	Li	0.445887	0.500000	0.997845	1.0000
Li12	Li	0.036369	0.500000	0.296512	1.0000
Li13	Li	0.036964	0.500000	0.687887	1.0000
Li14	Li	0.135331	0.500000	0.293362	1.0000
Li15	Li	0.223812	0.500000	0.695969	1.0000
Li16	Li	0.436870	0.500000	0.689116	1.0000
Li17	Li	0.750072	0.500000	0.292210	1.0000
Li18	Li	0.862509	0.500000	0.692380	1.0000
Li19	Li	0.036459	0.500000	0.609088	1.0000
Li20	Li	0.234151	0.500000	0.608859	1.0000
Li21	Li	0.331808	0.500000	0.403406	1.0000
Li22	Li	0.757538	0.500000	0.587984	1.0000
Li23	Li	0.953423	0.500000	0.581596	1.0000
Li24	Li	0.444495	0.500000	0.500089	1.0000
Li25	Li	0.647943	0.500000	0.496046	1.0000
Ti1	Ti	0.002561	0.734673	0.749437	1.0000
Ti3	Ti	0.999839	0.269799	0.246285	1.0000
Ti5	Ti	0.098281	0.725124	0.749882	1.0000
Ti7	Ti	0.096905	0.270384	0.247418	1.0000
Ti9	Ti	0.196373	0.727696	0.749263	1.0000
Ti11	Ti	0.195695	0.265800	0.250254	1.0000
Ti13	Ti	0.295468	0.743321	0.751137	1.0000
Ti15	Ti	0.298707	0.258122	0.250996	1.0000
Ti17	Ti	0.399611	0.730534	0.750279	1.0000
Ti19	Ti	0.398867	0.266674	0.249649	1.0000
Ti21	Ti	0.497829	0.740121	0.753103	1.0000
Ti23	Ti	0.500132	0.255021	0.246073	1.0000
Ti25	Ti	0.598549	0.744687	0.752515	1.0000
Ti27	Ti	0.602134	0.265385	0.247938	1.0000
Ti29	Ti	0.701799	0.741211	0.751616	1.0000
Ti31	Ti	0.698242	0.266216	0.251418	1.0000
Ti33	Ti	0.801694	0.743734	0.749239	1.0000
Ti35	Ti	0.801063	0.248907	0.249359	1.0000
Ti37	Ti	0.903768	0.733067	0.749338	1.0000
Ti39	Ti	0.902547	0.270283	0.247615	1.0000
Ti41	Ti	0.001296	0.723332	0.849644	1.0000
Ti43	Ti	0.999758	0.279018	0.148281	1.0000
Ti45	Ti	0.098373	0.729227	0.851874	1.0000
Ti47	Ti	0.097165	0.276888	0.148516	1.0000
Ti49	Ti	0.196207	0.743819	0.847669	1.0000
Ti51	Ti	0.195427	0.256239	0.150880	1.0000
Ti53	Ti	0.299136	0.737812	0.847501	1.0000
Ti55	Ti	0.298592	0.256938	0.150856	1.0000
Ti57	Ti	0.397703	0.731440	0.848682	1.0000
Ti59	Ti	0.401498	0.264555	0.148037	1.0000
Ti61	Ti	0.499493	0.728234	0.850275	1.0000
Ti63	Ti	0.502403	0.270644	0.148511	1.0000
Ti65	Ti	0.597841	0.739372	0.853817	1.0000
Ti67	Ti	0.600992	0.270125	0.148302	1.0000
Ti69	Ti	0.701848	0.741352	0.851629	1.0000
Ti71	Ti	0.701317	0.258601	0.149391	1.0000
Ti73	Ti	0.800360	0.737742	0.850819	1.0000
Ti75	Ti	0.804404	0.266843	0.149106	1.0000
Ti77	Ti	0.903673	0.743032	0.851723	1.0000
Ti79	Ti	0.902766	0.273697	0.149423	1.0000
Ti81	Ti	0.999445	0.724360	0.948984	1.0000
Ti83	Ti	0.998462	0.274793	0.048826	1.0000
Ti85	Ti	0.097081	0.725790	0.950818	1.0000
Ti87	Ti	0.095911	0.269268	0.050658	1.0000
Ti89	Ti	0.196037	0.731927	0.948911	1.0000
Ti91	Ti	0.195152	0.266576	0.050103	1.0000
Ti93	Ti	0.297754	0.738964	0.948781	1.0000
Ti95	Ti	0.297322	0.251613	0.049627	1.0000
Ti97	Ti	0.397774	0.738838	0.948767	1.0000
Ti99	Ti	0.399909	0.271535	0.051577	1.0000
