advances.sciencemag.org/cgi/content/full/4/10/eaat7259/DC1

Supplementary Materials for

Unraveling the long-pursued Au144 structure by x-ray crystallography

Nan Yan, Nan Xia, Lingwen Liao, Min Zhu, Fengming Jin, Rongchao Jin*, Zhikun Wu*

*Corresponding author. Email: zkwu@issp.ac.cn (Z.W.); rongchao@andrew.cmu.edu (R.J.)

Published 12 October 2018, Sci. Adv. 4, eaat7259 (2018)

DOI: 10.1126/sciadv.aat7259

This PDF file includes:

Fig. S1. ESI-MS analysis of Au144(SCH2Ph)60. Fig. S2. Photograph of triangular prism-shaped Au144(SCH2Ph)60 crystals. Fig. S3. Photograph (partly marked with red circle) and single-crystal diffraction pattern of Au144(PET)60 amorphous solid. Fig. S4. XRD patterns of Au144(SCH2Ph)60 and Au144(SC2H4Ph)60 powders. Fig. S5. UV-vis absorption spectra of Au144(SCH2Ph)60 nanoparticles redissolved in solutions of amorphous and crystalline Au144(SCH2Ph)60 solids and crystalline Au144(SC2H4Ph)60 solid. Fig. S6. The atomic structure of Au144(SCH2Ph)60 viewed along different symmetry axes. Fig. S7. The statistics of different types of Au–Au bonds and Au–S bonds of Au144(SCH2Ph)60. Fig. S8. A detailed comparison between the present solved structure of Au144(SCH2Ph)60 and the structure proposed by Lopez-Acevedo et al. Fig. S9. IR spectrum of Au144(SCH2Ph)60. Fig. S10. The weak interactions between surface ligands and the chirally assembled pattern. Fig. S11. The weak interactions between surface ligands in neighboring nanoparticles. Fig. S12. The statistics and increasing proportion of the Au–Au bond in different shells of the Au114 core resolved at 100 and 243 K, respectively. Fig. S13. Small-angle XRD patterns of amorphous Au144(SCH2Ph)60 powder at selected temperatures. Table S1. Crystal data and structure refinement for Au144(SCH2Ph)60 at 153 K (sample 1). Table S2. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 153 K (sample 1). Table S3. Crystal data and structure refinement for Au144(SCH2Ph)60 at 100 K (sample 2). Table S4. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 100 K (sample 2). Table S5. Crystal data and structure refinement for Au144(SCH2Ph)60 at 243 K (sample 2). Table S6. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 243 K (sample 2).

Fig. S1. ESI-MS analysis of Au144(SCH2Ph)60. (A) before and (B) after crystallization.

The peak corresponds to [Au144(SCH2Ph)60+3Cs]3+

(MW=35754 g/mol).

Fig. S2. Photograph of triangular prism-shaped Au144(SCH2Ph)60 crystals.

Fig. S3. Photograph (partly marked with red circle) and single-crystal diffraction

pattern of Au144(PET)60 amorphous solid. (A) Photograph of amorphous solids (partly

marked with red circles) and (B) diffraction pattern of Au144(PET)60 amorphous solid

(PET= SC2H4Ph).

Fig. S4. XRD patterns of Au144(SCH2Ph)60 and Au144(SC2H4Ph)60 powders.

Fig. S5. UV-vis absorption spectra of Au144(SCH2Ph)60 nanoparticles redissolved in

solutions of amorphous and crystalline Au144(SCH2Ph)60 solids and crystalline

Au144(SC2H4Ph)60 solid.

Fig. S6. The atomic structure of Au144(SCH2Ph)60 viewed along different symmetry

axes. (A) 5-fold axis, (B) 3-fold axis, and (C) 2-fold axis.

Fig. S7. The statistics of different types of Au–Au bonds and Au–S bonds of

Au144(SCH2Ph)60.

Fig. S8. A detailed comparison between the present solved structure of Au144(SCH2Ph)60 and

the structure proposed by Lopez-Acevedo et al.

