Upload xyz file for advanced simulation tutorial
Browse files
advanced_simulation/nacl_equil.xyz
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| 1 |
+
320
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| 2 |
+
Lattice="14.680266619594818 0.0 0.0 0.0 14.680266619594818 0.0 0.0 0.0 14.680266619594818" Properties=species:S:1:pos:R:3 pbc="T T T"
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| 3 |
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O 6.89736457 0.51053522 7.66438887
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| 4 |
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H 5.99185570 0.23162231 7.52839941
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H 6.85703945 1.09658584 8.42013380
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| 6 |
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O 2.49594550 5.75110336 1.84302118
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| 7 |
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H 2.51791372 6.65708565 2.15115321
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| 8 |
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H 2.82160106 5.23810699 2.58262582
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| 9 |
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O 11.11384629 2.90452034 10.53625052
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| 10 |
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H 11.32924675 3.63925704 9.96179734
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| 11 |
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H 11.21795079 3.25346580 11.42147997
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| 12 |
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O 4.07684294 11.21488239 2.04878308
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| 13 |
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H 3.88531666 11.73194923 2.83120970
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| 14 |
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H 3.27512171 11.26178756 1.52794259
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| 15 |
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O 6.11006517 13.07614769 1.40051206
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| 16 |
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H 5.40605923 12.53234024 1.75389705
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| 17 |
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H 6.00306078 13.02004812 0.45096757
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| 18 |
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O 10.62709018 2.97837633 6.96726148
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| 19 |
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H 10.13843443 3.47838939 6.31347684
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| 20 |
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| 21 |
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O 3.97807674 9.98048241 9.38797504
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| 22 |
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H 3.37277876 9.33374525 9.75071081
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| 23 |
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H 3.51757688 10.81516502 9.47444279
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| 24 |
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O 10.30922677 5.63890729 14.32679873
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| 25 |
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H 11.07958102 5.51727458 13.77182876
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| 26 |
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H 10.45776465 6.47787619 0.08276545
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| 27 |
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| 29 |
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H 3.40217413 8.00041581 5.89009268
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| 30 |
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O 5.81798457 9.22040816 4.26711560
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H 5.36482831 8.42920572 4.55845726
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| 32 |
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H 6.11517301 9.01420227 3.38089328
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| 33 |
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H 11.00701036 5.13175992 2.61105279
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| 43 |
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H 4.06846411 6.29794323 4.57894807
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| 44 |
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H 5.47822286 6.04308564 4.08953729
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| 45 |
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O 8.49233149 1.97254350 3.97837476
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H 8.81498173 1.11183844 4.24542435
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H 7.69272770 1.78692858 3.48602047
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| 50 |
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O 5.47933001 13.97248799 4.63875533
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H 4.24639631 13.84632922 10.85104567
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| 56 |
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| 57 |
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O 8.06844561 12.48523409 12.07500970
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H 7.57455102 12.28157827 11.28076522
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| 59 |
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H 8.41558920 13.36421700 11.92298264
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O 3.34862285 4.02679237 10.62762266
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H 2.56508465 3.93034306 11.16891488
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H 3.96351773 3.38258885 10.97853287
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O 13.69366312 11.16416977 11.98804349
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H 13.89883903 10.41529188 11.42829658
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H 14.45571909 11.73810184 11.90991205
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O 12.86624418 8.96606968 13.63071883
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H 13.02440491 9.72840391 13.07388533
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H 11.91559412 8.94164860 13.73980556
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O 1.32308680 12.62291107 12.46372985
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H 1.49241686 12.54408513 11.52492974
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H 1.30746858 13.56605591 12.62641279
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O 14.44404558 8.90886060 10.52156339
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H 13.87367455 8.44550069 9.90820678
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H 0.63385331 8.54234035 10.36387578
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O 10.80424071 11.07578241 4.41768220
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H 10.60298873 10.49407711 3.68464166
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H 11.35366032 11.76075543 4.03665477
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O 8.45029767 14.21561113 0.31358529
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H 8.64698137 0.39686375 14.62597699
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| 80 |
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H 7.59138939 14.31988894 0.72301729
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| 81 |
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O 1.07079173 3.53519350 11.77736379
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H 0.73584668 4.28885098 11.29152012
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| 83 |