Ti10a	Ti	0.499016	0.742872	0.952457	1.0000
Ti10b	Ti	0.498532	0.270471	0.050509	1.0000
Ti10c	Ti	0.601585	0.738586	0.950431	1.0000
Ti10d	Ti	0.602245	0.259663	0.052031	1.0000
Ti10e	Ti	0.698617	0.746683	0.953114	1.0000
Ti11a	Ti	0.700897	0.265537	0.051579	1.0000
Ti11b	Ti	0.803415	0.752323	0.951853	1.0000
Ti11c	Ti	0.803588	0.259059	0.052283	1.0000
Ti11d	Ti	0.901489	0.724006	0.950886	1.0000
Ti11e	Ti	0.900088	0.272789	0.049133	1.0000
Ti12a	Ti	0.999576	0.730796	0.348054	1.0000
Ti12b	Ti	0.997310	0.260163	0.647871	1.0000
Ti12c	Ti	0.096489	0.731778	0.348408	1.0000
Ti12d	Ti	0.097252	0.280095	0.650619	1.0000
Ti12e	Ti	0.197513	0.748386	0.351528	1.0000
Ti13a	Ti	0.194175	0.257510	0.649419	1.0000
Ti13b	Ti	0.298484	0.732823	0.352452	1.0000
Ti13c	Ti	0.294533	0.259258	0.648688	1.0000
Ti13d	Ti	0.396813	0.743710	0.349820	1.0000
Ti13e	Ti	0.398389	0.255944	0.649214	1.0000
Ti14a	Ti	0.503499	0.748285	0.352458	1.0000
Ti14b	Ti	0.497344	0.271788	0.649944	1.0000
Ti14c	Ti	0.603410	0.727727	0.349370	1.0000
Ti14d	Ti	0.597491	0.254609	0.648530	1.0000
Ti14e	Ti	0.700338	0.723022	0.350160	1.0000
Ti15a	Ti	0.701866	0.250102	0.648037	1.0000
Ti15b	Ti	0.797402	0.743092	0.352632	1.0000
Ti15c	Ti	0.803797	0.262236	0.648125	1.0000
Ti15d	Ti	0.900266	0.741620	0.347626	1.0000
Ti15e	Ti	0.901060	0.269777	0.647705	1.0000
Ti16a	Ti	0.999751	0.732390	0.449269	1.0000
Ti16b	Ti	0.000876	0.271610	0.547537	1.0000
Ti16c	Ti	0.096753	0.741273	0.452964	1.0000
Ti16d	Ti	0.098702	0.276529	0.550997	1.0000
Ti16e	Ti	0.198385	0.730605	0.453370	1.0000
Ti17a	Ti	0.196164	0.274002	0.550771	1.0000
Ti17b	Ti	0.295911	0.738137	0.451225	1.0000
Ti17c	Ti	0.295628	0.257814	0.548949	1.0000
Ti17d	Ti	0.397281	0.738389	0.451387	1.0000
Ti17e	Ti	0.398677	0.263285	0.546906	1.0000
Ti18a	Ti	0.500591	0.735588	0.450467	1.0000
Ti18b	Ti	0.497878	0.261592	0.551552	1.0000
Ti18c	Ti	0.602013	0.732322	0.447786	1.0000
Ti18d	Ti	0.601887	0.251449	0.547860	1.0000
Ti18e	Ti	0.700659	0.725641	0.447933	1.0000
Ti19a	Ti	0.703597	0.263364	0.547838	1.0000
Ti19b	Ti	0.798717	0.720903	0.450228	1.0000
Ti19c	Ti	0.802528	0.270731	0.548519	1.0000
Ti19d	Ti	0.896127	0.736381	0.449943	1.0000
Ti19e	Ti	0.900587	0.270610	0.547254	1.0000
O1	O	0.988019	0.000000	0.745487	1.0000
O2	O	0.995259	0.000000	0.258400	1.0000
O3	O	0.107720	0.000000	0.753017	1.0000
O4	O	0.109863	0.000000	0.246004	1.0000
O5	O	0.192702	0.000000	0.742705	1.0000
O6	O	0.192805	0.000000	0.254570	1.0000
O7	O	0.309685	0.000000	0.746219	1.0000
O8	O	0.312690	0.000000	0.252741	1.0000
O9	O	0.393820	0.000000	0.754934	1.0000
O10	O	0.394986	0.000000	0.243301	1.0000
O11	O	0.505169	0.000000	0.741744	1.0000
O12	O	0.504794	0.000000	0.260301	1.0000
O13	O	0.592130	0.000000	0.756962	1.0000
O14	O	0.591451	0.000000	0.246232	1.0000