Fig. S9. IR spectrum of Au144(SCH2Ph)60.

Fig. S10. The weak interactions between surface ligands and the chirally assembled

pattern. (A) The H⋅⋅⋅H interaction between the two ligands in one staple. (B) The

statistics of the weak interactions between ten ligands. Red dashed line: C-H⋅⋅⋅π

interaction; blue dashed line: H⋅⋅⋅H interaction. (C) The chiral assembled pattern of inside

and outside twin spirals with opposite rotation directions. Inside carbon atoms: light blue;

outside carbon atoms: magenta. Hydrogen atoms are omitted for clarity.

Fig. S11. The weak interactions between surface ligands in neighboring

nanoparticles. (A) C-H⋅⋅⋅π interaction. (B) H⋅⋅⋅H interaction. Magenta and yellow: carbon

atoms in left- and right-handed enantiomers; green: sulfur; white: hydrogen.

Fig. S12. The statistics and increasing proportion of the Au–Au bond in different

shells of the Au114 core resolved at 100 and 243 K, respectively.

Fig. S13. Small-angle XRD patterns of amorphous Au144(SCH2Ph)60 powder at

selected temperatures. The left shift of the diffraction peak indicates the enlarged

distance between nanoparticles according to the Bragg equation.

Table S1. Crystal data and structure refinement for Au144(SCH2Ph)60 at 153 K (sample 1).

Identification code Au144(SCH2Ph)60

Empirical formula C420 H420 Au144 S60

Formula weight 35754.31

Temperature 153(2) K

Wavelength 0.71073 Å

Crystal system Trigonal

Space group P-31c

Unit cell dimensions a = 41.198(2) Å = 90°.

b = 41.198(2) Å = 90°.

c = 29.2130(19) Å = 120°.

Volume 42940(6) Å3

Z 2

Density (calculated) 2.765 Mg/m3

Absorption coefficient 24.653 mm-1

F(000) 30552

Crystal size 0.220 x 0.180 x 0.170 mm3

Theta range for data collection 1.977 to 25.008°.

Index ranges -49<=h<=39, -48<=k<=49, -34<=l<=34

Reflections collected 297734

Independent reflections 25235 [R(int) = 0.0859]

Completeness to theta = 25.008° 99.9 %

Absorption correction Semi-empirical from equivalents

Max. and min. transmission 0.7541 and 0.1681

Refinement method Full-matrix least-squares on F2

Data / restraints / parameters 25235 / 420 / 939

Goodness-of-fit on F2 1.010

Final R indices [I>2sigma(I)] R1 = 0.0598, wR2 = 0.1482

R indices (all data) R1 = 0.0787, wR2 = 0.1723

Extinction coefficient n/a

Largest diff. peak and hole 5.371 and -4.810 e.Å-3

Table S2. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 153 K

(sample 1). U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

________________________________________________________________________________

x y z U(eq)

________________________________________________________________________________

Au(1) 3334(1) 7052(1) 3211(1) 17(1)

Au(2) 3956(1) 7289(1) 2669(1) 17(1)

Au(3) 4406(1) 7326(1) 3435(1) 20(1)

Au(4) 4406(1) 6670(1) 3071(1) 20(1)

Au(5) 3996(1) 7992(1) 2500 20(1)

Au(6) 3995(1) 7737(1) 3435(1) 20(1)

Au(7) 4660(1) 7330(1) 2500 20(1)

Au(8) 3744(1) 7076(1) 4012(1) 20(1)

Au(9) 4652(1) 6668(1) 2142(1) 22(1)

Au(10) 4147(1) 6665(1) 4005(1) 22(1)

Au(11) 4730(1) 8027(1) 3826(1) 27(1)

Au(12) 4434(1) 8489(1) 3224(1) 27(1)

Au(13) 3748(1) 8244(1) 3731(1) 26(1)

Au(14) 4074(1) 7821(1) 4375(1) 27(1)

Au(15) 3807(1) 8508(1) 2809(1) 26(1)

Au(16) 5158(1) 7095(1) 2858(1) 27(1)