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H 1.05946771 3.81535012 12.69257737
|
| 84 |
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O 5.44809753 11.24840040 5.83951256
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| 85 |
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H 6.36608911 11.19838441 6.10601154
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| 86 |
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H 5.35271725 10.56359488 5.17756402
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| 87 |
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O 5.70250165 2.49063821 11.12710943
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| 88 |
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H 5.73943311 1.53523906 11.08149809
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| 89 |
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H 6.34312692 2.78671340 10.48044831
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| 90 |
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O 8.30134405 3.81741864 11.95867124
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| 91 |
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H 7.60763263 4.41986839 11.69024877
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| 92 |
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H 9.04098644 4.03505436 11.39140087
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| 93 |
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O 1.32067114 1.54133034 5.63088504
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| 94 |
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H 1.77078560 0.69680830 5.61060330
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| 95 |
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H 0.40028293 1.32642419 5.47944947
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| 96 |
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O 8.22989671 11.23290534 6.38121424
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| 97 |
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H 8.27603452 10.41474056 6.87589550
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| 98 |
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H 8.65074559 11.03199418 5.54529990
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| 99 |
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O 12.36411748 13.40553046 3.95644229
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| 100 |
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H 12.17648938 13.61722644 4.87088876
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| 101 |
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H 11.78191492 13.97534412 3.45386449
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O 8.80151344 5.30676558 9.19741915
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H 9.19572299 6.05394862 9.64747268
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H 8.73780478 5.58352783 8.28332084
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O 5.27817855 1.46049210 2.48027180
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H 5.33906664 0.51953391 2.64495994
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H 4.37504699 1.59599409 2.19352374
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O 0.49297494 4.28269999 14.43281794
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H 1.23057073 4.28081036 0.36261750
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H 0.25774018 5.20624036 14.34354508
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O 2.20661650 1.52631751 9.45877609
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H 2.29813851 1.74493342 10.38617172
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H 2.11711592 0.57341733 9.44453702
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O 0.33275596 13.94364050 7.90471119
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H 14.38228549 13.25062641 7.70943179
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H 0.86223303 13.59159959 8.62022016
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| 117 |
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O 10.18045649 8.38248906 14.11869122
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| 118 |
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H 9.94152987 8.81140864 0.26011427
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H 9.69665372 8.86356776 13.44732692
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| 120 |
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O 8.34155032 8.92185147 7.82094079
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| 121 |
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H 7.65181600 9.10376584 8.45922410
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| 122 |
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H 8.36427197 7.96701099 7.75773286
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| 123 |
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O 0.28640021 12.93260038 4.00632951
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| 124 |
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H 14.09455808 13.17803745 3.69743012
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| 125 |
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H 0.13645954 12.55427515 4.87271260
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O 11.46867219 12.92586148 12.40120480
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H 12.29121970 12.50366679 12.15341639
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H 10.88038084 12.75555328 11.66558244
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| 129 |
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O 13.27915195 1.37691013 9.26523695
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H 13.74619697 0.84003806 8.62502669
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H 13.35029146 2.26964577 8.92731078
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O 9.88456784 14.14747841 2.73025432
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| 133 |
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H 9.49402664 13.27388744 2.75366895
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H 9.54983356 14.53844678 1.92320503
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O 10.96451521 6.67056010 6.66526498
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H 11.40930826 7.42289171 6.27489575
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H 10.07562652 6.70748555 6.31207203
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O 2.54631333 6.37751589 12.78603686
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H 14.45392741 10.59922960 2.22307793
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O 12.21687958 13.73534160 0.36101460
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H 11.69936251 14.33270657 0.90098036
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H 12.16950122 8.90216596 5.07428423
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H 3.69925233 2.03638994 6.69782363
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H 3.37409210 1.94158053 8.17334966
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O 13.30415930 5.51886833 2.42564502
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| 172 |
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H 13.61980073 6.20476636 1.83730308
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| 173 |
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H 13.89955600 5.55221433 3.17439242
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| 174 |
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O 2.47667070 5.27951667 4.72719488
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| 175 |
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H 1.60058702 5.66469713 4.70861374
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| 176 |
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H 2.39966783 4.53688685 5.32619685
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| 177 |