O15	O	0.705450	0.000000	0.741631	1.0000
O16	O	0.708682	0.000000	0.253172	1.0000
O17	O	0.786326	0.000000	0.748972	1.0000
O18	O	0.785952	0.000000	0.253022	1.0000
O19	O	0.905193	0.000000	0.758592	1.0000
O20	O	0.903811	0.000000	0.242974	1.0000
O21	O	0.004832	0.000000	0.857467	1.0000
O22	O	0.005790	0.000000	0.143439	1.0000
O23	O	0.096236	0.000000	0.840129	1.0000
O24	O	0.095850	0.000000	0.156052	1.0000
O25	O	0.210030	0.000000	0.853886	1.0000
O26	O	0.211495	0.000000	0.146500	1.0000
O27	O	0.295357	0.000000	0.859968	1.0000
O28	O	0.290500	0.000000	0.145204	1.0000
O29	O	0.408253	0.000000	0.845848	1.0000
O30	O	0.404358	0.000000	0.160282	1.0000
O31	O	0.495255	0.000000	0.857483	1.0000
O32	O	0.491919	0.000000	0.143450	1.0000
O33	O	0.604657	0.000000	0.840691	1.0000
O34	O	0.604592	0.000000	0.158847	1.0000
O35	O	0.690943	0.000000	0.853720	1.0000
O36	O	0.689262	0.000000	0.147165	1.0000
O37	O	0.807184	0.000000	0.857696	1.0000
O38	O	0.805123	0.000000	0.146256	1.0000
O39	O	0.888104	0.000000	0.845454	1.0000
O40	O	0.893133	0.000000	0.155041	1.0000
O41	O	0.997228	0.000000	0.943643	1.0000
O42	O	0.994969	0.000000	0.056063	1.0000
O43	O	0.105546	0.000000	0.954234	1.0000
O44	O	0.107608	0.000000	0.043413	1.0000
O45	O	0.196879	0.000000	0.946375	1.0000
O46	O	0.196312	0.000000	0.054263	1.0000
O47	O	0.309042	0.000000	0.946792	1.0000
O48	O	0.311936	0.000000	0.055997	1.0000
O49	O	0.394139	0.000000	0.957796	1.0000
O50	O	0.394243	0.000000	0.042273	1.0000
O51	O	0.502073	0.000000	0.938648	1.0000
O52	O	0.505564	0.000000	0.057005	1.0000
O53	O	0.591250	0.000000	0.957114	1.0000
O54	O	0.593047	0.000000	0.042024	1.0000
O55	O	0.703317	0.000000	0.937425	1.0000
O56	O	0.708335	0.000000	0.054322	1.0000
O57	O	0.790675	0.000000	0.945593	1.0000
O58	O	0.789621	0.000000	0.053065	1.0000
O59	O	0.902777	0.000000	0.957114	1.0000
O60	O	0.907597	0.000000	0.041700	1.0000
O61	O	0.007376	0.000000	0.343977	1.0000
O62	O	0.008837	0.000000	0.656746	1.0000
O63	O	0.092882	0.000000	0.356876	1.0000
O64	O	0.091619	0.000000	0.642567	1.0000
O65	O	0.214057	0.000000	0.345723	1.0000
O66	O	0.210515	0.000000	0.653578	1.0000
O67	O	0.294483	0.000000	0.343481	1.0000
O68	O	0.290268	0.000000	0.649224	1.0000
O69	O	0.409469	0.000000	0.356277	1.0000
O70	O	0.411118	0.000000	0.642622	1.0000
O71	O	0.492994	0.000000	0.340831	1.0000
O72	O	0.493625	0.000000	0.655487	1.0000
O73	O	0.607825	0.000000	0.357713	1.0000
O74	O	0.611508	0.000000	0.645309	1.0000
O75	O	0.692750	0.000000	0.346299	1.0000
O76	O	0.691574	0.000000	0.659302	1.0000
O77	O	0.809849	0.000000	0.345762	1.0000
O78	O	0.805493	0.000000	0.658740	1.0000
O79	O	0.891392	0.000000	0.358582	1.0000
O80	O	0.889647	0.000000	0.647161	1.0000
O81	O	0.994913	0.000000	0.457335	1.0000