Au(17) 3718(1) 6631(1) 4788(1) 27(1)

Au(18) 5177(1) 7771(1) 3156(1) 27(1)

Au(19) 4916(1) 7139(1) 3774(1) 27(1)

Au(20) 4442(1) 7383(1) 4418(1) 27(1)

Au(21) 5322(1) 6677(1) 3565(1) 30(1)

Au(22) 4552(1) 8638(1) 4216(1) 32(1)

Au(23) 4556(1) 9113(1) 2500 31(1)

Au(24) 3327(1) 5907(1) 5294(1) 32(1)

Au(25) 5314(1) 7888(1) 4228(1) 32(1)

Au(26) 5782(1) 7891(1) 2500 33(1)

C(1) 3854(7) 5517(7) 5389(8) 43(6)

C(2) 3977(7) 5574(7) 5873(8) 41(5)

C(3) 4343(9) 5689(9) 5977(11) 64(8)

C(4) 4492(12) 5782(11) 6429(13) 86(10)

C(5) 4247(14) 5724(14) 6752(18) 114(15)

C(6) 3877(10) 5582(10) 6680(12) 78(9)

C(7) 3743(11) 5497(10) 6216(12) 78(10)

C(8) 2802(7) 6101(6) 5967(7) 37(5)

C(9) 2654(7) 5777(7) 6336(8) 42(5)

C(10) 2876(10) 5657(10) 6527(12) 75(9)

C(11) 2725(10) 5365(10) 6852(11) 72(9)

C(12) 2377(11) 5227(10) 6974(12) 81(10)

C(13) 2120(10) 5326(10) 6774(11) 76(9)

C(14) 2276(8) 5628(8) 6481(9) 55(7)

C(15) 4086(6) 9092(6) 4323(7) 33(5)

C(16) 4220(7) 9264(6) 4799(9) 43(6)

C(17) 3971(8) 9252(7) 5129(9) 47(6)

C(18) 4088(8) 9391(8) 5567(10) 58(7)

C(19) 4490(8) 9562(7) 5662(10) 53(7)

C(20) 4731(8) 9598(7) 5320(9) 49(6)

C(21) 4605(8) 9463(8) 4889(10) 56(7)

C(22) 3992(7) 9419(6) 3098(8) 41(5)

C(23) 3846(6) 9674(5) 3169(7) 28(4)

C(24) 3872(9) 9916(8) 2811(11) 63(8)

C(25) 3717(10) 10153(10) 2849(13) 78(9)

C(26) 3544(9) 10145(9) 3237(11) 64(8)

C(27) 3534(9) 9950(9) 3593(11) 65(8)

C(28) 3675(8) 9687(8) 3558(10) 59(7)

C(29) 4460(7) 9464(6) 1522(8) 41(5)

C(30) 4508(7) 9824(6) 1661(8) 40(5)

C(31) 4773(8) 10067(7) 1945(9) 50(6)

C(32) 4819(11) 10413(11) 2096(13) 84(10)

C(33) 4570(9) 10494(9) 1948(11) 67(8)

C(34) 4284(10) 10270(9) 1659(11) 67(8)

C(35) 4246(9) 9931(8) 1504(10) 61(7)

C(36) 5353(7) 8734(6) 4583(8) 39(5)

C(37) 5610(7) 9136(6) 4656(8) 38(5)

C(38) 5486(8) 9347(8) 4882(10) 56(7)

C(39) 5726(9) 9742(9) 4940(11) 66(8)

C(40) 6090(8) 9908(9) 4763(10) 62(8)

C(41) 6217(11) 9698(10) 4572(12) 76(9)

C(42) 5981(7) 9313(7) 4501(9) 50(6)

C(43) 6105(6) 8283(7) 3615(8) 41(5)

C(44) 6360(7) 8630(7) 3886(9) 45(6)

C(45) 6587(9) 8962(10) 3672(12) 73(9)

C(46) 6834(12) 9291(12) 3930(15) 95(12)

C(47) 6855(11) 9240(12) 4403(14) 87(11)

