mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
553 lines
7.7 KiB
Plaintext
553 lines
7.7 KiB
Plaintext
H GEN 0 0
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3
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1.00000000 1 4.47692410
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4.47692410 3 2.97636451
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-4.32112340 2 3.01841596
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He GEN 0 0
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3
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2.00000000 1 9.84368811
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19.68737622 3 10.94516233
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-17.20570338 2 12.03715264
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Li GEN 2 1
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3
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1.00000000 1 5.41040609
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5.41040609 3 2.70520138
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-4.60151975 2 2.07005488
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1
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7.09172172 2 1.34319829
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Be GEN 2 1
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3
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2.00000000 1 4.58686001
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9.17372003 3 2.29371778
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-8.12599146 2 2.10401964
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1
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14.90499810 2 2.71723988
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B GEN 2 1
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3
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3.00000000 1 5.40423964
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16.21271892 3 5.71678458
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-11.86640633 2 4.48974455
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1
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15.49737620 2 3.43781634
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C GEN 2 1
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3
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4.00000000 1 8.35973821
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33.43895285 3 4.48361888
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-19.17537323 2 3.93831258
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1
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22.55164191 2 5.02991637
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N GEN 2 1
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3
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5.00000000 1 9.23501007
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46.17505034 3 7.66830008
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-30.18893534 2 7.34486070
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1
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31.69720409 2 6.99536540
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O GEN 2 1
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3
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6.00000000 1 9.29793903
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55.78763416 3 8.86492204
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-38.81978498 2 8.62925665
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1
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38.41914135 2 8.71924452
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F GEN 2 1
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3
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7.00000000 1 11.39210685
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79.74474797 3 10.74911370
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-49.45159098 2 10.45120693
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1
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50.25646328 2 11.30345826
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Ne GEN 2 1
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3
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8.00000000 1 10.74945199
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85.99561593 3 10.19801460
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-56.79004456 2 10.18694048
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1
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55.11144535 2 12.85042963
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Na GEN 10 2
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3
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1.00000000 1 5.35838717
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5.35838717 3 3.67918975
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-2.07764789 2 1.60507673
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1
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10.69640234 2 1.32389367
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1
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10.11238853 2 1.14052020
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Mg GEN 10 2
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3
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2.00000000 1 4.48537898
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8.97075796 3 2.24268949
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-7.72153408 2 1.59710474
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1
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15.07848048 2 1.57188656
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1
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12.37888383 2 1.42757357
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Al GEN 10 2
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3
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3.00000000 1 3.07301275
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9.21903825 3 9.97055633
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-9.65888637 2 2.64134660
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1
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17.16680112 2 1.87284747
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1
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14.22120694 2 1.79397208
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Si GEN 10 2
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3
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4.00000000 1 1.80721061
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7.22884246 3 9.99633089
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-13.06725590 2 2.50043232
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1
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21.20531613 2 2.26686403
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1
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15.43693603 2 2.11659661
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P GEN 10 2
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3
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5.00000000 1 2.02622810
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10.13114051 3 9.95970113
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-14.94375088 2 2.74841795
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1
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23.62479480 2 2.60470698
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1
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18.18547203 2 2.54957900
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S GEN 10 2
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3
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6.00000000 1 2.42178462
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14.53070769 3 6.74148698
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-17.52965289 2 3.06094751
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1
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25.99260928 2 2.94272173
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1
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18.93356489 2 2.84566981
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Cl GEN 10 2
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3
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7.00000000 1 2.41079533
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16.87556731 3 5.29139158
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-18.80917558 2 2.91105513
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1
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28.59107316 2 3.34528827
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1
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19.37583724 2 3.12408551
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Ar GEN 10 2
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3
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8.00000000 1 3.09403094
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24.75224749 3 6.53700323
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-20.38446872 2 3.35769859
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1
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30.67006675 2 3.68203169
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1
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20.84338017 2 3.45735664
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K GEN 10 2
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3
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9.00000000 1 1.61692238
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14.55230143 3 2.94781323
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-28.90972088 2 2.34518380
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1
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85.63621269 2 6.20715645
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1
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30.81028404 2 4.43761067
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Ca GEN 10 2