O82	O	0.991119	0.000000	0.543648	1.0000
O83	O	0.102323	0.000000	0.440584	1.0000
O84	O	0.102060	0.000000	0.555263	1.0000
O85	O	0.196011	0.000000	0.457737	1.0000
O86	O	0.196361	0.000000	0.541642	1.0000
O87	O	0.308562	0.000000	0.450981	1.0000
O88	O	0.310384	0.000000	0.551188	1.0000
O89	O	0.398737	0.000000	0.439529	1.0000
O90	O	0.396538	0.000000	0.560823	1.0000
O91	O	0.506906	0.000000	0.457710	1.0000
O92	O	0.505947	0.000000	0.539637	1.0000
O93	O	0.593173	0.000000	0.444996	1.0000
O94	O	0.596644	0.000000	0.563295	1.0000
O95	O	0.703966	0.000000	0.451760	1.0000
O96	O	0.707128	0.000000	0.552084	1.0000
O97	O	0.795276	0.000000	0.454841	1.0000
O98	O	0.790292	0.000000	0.545161	1.0000
O99	O	0.904842	0.000000	0.444571	1.0000
O100	O	0.903413	0.000000	0.557397	1.0000
O101	O	0.004934	0.500000	0.758860	1.0000
O102	O	0.012617	0.500000	0.248124	1.0000
O103	O	0.085932	0.500000	0.739199	1.0000
O104	O	0.091531	0.500000	0.262701	1.0000
O105	O	0.212775	0.500000	0.747867	1.0000
O106	O	0.214726	0.500000	0.246162	1.0000
O107	O	0.298335	0.500000	0.748816	1.0000
O108	O	0.294993	0.500000	0.240310	1.0000
O109	O	0.406221	0.500000	0.733861	1.0000
O110	O	0.413210	0.500000	0.258571	1.0000
O111	O	0.494905	0.500000	0.746942	1.0000
O112	O	0.493005	0.500000	0.248034	1.0000
O113	O	0.604163	0.500000	0.738978	1.0000
O114	O	0.601016	0.500000	0.261469	1.0000
O115	O	0.684498	0.500000	0.754849	1.0000
O116	O	0.691837	0.500000	0.238159	1.0000
O117	O	0.807425	0.500000	0.754794	1.0000
O118	O	0.802584	0.500000	0.248944	1.0000
O119	O	0.885493	0.500000	0.746587	1.0000
O120	O	0.889253	0.500000	0.259649	1.0000
O121	O	0.986894	0.500000	0.838458	1.0000
O122	O	0.987564	0.500000	0.159928	1.0000
O123	O	0.112298	0.500000	0.850624	1.0000
O124	O	0.111589	0.500000	0.142227	1.0000
O125	O	0.198241	0.500000	0.851462	1.0000
O126	O	0.198077	0.500000	0.149315	1.0000
O127	O	0.303865	0.500000	0.853559	1.0000
O128	O	0.312873	0.500000	0.147800	1.0000
O129	O	0.398027	0.500000	0.863346	1.0000
O130	O	0.388121	0.500000	0.146499	1.0000
O131	O	0.511271	0.500000	0.843676	1.0000
O132	O	0.500807	0.500000	0.162305	1.0000
O133	O	0.597279	0.500000	0.849852	1.0000
O134	O	0.590088	0.500000	0.149124	1.0000
O135	O	0.702309	0.500000	0.839346	1.0000
O136	O	0.702441	0.500000	0.160686	1.0000
O137	O	0.785695	0.500000	0.851328	1.0000
O138	O	0.789916	0.500000	0.155733	1.0000
O139	O	0.901887	0.500000	0.852187	1.0000
O140	O	0.911642	0.500000	0.136540	1.0000
O141	O	0.011577	0.500000	0.961252	1.0000
O142	O	0.012693	0.500000	0.039049	1.0000
O143	O	0.095241	0.500000	0.937823	1.0000
O144	O	0.095945	0.500000	0.058111	1.0000
O145	O	0.213379	0.500000	0.951757	1.0000
O146	O	0.213148	0.500000	0.048501	1.0000
O147	O	0.294836	0.500000	0.962944	1.0000
O148	O	0.296474	0.500000	0.047017	1.0000