C(48) 6652(10) 8914(11) 4611(14) 81(10)

C(49) 6399(10) 8592(11) 4352(12) 79(10)

C(50) 6124(6) 7424(7) 3043(8) 38(5)

C(51) 6495(8) 7550(8) 2804(10) 52(6)

C(52) 6746(9) 7928(9) 2749(11) 65(8)

C(53) 7085(12) 8046(12) 2500(14) 93(12)

C(54) 7171(12) 7772(13) 2392(15) 98(12)

C(55) 6967(10) 7439(11) 2485(13) 79(10)

C(56) 6608(9) 7281(10) 2716(12) 70(9)

C(57) 5784(7) 7372(7) 4315(9) 49(6)

C(58) 5979(6) 7247(6) 4649(8) 34(5)

C(59) 6202(8) 7117(7) 4498(10) 51(6)

C(60) 6390(10) 7008(10) 4835(12) 74(9)

C(61) 6334(9) 7033(8) 5276(11) 64(8)

C(62) 6121(10) 7171(9) 5440(13) 74(9)

C(63) 5937(8) 7291(8) 5131(10) 54(7)

C(64) 5085(8) 7834(8) 5334(9) 51(6)

C(65) 5428(7) 7878(7) 5583(8) 45(6)

C(66) 5780(10) 8142(10) 5462(13) 78(10)

C(67) 6098(11) 8196(11) 5680(13) 83(10)

C(68) 6051(11) 7960(11) 6023(13) 85(10)

C(69) 5718(11) 7692(11) 6193(14) 86(11)

C(70) 5386(8) 7646(8) 5937(9) 50(6)

S(1) 4169(2) 9114(2) 1930(2) 33(1)

S(2) 3613(2) 8966(1) 2906(2) 32(1)

S(3) 3995(2) 8606(1) 4410(2) 33(1)

S(4) 5111(2) 8677(1) 4025(2) 33(1)

S(5) 5643(1) 8274(2) 3618(2) 33(1)

S(6) 4997(2) 7512(2) 4841(2) 34(1)

S(7) 5786(1) 7338(2) 2578(2) 34(1)

S(8) 5296(2) 6966(2) 4227(2) 34(1)

S(9) 3903(2) 5957(2) 5176(2) 34(1)

S(10) 2754(2) 5858(2) 5424(2) 34(1)

________________________________________________________________________________

Table S3. Crystal data and structure refinement for Au144(SCH2Ph)60 at 100 K (sample 2).

Identification code Au144(SCH2Ph)60

Empirical formula C420 H420 Au144 S60

Formula weight 35754.31

Temperature 100(2) K

Wavelength 0.71073 Å

Crystal system Trigonal

Space group P-31c

Unit cell dimensions a = 40.916(3) Å = 90°.

b = 40.916(3) Å = 90°.

c = 29.118(2) Å = 120°.

Volume 42216(7) Å3

Z 2

Density (calculated) 2.813 Mg/m3

Absorption coefficient 25.076 mm-1

F(000) 30552

Crystal size ? x ? x ? mm3

Theta range for data collection 2.066 to 25.010°.

Index ranges -48<=h<=48, -32<=k<=48, -34<=l<=34

Reflections collected 176937

Independent reflections 24820 [R(int) = 0.0786]

Completeness to theta = 25.010° 99.9 %

Refinement method Full-matrix least-squares on F2

Data / restraints / parameters 24820 / 420 / 880

Goodness-of-fit on F2 1.224

Final R indices [I>2sigma(I)] R1 = 0.1048, wR2 = 0.2383

R indices (all data) R1 = 0.1149, wR2 = 0.2436

Extinction coefficient 0.0000227(15)

Largest diff. peak and hole 4.311 and -5.994 e.Å-3

Table S4. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 100 K

(sample 2). U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

________________________________________________________________________________

x y z U(eq)

________________________________________________________________________________

Au(1) 5172(1) 7097(1) 2137(1) 26(1)

Au(2) 5193(1) 7414(1) 3156(1) 27(1)