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O 9.47115389 4.36630633 4.90825084
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| 178 |
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H 9.78330511 4.96309152 4.22807372
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| 179 |
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H 9.09644595 3.62869591 4.42683970
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| 180 |
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O 3.64606976 2.31743989 13.18871263
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| 181 |
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H 4.52353410 1.94789582 13.09009531
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| 182 |
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H 3.77385331 3.09899435 13.72637036
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| 183 |
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O 7.19618440 5.17830034 2.07556842
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| 184 |
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H 7.33841795 5.28359330 1.13486929
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| 185 |
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H 8.07662820 5.11569547 2.44588073
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| 186 |
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O 7.94442204 6.16997313 6.53641212
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| 187 |
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H 8.16332293 5.40682993 6.00169098
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| 188 |
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H 6.98890646 6.15802418 6.59190129
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| 189 |
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O 14.25782693 6.32772544 11.94881316
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| 190 |
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H 13.98267583 7.24175208 12.02008046
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| 191 |
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H 0.13825628 6.30565452 11.17333605
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| 192 |
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O 8.34072789 12.42224483 8.92163012
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| 193 |
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H 8.16058147 12.22922636 8.00156328
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| 194 |
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H 7.51604553 12.23823570 9.37137616
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| 195 |
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O 14.40341308 7.05105686 0.48649037
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| 196 |
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H 0.60165840 7.22614375 0.14915787
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| 197 |
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H 13.83739090 7.65646994 0.00761069
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| 198 |
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O 2.63120272 7.75363801 10.31785204
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| 199 |
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H 2.57259495 7.11647020 11.02976086
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| 200 |
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H 2.66358615 7.22232390 9.52230915
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| 201 |
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O 2.72616957 8.72069836 14.55918125
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| 202 |
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H 2.22344316 9.53217497 14.62991819
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| 203 |
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H 2.86443663 8.44430309 0.78485046
|
| 204 |
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O 0.72474149 5.70636903 9.46845922
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| 205 |
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H 0.45867035 4.85979213 9.10964792
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| 206 |
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H 0.46653931 6.34183726 8.80081889
|
| 207 |
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O 10.02286935 7.37103213 10.47514682
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| 208 |
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H 9.78891772 8.25116183 10.76988431
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| 209 |
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H 10.56474564 7.01778962 11.18071160
|
| 210 |
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O 12.95319110 1.41892373 6.09086449
|
| 211 |
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H 12.38498263 2.08426243 6.47905953
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| 212 |
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H 12.52687164 0.58773603 6.29969596
|
| 213 |
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O 9.10879160 2.07102700 14.15215487
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| 214 |
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H 9.67105010 2.38581553 0.17970561
|
| 215 |
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H 8.86153047 2.86157839 13.67244423
|
| 216 |
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O 13.67007454 11.03245334 0.63813607
|
| 217 |
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H 13.11610410 11.68874080 1.06078885
|
| 218 |
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H 13.20764142 10.81298974 14.50956205
|
| 219 |
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O 12.79365063 3.05332204 0.00162813
|
| 220 |
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H 13.73695319 3.21097139 14.64241297
|
| 221 |
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H 12.61278668 2.91109268 0.93076262
|
| 222 |
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O 9.49080907 0.92541633 8.58401333
|
| 223 |
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H 9.88543937 1.59324167 8.02320312
|
| 224 |
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H 8.84194970 0.49642104 8.02618145
|
| 225 |
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O 4.46193803 10.26826583 12.94916912
|
| 226 |
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H 3.85749070 10.89402762 12.55004827
|
| 227 |
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H 3.91797470 9.75888111 13.54988783
|
| 228 |
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O 14.61094893 0.21921096 0.47287497
|
| 229 |
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H 13.79862043 14.41059347 0.34116854
|
| 230 |
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H 0.29623766 0.31850276 14.27408398
|
| 231 |
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O 9.53323425 9.76438485 2.16904039
|
| 232 |
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H 8.90052062 10.15045793 2.77472420
|
| 233 |
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H 9.29229002 10.11787501 1.31275630
|
| 234 |
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O 10.43926930 2.41547490 2.04560999
|
| 235 |
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H 11.34513030 2.18715493 2.25421895
|
| 236 |
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H 9.94485499 2.17625739 2.82954961
|
| 237 |
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O 8.82451343 13.82707676 5.62593566
|
| 238 |
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H 7.98421462 14.27680814 5.71465683
|
| 239 |
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H 8.62821901 12.91090472 5.82171393
|
| 240 |
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O 11.40468702 13.88284444 6.78439912
|
| 241 |
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H 11.41736032 13.54180651 7.67869458