O149	O	0.411870	0.500000	0.946788	1.0000
O150	O	0.414459	0.500000	0.048941	1.0000
O151	O	0.487742	0.500000	0.956197	1.0000
O152	O	0.495887	0.500000	0.032471	1.0000
O153	O	0.594021	0.500000	0.946270	1.0000
O154	O	0.597621	0.500000	0.051138	1.0000
O155	O	0.698934	0.500000	0.951001	1.0000
O156	O	0.698223	0.500000	0.036740	1.0000
O157	O	0.796696	0.500000	0.952715	1.0000
O158	O	0.801773	0.500000	0.042049	1.0000
O159	O	0.889360	0.500000	0.936916	1.0000
O160	O	0.895366	0.500000	0.062886	1.0000
O161	O	0.987328	0.500000	0.359315	1.0000
O162	O	0.992706	0.500000	0.641560	1.0000
O163	O	0.115449	0.500000	0.344096	1.0000
O164	O	0.112713	0.500000	0.658582	1.0000
O165	O	0.193947	0.500000	0.351397	1.0000
O166	O	0.196480	0.500000	0.646492	1.0000
O167	O	0.313907	0.500000	0.353665	1.0000
O168	O	0.313673	0.500000	0.648398	1.0000
O169	O	0.401026	0.500000	0.342418	1.0000
O170	O	0.390631	0.500000	0.659382	1.0000
O171	O	0.505027	0.500000	0.355281	1.0000
O172	O	0.515242	0.500000	0.648099	1.0000
O173	O	0.587147	0.500000	0.343864	1.0000
O174	O	0.594654	0.500000	0.661525	1.0000
O175	O	0.716562	0.500000	0.350784	1.0000
O176	O	0.705735	0.500000	0.646788	1.0000
O177	O	0.797854	0.500000	0.347632	1.0000
O178	O	0.787393	0.500000	0.647880	1.0000
O179	O	0.907714	0.500000	0.348703	1.0000
O180	O	0.905257	0.500000	0.660869	1.0000
O181	O	0.999192	0.500000	0.436879	1.0000
O182	O	0.003874	0.500000	0.564486	1.0000
O183	O	0.099511	0.500000	0.449480	1.0000
O184	O	0.090994	0.500000	0.537336	1.0000
O185	O	0.198379	0.500000	0.436868	1.0000
O186	O	0.209011	0.500000	0.562604	1.0000
O187	O	0.301215	0.500000	0.444828	1.0000
O188	O	0.298797	0.500000	0.555223	1.0000
O189	O	0.413042	0.500000	0.456196	1.0000
O190	O	0.411030	0.500000	0.542643	1.0000
O191	O	0.494139	0.500000	0.436920	1.0000
O192	O	0.502587	0.500000	0.551835	1.0000
O193	O	0.604981	0.500000	0.465449	1.0000
O194	O	0.605875	0.500000	0.542977	1.0000
O195	O	0.687129	0.500000	0.457134	1.0000
O196	O	0.689527	0.500000	0.554366	1.0000
O197	O	0.809797	0.500000	0.439272	1.0000
O198	O	0.802483	0.500000	0.561535	1.0000
O199	O	0.902806	0.500000	0.456106	1.0000
O200	O	0.889175	0.500000	0.548214	1.0000
O201	O	0.049596	0.809612	0.751170	1.0000
O203	O	0.050376	0.194792	0.247011	1.0000
O205	O	0.149308	0.711291	0.746631	1.0000
O207	O	0.150087	0.292773	0.258955	1.0000
O209	O	0.249629	0.807906	0.753075	1.0000
O211	O	0.252310	0.192682	0.245635	1.0000
O213	O	0.351023	0.727754	0.744835	1.0000
O215	O	0.351302	0.291224	0.252799	1.0000
O217	O	0.450091	0.799307	0.749990	1.0000
O219	O	0.450882	0.202612	0.249346	1.0000
O221	O	0.549313	0.727514	0.752012	1.0000
O223	O	0.549825	0.266648	0.253114	1.0000
O225	O	0.648439	0.792819	0.746226	1.0000
O227	O	0.649628	0.193504	0.252998	1.0000