Au(3) 4672(1) 7336(1) 2500 20(1)

Au(4) 4414(1) 7743(1) 3071(1) 19(1)

Au(5) 4154(1) 7490(1) 4011(1) 22(1)

Au(7) 3961(1) 7294(1) 2330(1) 16(1)

Au(8) 4709(1) 8521(1) 2806(1) 25(1)

Au(9) 4000(1) 8001(1) 2500 19(1)

Au(10) 4441(1) 8501(1) 1770(1) 26(1)

Au(11) 3335(1) 7055(1) 1787(1) 16(1)

Au(12) 3330(1) 7995(1) 2860(1) 22(1)

Au(13) 2915(1) 7329(1) 3437(1) 20(1)

Au(14) 3747(1) 7829(1) 4377(1) 26(1)

Au(15) 3292(1) 8034(1) 3829(1) 26(1)

Au(16) 2937(1) 7386(1) 4426(1) 27(1)

Au(17) 2212(1) 7142(1) 3778(1) 27(1)

Au(18) 3719(1) 7091(1) 4793(1) 27(1)

Au(19) 4089(1) 8648(1) 4221(1) 34(1)

Au(20) 2564(1) 7896(1) 4233(1) 34(1)

Au(21) 4098(1) 6674(1) 5301(1) 35(1)

Au(22) 4565(1) 9130(1) 2500 31(1)

Au(23) 5342(1) 8660(1) 3566(1) 31(1)

Au(24) 5801(1) 7900(1) 2500 36(1)

Au(25) 3743(1) 7745(1) 3438(1) 19(1)

Au(26) 3329(1) 7078(1) 4016(1) 19(1)

Au(27) 4509(1) 8255(1) 3729(1) 25(1)

C(1) 2349(14) 8146(14) 5480(17) 47(11)

C(2) 2080(17) 8212(18) 5690(20) 68(16)

C(3) 1891(16) 7963(15) 6048(19) 56(13)

C(4) 1947(18) 7698(18) 6230(20) 72(17)

C(5) 2255(18) 7645(18) 5940(20) 70(16)

C(6) 2433(12) 7879(12) 5603(14) 32(9)

C(7) 2751(12) 7845(12) 5331(14) 36(10)

C(8) 3318(15) 9311(14) 4527(17) 50(12)

C(9) 3460(20) 9710(20) 4540(20) 80(20)

C(10) 3781(15) 9894(16) 4774(18) 55(13)

C(11) 3997(16) 9760(15) 4957(18) 56(13)

C(12) 3835(14) 9345(14) 4922(17) 50(12)

C(13) 3539(14) 9158(14) 4676(17) 47(11)

C(14) 3370(13) 8734(12) 4584(15) 41(10)

C(15) 5276(10) 9248(10) 5144(12) 80(19)

C(16) 5286(10) 9390(11) 5580(10) 64(15)

C(17) 5079(10) 9567(10) 5675(8) 58(14)

C(18) 4862(9) 9603(9) 5333(10) 44(11)

C(19) 4852(8) 9461(9) 4896(9) 48(12)

C(20) 5058(9) 9283(9) 4801(9) 36(10)

C(21) 5027(12) 9130(11) 4320(14) 32(9)

C(22) 5970(9) 8669(7) 5104(10) 60(14)

C(23) 6162(10) 8959(10) 5418(8) 62(14)

C(24) 6403(10) 9325(8) 5263(10) 56(13)

C(25) 6450(9) 9399(7) 4795(12) 77(18)

C(26) 6258(9) 9109(9) 4481(8) 46(11)

C(27) 6018(8) 8744(7) 4635(9) 34(9)

C(28) 5774(12) 8409(12) 4326(15) 38(10)

C(29) 6795(14) 7944(15) 2262(18) 52(13)

C(30) 7108(16) 8041(17) 2503(19) 60(14)

C(31) 7230(20) 7796(19) 2610(20) 77(18)

C(32) 7000(20) 7430(20) 2480(20) 80(18)

C(33) 6607(18) 7265(19) 2300(20) 71(16)

