mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 12:43:48 +01:00
434 lines
8.5 KiB
Plaintext
434 lines
8.5 KiB
Plaintext
H GEN 0 1
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3
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1.00000000000000 1 21.24359508259891
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21.24359508259891 3 21.24359508259891
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-10.85192405303825 2 21.77696655044365
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1
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0.00000000000000 2 1.000000000000000
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He GEN 0 1
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3
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2.000000 1 32.000000
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64.00000 3 32.000000
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-27.70084 2 33.713355
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1
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0.000000 2 1.0000000
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Li GEN 2 1
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3
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1.000 1 15.0000000000000
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15.0000000000000 3 15.0479971422127
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-1.24272969818004 2 1.80605426846072
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1
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6.75286789026804 2 1.33024777689591
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Be GEN 2 1
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4
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2 1 17.94900205362972
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35.89800410725944 3 24.13200289331664
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-12.77499846818315 2 20.13800265282147
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-2.96001382478467 2 4.333170937885760
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1
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12.66391859014478 2 2.487403700772570
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B GEN 2 1
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3
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3.00000 1 31.49298
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94.47895 3 22.56509
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-9.74800 2 8.64669
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1
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20.74800 2 4.06246
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C GEN 2 1
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3
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4.00000 1 14.43502
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57.74008 3 8.39889
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-25.81955 2 7.38188
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1
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52.13345 2 7.76079
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N GEN 2 1
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6
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3.25000 1 12.91881
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1.75000 1 9.22825
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41.98612 3 12.96581
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16.14945 3 8.05477
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-26.09522 2 12.54876
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-10.32626 2 7.53360
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2
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34.77692 2 9.41609
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15.20330 2 8.16694
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O GEN 2 1
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3
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6.000000 1 12.30997
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73.85984 3 14.76962
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-47.87600 2 13.71419
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1
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85.86406 2 13.65512
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F GEN 2 1
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3
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7.0 1 12.08758490486192
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84.61309433403344 3 12.83806306400466
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-53.02751706539332 2 12.31234562699041
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1
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78.90177172847011 2 14.78076492090162
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Ne GEN 2 1
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3
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8.000 1 14.79351199705315
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118.34809597642520 3 16.58203947626090
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-70.27885884380557 2 16.08073529218220
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1
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81.62205749824426 2 16.55441468334002
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Na GEN 10 2
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3
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1.000000 1 4.311678
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4.311678 3 1.925689
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-2.083137 2 1.549498
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2
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6.234064 2 5.377666
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9.075931 2 1.408414
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2
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3.232724 2 1.379949
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2.494079 2 0.862453
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Mg GEN 10 2
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3
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2.000000 1 6.048538
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12.097075 3 2.796989
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-17.108313 2 2.547408
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2
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6.428631 2 5.936017
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14.195491 2 1.592891
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2
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3.315069 2 1.583969
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4.403025 2 1.077297
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Al GEN 10 2
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3
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3.000000 1 5.073893
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15.221680 3 8.607001
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-11.165685 2 3.027490
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2
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14.879513 2 7.863954
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20.746863 2 2.061358
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2
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7.786227 2 3.125175
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7.109015 2 1.414930
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Si GEN 10 2
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3
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4.000000 1 5.168316
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20.673264 3 8.861690
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-14.818174 2 3.933474
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2
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14.832760 2 9.447023
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26.349664 2 2.553812
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2
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7.621400 2 3.660001
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10.331583 2 1.903653
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P GEN 10 2
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3
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5.000000 1 5.872694
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29.363469 3 9.891298
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-17.011136 2 4.692469
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2
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15.259383 2 12.091334
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31.707918 2 3.044535
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2
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7.747190 2 4.310884
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13.932528 2 2.426903
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S GEN 10 2
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3
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6.000000 1 6.151144
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36.906864 3 11.561575
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-19.819533 2 5.390961
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2
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15.925748 2 16.117687
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38.515895 2 3.608629
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2
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8.062221 2 6.228956
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18.737525 2 2.978074
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Cl GEN 10 2
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3
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7.000000 1 7.944352
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55.610463 3 12.801261
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-22.860784 2 6.296744
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2
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15.839234 2 17.908432
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44.469504 2 4.159880
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2
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8.321946 2 7.931763
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24.044745 2 3.610412
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Ar GEN 10 2
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3
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8.000000 1 8.317181
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66.537451 3 13.124648
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-24.100393 2 6.503132
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2
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18.910152 2 27.068139
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53.040012 2 4.801263
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2
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8.015534 2 11.135735
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28.220208 2 4.126631
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K GEN 10 2
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4
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9.000 1 7.27386331637373
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65.46476984736357 3 11.1729834540799
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-10.84433558416271 2 7.70617523948938
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-15.96316084113368 2 5.62491694962345
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2
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11.86687269408012 2 11.4425076498453
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90.07677060151201 2 6.53712447768095
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2
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11.53420167311457 2 9.63121897030662
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27.72023517356577 2 4.50881062128081
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Ca GEN 10 2
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4
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10.000 1 7.041331745291820
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70.41331745291820 3 14.01444871170631