O229	O	0.748492	0.705855	0.753078	1.0000
O231	O	0.748042	0.291039	0.245353	1.0000
O233	O	0.847756	0.805010	0.746247	1.0000
O235	O	0.848763	0.204015	0.253357	1.0000
O237	O	0.949448	0.711471	0.758827	1.0000
O239	O	0.950286	0.263359	0.247273	1.0000
O241	O	0.050097	0.733325	0.847775	1.0000
O243	O	0.049498	0.268079	0.153254	1.0000
O245	O	0.150440	0.804814	0.852539	1.0000
O247	O	0.150226	0.196634	0.146021	1.0000
O249	O	0.250802	0.730836	0.845510	1.0000
O251	O	0.251699	0.301412	0.159302	1.0000
O253	O	0.350377	0.801531	0.850558	1.0000
O255	O	0.350292	0.196859	0.146820	1.0000
O257	O	0.450138	0.722904	0.851516	1.0000
O259	O	0.449388	0.269993	0.155092	1.0000
O261	O	0.550025	0.801999	0.850186	1.0000
O263	O	0.549303	0.198712	0.149202	1.0000
O265	O	0.649653	0.735444	0.851640	1.0000
O267	O	0.648742	0.276175	0.146985	1.0000
O269	O	0.749193	0.810495	0.845895	1.0000
O271	O	0.748564	0.205754	0.153723	1.0000
O273	O	0.847343	0.697325	0.856934	1.0000
O275	O	0.851067	0.265435	0.146906	1.0000
O277	O	0.949518	0.802960	0.847388	1.0000
O279	O	0.949921	0.195988	0.150171	1.0000
O281	O	0.049802	0.793210	0.950017	1.0000
O283	O	0.049447	0.201002	0.049209	1.0000
O285	O	0.149442	0.746542	0.945914	1.0000
O287	O	0.149317	0.259942	0.054891	1.0000
O289	O	0.251038	0.796389	0.954797	1.0000
O291	O	0.251140	0.199060	0.045476	1.0000
O293	O	0.349589	0.721351	0.948155	1.0000
O295	O	0.351725	0.302108	0.057957	1.0000
O297	O	0.448197	0.795122	0.949758	1.0000
O299	O	0.450212	0.201728	0.049476	1.0000
O301	O	0.547462	0.740819	0.957052	1.0000
O303	O	0.548657	0.260338	0.043265	1.0000
O305	O	0.649027	0.797400	0.946783	1.0000
O307	O	0.649759	0.201834	0.052847	1.0000
O309	O	0.748209	0.734028	0.958026	1.0000
O311	O	0.749451	0.265876	0.042196	1.0000
O313	O	0.849830	0.793715	0.945374	1.0000
O315	O	0.850392	0.195534	0.052701	1.0000
O317	O	0.949943	0.747453	0.951719	1.0000
O319	O	0.949829	0.276288	0.049526	1.0000
O321	O	0.049401	0.707581	0.349888	1.0000
O323	O	0.048913	0.305395	0.649220	1.0000
O325	O	0.151470	0.806603	0.346113	1.0000
O327	O	0.148408	0.191383	0.651308	1.0000
O329	O	0.251421	0.705077	0.352685	1.0000
O331	O	0.249475	0.289641	0.639762	1.0000
O333	O	0.350671	0.807450	0.349781	1.0000
O335	O	0.351083	0.196932	0.653372	1.0000
O337	O	0.451466	0.718193	0.352596	1.0000
O339	O	0.450434	0.291987	0.654094	1.0000
O341	O	0.551011	0.802442	0.349672	1.0000
O343	O	0.551022	0.192061	0.646480	1.0000
O345	O	0.651286	0.723613	0.346886	1.0000
O347	O	0.650134	0.294330	0.654167	1.0000
O349	O	0.750239	0.810234	0.352486	1.0000
O351	O	0.749044	0.195994	0.646779	1.0000
O353	O	0.850487	0.727287	0.341946	1.0000
O355	O	0.849629	0.283816	0.660079	1.0000
O357	O	0.949660	0.803519	0.350868	1.0000
O359	O	0.949274	0.193287	0.647949	1.0000