C(34) 6538(11) 7568(12) 2196(14) 32(9)

C(35) 6159(11) 7432(12) 1947(14) 32(9)

C(36) 4475(11) 6222(8) 6216(13) 44(11)

C(37) 4397(14) 6103(12) 6670(11) 130(30)

C(38) 4250(15) 5724(13) 6777(11) 110(30)

C(39) 4182(12) 5464(9) 6431(15) 72(17)

C(40) 4261(12) 5583(9) 5977(13) 74(17)

C(41) 4407(11) 5962(10) 5869(10) 61(14)

C(42) 4499(13) 6151(14) 5409(16) 43(11)

C(43) 5317(19) 10075(18) 1950(20) 69(16)

C(44) 5584(11) 10420(11) 2130(14) 31(9)

C(45) 5921(17) 10492(17) 1960(20) 63(15)

C(46) 6025(16) 10302(16) 1681(18) 57(13)

C(47) 5724(15) 9961(16) 1513(18) 55(13)

C(48) 5352(12) 9861(12) 1669(15) 37(10)

C(49) 5034(12) 9499(12) 1534(15) 37(10)

C(50) 6018(17) 9683(17) 3600(20) 63(15)

C(51) 6437(17) 9970(18) 3590(20) 67(15)

C(52) 6615(16) 10161(15) 3260(18) 54(13)

C(53) 6470(20) 10169(19) 2860(20) 78(18)

C(54) 6065(18) 9939(18) 2800(20) 69(16)

C(55) 5853(11) 9703(10) 3172(13) 25(8)

C(56) 5474(14) 9435(13) 3096(17) 46(11)

C(57) 6445(10) 7831(11) 4372(12) 64(15)

C(70) 6703(12) 7775(12) 4622(9) 84(19)

C(58) 6910(10) 7634(12) 4405(12) 63(15)

C(59) 6859(10) 7551(11) 3939(12) 74(17)

C(60) 6602(10) 7607(10) 3689(9) 55(13)

C(61) 6395(9) 7747(10) 3906(11) 49(12)

C(62) 6128(12) 7823(12) 3613(15) 35(9)

C(63) 4682(9) 7884(7) 6802(10) 37(10)

C(64) 4402(8) 7737(7) 6469(10) 56(13)

C(65) 4243(7) 7362(8) 6336(9) 23(8)

C(66) 4366(10) 7134(7) 6537(13) 73(17)

C(67) 4646(12) 7281(10) 6870(14) 100(20)

C(68) 4805(9) 7656(11) 7003(11) 78(18)

C(69) 3866(14) 7194(14) 5955(16) 47(11)

S(1) 3560(3) 8686(3) 4028(4) 38(2)

S(2) 2505(3) 7512(3) 4848(3) 34(2)

S(3) 4618(3) 8616(3) 4408(3) 34(2)

S(4) 5319(3) 8348(3) 4233(3) 30(2)

S(5) 5369(3) 8983(3) 2903(4) 32(2)

S(6) 4958(3) 9130(3) 1930(4) 31(2)

S(7) 4048(3) 6091(3) 5187(3) 35(2)

S(8) 5800(3) 7339(3) 2421(4) 34(2)

S(9) 5662(3) 7377(3) 3620(3) 31(2)

S(10) 4148(3) 7254(3) 5429(3) 38(3)

________________________________________________________________________________

Table S5. Crystal data and structure refinement for Au144(SCH2Ph)60 at 243 K (sample 2).

Identification code Au144(SCH2Ph)60

Empirical formula C420 H420 Au144 S60

Formula weight 35754.31

Temperature 243(2) K

Wavelength 0.71073 Å

Crystal system Trigonal

Space group P-31c

Unit cell dimensions a = 41.897(6) Å = 90°.

b = 41.897(6) Å = 90°.

c = 29.452(3) Å = 120°.

Volume 44774(13) Å3

Z 2

Density (calculated) 2.652 Mg/m3

Absorption coefficient 23.643 mm-1

F(000) 30552

Crystal size ? x ? x ? mm3

Theta range for data collection 1.638 to 25.382°.