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3
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10.00000000 1 1.83448200
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18.34481997 3 2.93139337
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-33.15102838 2 2.50808985
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1
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90.63863403 2 6.91765747
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1
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31.99145044 2 4.89613174
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Sc GEN 10 2
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3
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11.00000000 1 1.64916555
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18.14082106 3 3.06833288
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-35.19310566 2 2.41985389
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1
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97.62913482 2 7.60319353
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1
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33.97033635 2 5.31121835
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Ti GEN 10 2
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3
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12.00000000 1 1.85755224
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22.29062683 3 3.30638246
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-41.26280518 2 2.70879079
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1
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96.94231089 2 8.03040157
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1
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38.01641313 2 5.93291405
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V GEN 10 2
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3
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13.00000000 1 2.16361754
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28.12702797 3 4.07901780
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-48.27656329 2 3.21436396
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1
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96.23226580 2 8.44326050
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1
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41.58043539 2 6.53136059
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Cr GEN 10 2
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3
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14.00000000 1 2.94337662
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41.20727267 3 3.40750349
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-55.51413840 2 3.33587110
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1
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103.26274052 2 9.14231779
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1
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45.80124572 2 7.21220771
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Mn GEN 10 2
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3
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15.00000000 1 3.29524605
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49.42869068 3 3.61599152
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-61.66925169 2 3.57405761
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1
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112.85037953 2 9.99154195
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1
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49.18832867 2 7.80925218
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Fe GEN 10 2
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3
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16.00000000 1 3.72075632
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59.53210107 3 3.92321272
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-68.75847841 2 3.89595440
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1
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112.92561163 2 10.42343546
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1
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52.55882759 2 8.41664076
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Co GEN 10 2
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3
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17.00000000 1 4.18819322
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71.19928469 3 4.42968808
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-77.65278252 2 4.39800669
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1
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113.90484511 2 10.86075441
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1
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56.10698766 2 9.05202771
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Ni GEN 10 2
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3
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18.00000000 1 4.22878924
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76.11820629 3 4.46202418
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-82.85330412 2 4.44960456
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1
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120.84003628 2 11.62700064
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1
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58.54148726 2 9.57327085
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Cu GEN 10 2
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3
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19.00000000 1 6.25149628
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118.77842940 3 6.72725326
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-105.89982403 2 6.61024592
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1
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127.35069424 2 12.36568715
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1
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71.22984900 2 11.16072939
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Zn GEN 10 2
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3
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20.00000000 1 5.25282726
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105.05654526 3 5.85433298
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-105.08806248 2 5.80452897
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1
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123.87006927 2 12.52174964
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1
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72.33499364 2 11.56019052
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Ga GEN 28 3
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3
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3.00000000 1 1.22544253
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3.67632759 3 5.71065133
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-11.23828733 2 1.33931968
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1
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57.88512249 2 2.48772664
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1
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43.67871044 2 2.12489462
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1
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17.97137628 2 1.27124173
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Ge GEN 28 3
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3
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4.00000000 1 1.88492329
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7.53969315 3 9.98137268
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-13.13622589 2 1.98008364
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1
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61.26369269 2 3.03315885
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1
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55.52495744 2 2.76564031
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1
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23.49168485 2 1.66026543
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As GEN 28 3
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3
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5.00000000 1 1.21796059
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6.08980295 3 9.96302171
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-14.92625816 2 1.86158567
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1
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73.75553709 2 3.54546456
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1
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68.03580909 2 3.28664249
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1
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23.32540737 2 1.95862616
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Se GEN 28 3
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3
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6.00000000 1 1.73494732
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10.40968393 3 6.91632737
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-17.83199463 2 3.10551681
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1
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85.94238004 2 4.67503354
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1
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78.84838432 2 4.34256579
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1
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30.92151589 2 2.61905005
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Br GEN 28 3
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3
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7.00000000 1 1.86793881
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13.07557164 3 5.30536536
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-18.79056037 2 3.32134623
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1
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88.58537968 2 5.17694821
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1