O361	O	0.049076	0.793029	0.449203	1.0000
O363	O	0.048352	0.206363	0.549988	1.0000
O365	O	0.149593	0.750344	0.450890	1.0000
O367	O	0.148605	0.252494	0.546095	1.0000
O369	O	0.249147	0.795086	0.446876	1.0000
O371	O	0.249860	0.202365	0.554626	1.0000
O373	O	0.350638	0.746943	0.451957	1.0000
O375	O	0.351358	0.273210	0.546039	1.0000
O377	O	0.451732	0.789065	0.447425	1.0000
O379	O	0.450845	0.202453	0.549152	1.0000
O381	O	0.550997	0.725410	0.456378	1.0000
O383	O	0.551218	0.248988	0.545715	1.0000
O385	O	0.650144	0.795993	0.450530	1.0000
O387	O	0.650992	0.202931	0.548068	1.0000
O389	O	0.749581	0.742003	0.446047	1.0000
O391	O	0.749755	0.276634	0.559804	1.0000
O393	O	0.848760	0.793732	0.450976	1.0000
O395	O	0.848724	0.200059	0.547917	1.0000
O397	O	0.950026	0.748476	0.446160	1.0000
O399	O	0.948709	0.273964	0.554367	1.0000
O401	O	0.001000	0.802353	0.800650	1.0000
O403	O	0.999388	0.198014	0.199673	1.0000
O405	O	0.104876	0.729088	0.798114	1.0000
O407	O	0.104702	0.259895	0.200113	1.0000
O409	O	0.196405	0.790884	0.799270	1.0000
O411	O	0.196336	0.208380	0.200017	1.0000
O413	O	0.302370	0.798075	0.799690	1.0000
O415	O	0.308064	0.223793	0.199287	1.0000
O417	O	0.399445	0.740001	0.799660	1.0000
O419	O	0.395093	0.287418	0.200565	1.0000
O421	O	0.499071	0.803985	0.800425	1.0000
O423	O	0.501955	0.191789	0.199608	1.0000
O425	O	0.605337	0.728046	0.799716	1.0000
O427	O	0.603710	0.264385	0.200657	1.0000
O429	O	0.696408	0.797061	0.798953	1.0000
O431	O	0.697625	0.207118	0.199801	1.0000
O433	O	0.804609	0.779949	0.800929	1.0000
O435	O	0.800895	0.214903	0.199807	1.0000
O437	O	0.890336	0.735882	0.800937	1.0000
O439	O	0.896806	0.261701	0.199245	1.0000
O441	O	0.999261	0.732219	0.899687	1.0000
O443	O	0.999428	0.272914	0.099654	1.0000
O445	O	0.097892	0.802290	0.898595	1.0000
O447	O	0.096461	0.197352	0.100006	1.0000
O449	O	0.207629	0.746841	0.900253	1.0000
O451	O	0.208373	0.252652	0.100207	1.0000
O453	O	0.292281	0.732523	0.901306	1.0000
O455	O	0.290727	0.264495	0.100195	1.0000
O457	O	0.400603	0.797156	0.900264	1.0000
O459	O	0.403200	0.195714	0.100489	1.0000
O461	O	0.497237	0.718449	0.900191	1.0000
O463	O	0.499747	0.271410	0.099509	1.0000
O465	O	0.597946	0.805614	0.900678	1.0000
O467	O	0.598070	0.195342	0.099638	1.0000
O469	O	0.708303	0.728497	0.898833	1.0000
O471	O	0.703356	0.249254	0.099827	1.0000
O473	O	0.790546	0.743030	0.901340	1.0000
O475	O	0.795901	0.246325	0.099858	1.0000
O477	O	0.902643	0.802921	0.899624	1.0000
O479	O	0.902223	0.196843	0.099437	1.0000
O481	O	0.000383	0.800476	0.999759	1.0000
O483	O	0.098730	0.733043	0.999625	1.0000
O485	O	0.196101	0.778286	0.000080	1.0000
O487	O	0.308126	0.773729	0.001872	1.0000
O489	O	0.394045	0.723327	0.000531	1.0000
O491	O	0.495729	0.811039	0.999606	1.0000