|
| 242 |
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H 10.48968916 13.81029971 6.51283323
|
| 243 |
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O 12.20359964 4.85476989 12.55437598
|
| 244 |
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H 12.95631094 5.39769049 12.32007964
|
| 245 |
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H 12.52523633 4.28846104 13.25585726
|
| 246 |
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O 5.80164199 4.04736387 6.62975727
|
| 247 |
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H 5.47944069 3.17684213 6.86344529
|
| 248 |
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H 5.66212498 4.10921575 5.68480161
|
| 249 |
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O 10.37626653 7.93203042 4.09945364
|
| 250 |
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H 10.79341439 7.22248191 3.61082247
|
| 251 |
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H 9.95681776 8.47102874 3.42880068
|
| 252 |
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O 5.69578764 7.86486639 8.80181910
|
| 253 |
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H 5.09835917 7.17200150 8.52030655
|
| 254 |
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H 5.12828669 8.61676604 8.97158787
|
| 255 |
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O 2.59766227 0.48870837 1.20444850
|
| 256 |
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H 2.89774500 0.68281212 0.31646993
|
| 257 |
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H 1.64379752 0.45307350 1.13300586
|
| 258 |
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O 6.48265112 9.07212427 11.24136367
|
| 259 |
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H 6.27027977 8.54783685 10.46918949
|
| 260 |
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H 5.75511305 8.91757356 11.84388694
|
| 261 |
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O 5.54382441 3.93901536 3.58974285
|
| 262 |
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H 6.18813550 4.41872530 3.06919175
|
| 263 |
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H 5.49097001 3.07891973 3.17300099
|
| 264 |
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O 5.68811324 12.53386162 13.40248065
|
| 265 |
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H 5.32725692 11.65129911 13.31823117
|
| 266 |
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H 6.54505517 12.48419800 12.97890551
|
| 267 |
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O 4.36920049 4.62485139 14.43302671
|
| 268 |
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H 5.31198066 4.47248137 14.49768573
|
| 269 |
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H 4.14673589 5.09658197 0.55538803
|
| 270 |
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O 10.75128991 13.02072369 9.61894543
|
| 271 |
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H 10.90544113 12.34681601 8.95688978
|
| 272 |
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H 9.79897961 13.05500922 9.70928618
|
| 273 |
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O 12.79415878 1.59231901 3.19169769
|
| 274 |
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H 13.55081335 1.01324412 3.10016635
|
| 275 |
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H 12.59272226 1.57791015 4.12735123
|
| 276 |
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O 6.49482468 5.88182546 11.34987087
|
| 277 |
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H 6.38437819 6.26667259 10.48043076
|
| 278 |
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H 5.86949949 5.15748434 11.37289724
|
| 279 |
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O 12.21355577 0.88160594 12.58479008
|
| 280 |
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H 11.89325367 0.02984050 12.88166387
|
| 281 |
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H 12.16894128 1.43888181 13.36176177
|
| 282 |
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O 9.05014550 9.77698250 12.22139367
|
| 283 |
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H 8.19393016 9.60326481 11.83030635
|
| 284 |
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H 8.99349858 10.68085358 12.53129695
|
| 285 |
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O 0.36207578 7.36499509 6.77402885
|
| 286 |
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H 1.18854144 7.76792672 6.50788517
|
| 287 |
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H 14.38028541 7.79565321 6.23324611
|
| 288 |
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O 2.94831837 10.98730500 6.78201242
|
| 289 |
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H 3.79749325 11.30874153 6.47900677
|
| 290 |
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H 2.84522715 11.36740267 7.65443996
|
| 291 |
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O 14.36320530 5.01661294 5.26268432
|
| 292 |
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H 14.51076249 5.76279723 5.84377617
|
| 293 |
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H 14.12863753 4.29792887 5.84979847
|
| 294 |
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O 6.39839900 9.94473832 1.08805493
|
| 295 |
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H 5.56120362 10.16512338 1.49642507
|
| 296 |
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H 6.34360439 10.32154795 0.20985000
|
| 297 |
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O 12.50413605 7.73154083 9.12042198
|
| 298 |
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H 11.65156445 7.67780640 9.55223923
|
| 299 |
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H 12.35605351 8.30339315 8.36723651
|
| 300 |
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O 3.89755700 5.68365179 8.29492016
|
| 301 |
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H 4.48127123 5.13197227 7.77419061
|
| 302 |
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H 3.44262089 5.07212578 8.87397191
|
| 303 |
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O 1.98448108 8.33048671 2.60745692
|
| 304 |
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H 1.20337069 8.88149535 2.65733562
|
| 305 |
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H 2.45298366 8.50382338 3.42396876
|
| 306 |
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O 1.66035885 11.02154164 0.16186194
|
| 307 |
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H 0.76585985 10.96841715 0.49843465
|
| 308 |
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H 1.61852577 11.68465863 14.15310192
|
| 309 |
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O 2.99857650 13.83639476 3.50937858
|
| 310 |
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H 2.16382404 13.41716536 3.71834482
|
| 311 |
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H 2.80204314 14.40430315 2.76433727
|
| 312 |
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O 9.90534864 11.64360400 14.45986227
|
| 313 |
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H 9.40813508 12.43130799 14.68016424
|
| 314 |
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H 10.19414007 11.78635699 13.55850055
|
| 315 |
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O 0.49051091 3.16998675 7.81116550
|
| 316 |
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H 0.87912439 2.61530668 8.48758360
|
| 317 |
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H 0.63552478 2.69082248 6.99531966
|
| 318 |
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O 10.97291150 11.14341658 7.77542736
|
| 319 |
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H 11.21383350 11.12804236 6.84917034
|
| 320 |
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H 10.06812533 10.83152648 7.79327106
|
| 321 |
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Na 11.29867163 0.54975764 10.36191238
|
| 322 |
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Cl 2.52119593 12.71969190 9.77870964
|