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79.43718432 2 4.80714881
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1
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29.35463757 2 3.03534088
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Kr GEN 28 3
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3
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8.00000000 1 1.72397711
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13.79181690 3 6.70510242
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-22.77215308 2 2.75463922
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1
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92.78570269 2 4.85045356
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1
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80.37767796 2 4.52350391
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1
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31.36172413 2 3.04556109
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Rb GEN 28 3
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3
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9.00000000 1 1.93326235
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17.39936111 3 3.14473834
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-26.53731001 2 2.67367304
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1
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85.71767228 2 5.15576814
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1
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48.02236719 2 4.13480924
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1
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32.98704385 2 3.52393676
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Sr GEN 28 3
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3
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10.00000000 1 1.51098327
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15.10983267 3 4.08312080
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-26.67485196 2 2.20539101
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1
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91.10888571 2 4.83388773
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1
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51.70644278 2 3.81526734
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1
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31.98712514 2 3.20797541
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In GEN 46 3
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3
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3.00000000 1 0.84508372
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2.53525117 3 5.66019931
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-7.66579852 2 0.85764327
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1
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58.16918845 2 1.87837596
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1
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43.63891951 2 1.51547534
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1
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17.93363847 2 0.83917399
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Sn GEN 46 3
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3
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4.00000000 1 0.61334103
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2.45336413 3 5.67826592
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-9.33070594 2 0.86945138
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1
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58.04190484 2 2.01380769
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1
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43.68447157 2 1.63883815
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1
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17.95660523 2 0.92346533
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Sb GEN 46 3
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3
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5.00000000 1 0.74773404
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3.73867018 3 5.79307847
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-13.88202267 2 1.07909250
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1
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57.56076138 2 2.04356327
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1
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43.88817098 2 1.70062095
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1
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17.82275877 2 1.00414410
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Te GEN 46 3
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3
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6.00000000 1 1.28872858
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7.73237146 3 5.81046154
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-13.65642757 2 1.55436985
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1
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57.52907325 2 2.39157624
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1
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43.70165092 2 1.96781367
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1
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18.64325026 2 1.13849722
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I GEN 46 3
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3
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7.00000000 1 1.01780923
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7.12466460 3 3.60136147
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-29.18419372 2 1.68345378
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1
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|
108.68417388 2 2.80278521
|
|
1
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99.35380694 2 2.51494051
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|
1
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41.32653157 2 1.56672279
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Xe GEN 46 3
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3
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8.00000000 1 1.22029027
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9.76232213 3 5.14625292
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-32.16318995 2 2.10563577
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|
1
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|
110.93633943 2 3.20320603
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|
1
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|
99.49007680 2 2.86062806
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|
1
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41.81892440 2 1.74523568
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|
Cs GEN 46 3
|
|
3
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|
9.00000000 1 1.42083294
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|
12.78749648 3 3.04497432
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-21.48605417 2 3.27432859
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|
1
|
|
87.71882150 2 4.74273103
|
|
1
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|
50.11684516 2 3.50080269
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|
1
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|
34.28999477 2 2.05168748
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|
Ba GEN 46 3
|
|
3
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|
10.00000000 1 1.75114866
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|
17.51148658 3 7.10519292
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|
-27.30238921 2 1.92434265
|
|
1
|
|
86.12190858 2 2.79769987
|
|
1
|
|
52.48439280 2 2.16940023
|
|
1
|
|
41.96330733 2 1.76672762
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|
|
|
Tl GEN 78 4
|
|
3
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|
3.00000000 1 1.34540299
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|
4.03620897 3 1.80622564
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|
-21.68751419 2 0.88272932
|
|
1
|
|
91.69120822 2 1.55008480
|
|
1
|
|
85.52036047 2 1.34656124
|
|
1
|
|
62.00124014 2 0.92193030
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|
1
|
|
45.59483689 2 0.95782546
|
|
|
|
Pb GEN 78 4
|
|
3
|
|
4.00000000 1 1.33905502
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|
5.35622008 3 3.57680327
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|
-25.11165802 2 1.08584447
|
|
1
|
|
121.69447681 2 1.89957262
|
|
1
|
|
114.36466627 2 1.64009233
|
|
1
|
|
49.32959048 2 0.93051806
|
|
1
|
|
45.59434323 2 1.07638351
|
|
|
|
Bi GEN 78 4
|
|
3
|
|
5.00000000 1 1.32337887
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|
6.61689433 3 3.57500194
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|
-25.11872438 2 1.26988106
|
|
1
|
|
121.69346942 2 2.17897203
|
|
1
|
|
114.36404033 2 1.85248885
|
|
1
|
|
59.32816833 2 1.10815262
|
|
1
|
|
55.59430794 2 1.13749297
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|
|
|
Po GEN 78 4
|
|
3
|
|
6.00000000 1 1.12915012
|
|
6.77490072 3 3.57645639
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|
-27.15687722 2 1.43566151
|
|
1
|
|
123.68767392 2 2.45166968
|
|
1
|
|
116.36047985 2 2.06261668
|
|
1
|
|
81.32822758 2 1.28212112
|
|
1
|
|
80.59441478 2 1.32883356
|
|
|
|
At GEN 78 4
|
|
3
|
|
7.00000000 1 1.03089969
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|
7.21629781 3 3.69262441
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|
-29.19452905 2 1.45693225
|
|
1
|
|
128.68209352 2 2.56609159
|
|
1
|
|
119.35613288 2 2.15280178
|
|
1
|
|
80.33152157 2 1.37630746
|
|
1
|
|
80.58962589 2 1.47835294
|
|
|
|
Rn GEN 78 4
|
|
3
|
|
8.00000000 1 1.09138091
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|
8.73104728 3 3.03187023
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|
-29.28994938 2 1.65026568
|
|
1
|
|
128.63606138 2 2.92260183
|
|
1
|
|
119.39674828 2 2.42144059
|
|
1
|
|
80.33096401 2 1.49781359
|
|
1
|
|
80.58961959 2 1.47976575
|
|
|