O493	O	0.603775	0.730472	0.999725	1.0000
O495	O	0.695468	0.807767	0.999617	1.0000
O497	O	0.803483	0.793971	0.000003	1.0000
O499	O	0.895018	0.728120	0.999554	1.0000
O501	O	0.001312	0.729310	0.299928	1.0000
O503	O	0.000300	0.263509	0.700412	1.0000
O505	O	0.097192	0.799829	0.300105	1.0000
O507	O	0.097559	0.200971	0.698906	1.0000
O509	O	0.209242	0.743186	0.299006	1.0000
O511	O	0.204670	0.252468	0.698445	1.0000
O513	O	0.294942	0.734140	0.299387	1.0000
O515	O	0.296657	0.250483	0.699063	1.0000
O517	O	0.402081	0.799936	0.300522	1.0000
O519	O	0.401427	0.196494	0.699475	1.0000
O521	O	0.500131	0.709891	0.301014	1.0000
O523	O	0.506385	0.262856	0.698775	1.0000
O525	O	0.599022	0.794407	0.301722	1.0000
O527	O	0.596601	0.205018	0.699666	1.0000
O529	O	0.704491	0.744739	0.299856	1.0000
O531	O	0.703299	0.291348	0.700365	1.0000
O533	O	0.795960	0.746381	0.299461	1.0000
O535	O	0.790794	0.258192	0.700598	1.0000
O537	O	0.902079	0.800181	0.299366	1.0000
O539	O	0.903978	0.201601	0.702118	1.0000
O541	O	0.999747	0.802228	0.399802	1.0000
O543	O	0.000458	0.196760	0.600414	1.0000
O545	O	0.105502	0.732257	0.398111	1.0000
O547	O	0.099352	0.268378	0.599271	1.0000
O549	O	0.196548	0.797979	0.399107	1.0000
O551	O	0.194948	0.195971	0.599445	1.0000
O553	O	0.302372	0.787168	0.400374	1.0000
O555	O	0.308401	0.239415	0.599868	1.0000
O557	O	0.400033	0.716362	0.400064	1.0000
O559	O	0.395326	0.278302	0.600103	1.0000
O561	O	0.502330	0.809421	0.400301	1.0000
O563	O	0.499066	0.201598	0.599374	1.0000
O565	O	0.600694	0.736862	0.400470	1.0000
O567	O	0.606439	0.281358	0.600529	1.0000
O569	O	0.697778	0.776656	0.399730	1.0000
O571	O	0.692662	0.229719	0.600824	1.0000
O573	O	0.801514	0.796146	0.400161	1.0000
O575	O	0.804151	0.199142	0.601304	1.0000
O577	O	0.899672	0.729103	0.400484	1.0000
O579	O	0.895851	0.259334	0.601195	1.0000
O581	O	0.999717	0.731378	0.499866	1.0000
O583	O	0.097625	0.806066	0.499383	1.0000
O585	O	0.204692	0.725804	0.500811	1.0000
O587	O	0.295415	0.779052	0.500240	1.0000
O589	O	0.402203	0.814063	0.499410	1.0000
O591	O	0.497688	0.704197	0.498968	1.0000
O593	O	0.602294	0.806344	0.500634	1.0000
O595	O	0.704061	0.769699	0.500286	1.0000
O597	O	0.796384	0.739853	0.500132	1.0000
O599	O	0.900051	0.802020	0.500086	1.0000

Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3-xTiO3 Perovskites

Abakumov, Artem M.; Erni, Rolf; Tsirlin, Alexander A.; Rossell, Marta D.; Batuk, Dmitry; Nenert, Gwilherm; Van Tendeloo, Gustaaf

Chemistry Of Materials 25 2670-2683 (2013)

https://dx.doi.org/10.1021/cm4012052

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AI_mono

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Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li_3xNd_2/3-xTiO₃ Perovskites