Index ranges -50<=h<=13, -26<=k<=45, -35<=l<=32

Reflections collected 81497

Independent reflections 26790 [R(int) = 0.0667]

Completeness to theta = 25.242° 97.7 %

Absorption correction Semi-empirical from equivalents

Max. and min. transmission 0.0098 and 0.0011

Refinement method Full-matrix least-squares on F2

Data / restraints / parameters 26790 / 2543 / 819

Goodness-of-fit on F2 1.049

Final R indices [I>2sigma(I)] R1 = 0.1164, wR2 = 0.2903

R indices (all data) R1 = 0.1437, wR2 = 0.3071

Extinction coefficient n/a

Largest diff. peak and hole 4.439 and -3.695 e.Å-3

Table S6. Atomic coordinates and equivalent isotropic displacement parameters for Au144(SCH2Ph)60 at 243 K

(sample 2). U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

________________________________________________________________________________

x y z U(eq)

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Au(1) 6666(1) 3712(1) 6792(1) 59(1)

Au(2) 7281(1) 3948(1) 7332(1) 59(1)

Au(3) 6262(1) 3332(1) 5996(1) 63(1)

Au(4) 7975(1) 3988(1) 7500 64(1)

Au(5) 6668(1) 4391(1) 6930(1) 65(1)

Au(6) 6013(1) 3736(1) 6570(1) 65(1)

Au(7) 7320(1) 4640(1) 7500 64(1)

Au(8) 7320(1) 4392(1) 6571(1) 63(1)

Au(9) 6665(1) 4135(1) 6006(1) 67(1)

Au(10) 8483(1) 3800(1) 7190(1) 74(1)

Au(11) 5574(1) 2948(1) 5594(1) 73(1)

Au(12) 7964(1) 4633(1) 7145(1) 68(1)

Au(13) 5938(1) 3744(1) 5637(1) 74(1)

Au(14) 5288(1) 3301(1) 6182(1) 74(1)

Au(15) 6252(1) 4478(1) 6271(1) 72(1)

Au(16) 6635(1) 3715(1) 5226(1) 74(1)

Au(17) 5918(1) 3331(1) 4722(1) 81(1)

Au(18) 8466(1) 4421(1) 6780(1) 74(1)

Au(19) 5459(1) 4076(1) 5791(1) 79(1)

Au(20) 7755(1) 5150(1) 6848(1) 76(1)

Au(21) 7087(1) 5132(1) 7143(1) 75(1)

Au(22) 8621(1) 3331(1) 6439(1) 81(1)

Au(23) 9081(1) 4540(1) 7500 79(1)

Au(24) 4713(1) 2586(1) 5784(1) 84(1)

Au(25) 7132(1) 4892(1) 6235(1) 75(1)

Au(26) 7874(1) 5748(1) 7500 86(1)

S12 7331(4) 5753(3) 7415(4) 92(3)

C12 7433(13) 6103(7) 6966(9) 104(6)

C22 7550(9) 6470(6) 7163(11) 113(6)

C32 7919(8) 6713(8) 7263(12) 118(7)

C42 8020(9) 7050(8) 7466(13) 123(8)

C52 7753(12) 7143(7) 7570(12) 125(8)

C62 7385(10) 6900(9) 7471(13) 123(7)

C72 7284(8) 6563(8) 7267(12) 117(7)

S11 9078(3) 4914(3) 6924(4) 83(3)

C11 9441(7) 4994(10) 6501(11) 96(6)

C21 9801(6) 5303(8) 6639(10) 106(6)

C31 10039(8) 5237(8) 6898(10) 112(7)

C41 10385(8) 5527(10) 7016(10) 117(8)

C51 10492(7) 5883(9) 6875(11) 118(8)

C61 10254(9) 5949(7) 6616(11) 114(8)

C71 9908(8) 5659(9) 6498(10) 109(7)

S13 8941(3) 3617(3) 7091(4) 82(3)

C13 9391(7) 3992(8) 6882(14) 98(5)

C23 9656(6) 3860(9) 6840(10) 105(6)

C33 9678(8) 3696(9) 6440(9) 112(6)

C43 9927(9) 3570(9) 6405(10) 114(7)

C53 10154(8) 3607(9) 6770(13) 116(7)

C63 10132(8) 3771(10) 7170(11) 111(7)

C73 9883(8) 3897(9) 7205(9) 109(6)

S14 8305(3) 3035(3) 5790(4) 86(3)

C14 8404(9) 2658(8) 5674(13) 95(5)

C24 8717(7) 2772(9) 5360(9) 105(6)

C34 9076(8) 2939(10) 5521(8) 112(7)

C44 9369(6) 3061(10) 5218(11) 117(8)

C54 9302(8) 3015(10) 4754(11) 117(8)

C64 8942(9) 2848(10) 4592(8) 116(8)

C74 8649(7) 2726(9) 4895(10) 112(7)

S15 5862(4) 2765(3) 4594(4) 84(3)

C15 6079(8) 2795(11) 4033(7) 94(6)

C25 5792(8) 2650(8) 3675(8) 109(6)

C35 5665(9) 2871(7) 3487(9) 112(7)

C45 5386(9) 2726(10) 3164(10) 119(8)

C55 5233(8) 2361(10) 3029(10) 123(8)

C65 5359(9) 2140(7) 3217(11) 122(8)

C75 5639(9) 2285(8) 3540(9) 115(7)

S16 6009(3) 4592(3) 5594(4) 79(3)

C16 5896(11) 4968(9) 5657(9) 85(5)

C26 5766(7) 5032(7) 5221(7) 92(5)

C36 5392(7) 4842(8) 5120(9) 98(6)

C46 5271(7) 4868(8) 4689(10) 100(7)

C56 5525(9) 5084(9) 4359(7) 99(7)

C66 5900(8) 5273(8) 4460(8) 98(7)

C76 6020(6) 5247(8) 4891(9) 93(6)

S17 4906(3) 3566(3) 5986(4) 87(3)

C17 4672(10) 3399(11) 5428(10) 96(5)

C27 4409(7) 3531(8) 5352(10) 101(5)

C37 4052(8) 3334(7) 5522(10) 104(6)

C47 3813(7) 3472(9) 5472(12) 108(6)

C57 3932(8) 3807(9) 5252(12) 107(7)

C67 4288(9) 4003(7) 5082(11) 106(6)

C77 4527(7) 3865(8) 5132(10) 105(6)

S18 4383(3) 2635(4) 6394(4) 89(3)

C18 3929(7) 2201(8) 6387(14) 104(6)

C28 3651(7) 2242(9) 6126(10) 114(6)

C38 3617(8) 2166(10) 5664(10) 118(7)

C48 3379(10) 2231(10) 5402(9) 122(8)

C58 3175(9) 2371(10) 5603(12) 122(8)

C68 3209(9) 2447(10) 6066(12) 120(7)

C78 3447(8) 2383(10) 6327(9) 117(7)

S19 5027(3) 2533(4) 5173(4) 88(3)

C19 4939(9) 2749(8) 4667(10) 91(6)

C29 4605(7) 2482(8) 4420(9) 104(6)

C39 4259(8) 2415(9) 4555(9) 109(7)

C49 3944(6) 2139(9) 4346(11) 114(8)

C59 3975(8) 1928(8) 4003(11) 114(8)

C69 4321(9) 1995(8) 3868(9) 113(8)

C79 4636(7) 2272(9) 4077(9) 107(7)

S110 5963(4) 3895(4) 4837(4) 90(3)

C110 5525(7) 3835(12) 4600(10) 102(6)

C210 5585(9) 3994(9) 4140(7) 115(7)

C310 5690(10) 4362(8) 4067(9) 119(7)

C410 5763(11) 4505(8) 3629(11) 124(8)

C510 5730(10) 4280(11) 3264(8) 130(9)

C610 5624(11) 3913(10) 3337(8) 129(8)

C710 5552(10) 3770(8) 3775(10) 124(8)

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