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-92.87298019372959 2 13.76936244330539
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-5.753568238854550 2 4.717259669813990
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2
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149.3026232361631 2 11.24016734279034
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23.75932943609596 2 5.353611600469730
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2
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99.20411436357747 2 13.06654848325639
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13.45216129084917 2 4.027484971490170
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Sc GEN 10 2
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4
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11.00000000 1 16.02394388
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176.26338271 3 14.08647403
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-83.68149599 2 11.93985121
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0.43282764 2 3.69440111
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2
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153.96530175 2 11.49466541
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14.93675657 2 5.01031394
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2
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97.21725690 2 11.45126730
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10.81704018 2 4.76798446
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Ti GEN 10 2
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4
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12.00000000 1 18.41366202
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220.96394426 3 15.92292414
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-94.29025824 2 13.65000623
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0.09791142 2 5.09555210
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2
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173.94657235 2 12.70580613
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18.83768333 2 6.11178551
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2
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111.45672882 2 12.64091929
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11.17702682 2 5.35437415
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V GEN 10 2
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4
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13.00000000 1 20.32168914
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264.18195885 3 19.59698040
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-115.29293208 2 17.33147348
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-0.66288726 2 5.12320657
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2
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195.56713891 2 15.12502150
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22.88642834 2 6.29898914
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2
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126.42119500 2 15.93855113
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16.03597127 2 5.74006266
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Cr GEN 10 2
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4
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14.00000000 1 18.28091074
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255.93275041 3 17.09800655
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-132.01826317 2 16.72267276
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-0.77388761 2 5.02865105
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2
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219.48146209 2 16.90078760
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28.07933176 2 7.33662150
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2
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139.98396871 2 17.31974516
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19.54835786 2 6.92409757
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Mn GEN 10 2
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4
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15.00000000 1 21.91937433
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328.79061500 3 21.35527127
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-162.05172805 2 21.27162653
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-1.82694272 2 7.93913962
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2
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244.66870492 2 18.92044965
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33.54162717 2 8.32764757
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2
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162.35033685 2 20.17347020
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24.17956695 2 7.80047874
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Fe GEN 10 2
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4
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16.00000000 1 23.22091713
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371.53467417 3 23.54714679
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-181.22603445 2 23.47256344
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-2.37305236 2 9.85238815
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2
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277.50032547 2 22.21062697
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46.20495585 2 9.51515800
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2
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194.99875056 2 24.57000871
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31.67945132 2 8.86648776
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Co GEN 10 2
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4
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17.00000000 1 25.00124115
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425.02109971 3 22.83490096
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-195.48211282 2 23.47468155
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-2.81572866 2 10.33794825
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2
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271.77708486 2 23.41427030
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54.26461121 2 10.76931694
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2
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201.53430745 2 25.47446316
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38.99231927 2 10.68404901
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Ni GEN 10 2
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4
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18.000 1 2.82630001015327e+01
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508.7340018275886 3 2.69360254587070e+01
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-2.20099999296390e+02 2 2.70860075292970e+01
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-2.13493270999809e+00 2 1.22130001295874e+01
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2
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3.21240002430625e+02 2 2.64320193944270e+01
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6.03470084610628e+01 2 1.17489696842121e+01
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2
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2.36539998999428e+02 2 2.94929998193907e+01
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4.43969887908906e+01 2 1.15569831458722e+01
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Cu GEN 10 2
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4
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19.00000000 1 31.53811263
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599.22413997 3 31.06925531
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-244.68915484 2 30.59035868
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-1.29349525 2 14.05141063
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2
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370.71371824 2 29.35562242
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66.27560813 2 12.77235919
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2
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271.66281028 2 33.51694543
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49.76265057 2 12.52471484
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Zn GEN 10 2
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4
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20.00000000 1 35.80797616
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716.15952323 3 34.53646083
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-204.68393323 2 28.62830178
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0.76026614 2 7.96239682
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2
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431.70804302 2 35.02141356
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95.87640437 2 14.63498691
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2
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313.57770563 2 42.22979234
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74.01270048 2 14.57429304
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Ga GEN 28 3
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4
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3.0 1 17.00473938158134
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51.01421814474402 3 14.99961796477555
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-39.00062591247301 2 11.99279249750992
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35.44659356093000 2 14.99282276192415
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2
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21.78930966695012 2 1.85781132082231
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-2.86685089713932 2 0.91950586478827
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2
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18.63985979160424 2 1.92030166263971
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-1.63369679761927 2 1.00895888918239
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2
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2.03523714898590 2 0.62750876923831
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-0.08532375682035 2 0.32619029984635
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Ge GEN 28 3
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4
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4.0 1 1.478962662442
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5.9158506497680 3 3.188905647765
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-12.033712959815 2 1.927438978253
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1.283543489065 2 1.545539235916
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2
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43.265429324814 2 2.894473589836
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-1.909339873965 2 1.550339816290
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2
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35.263014141211 2 2.986528872039
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0.963439928853 2 1.283381203893
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2
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2.339019442484 2 1.043001142249
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0.541380654081 2 0.554562729807
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As GEN 28 3
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4
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5.0 1 1.28593131534589
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6.429656576729450 3 9.93487432688877
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-15.01243900647766 2 1.89568153750512
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2.89881363078702 2 1.72825641453405
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2
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75.65519437230579 2 3.47938697518409
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-3.31145348709338 2 1.63747973017064
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2
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67.96186740640852 2 3.22936389274538
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-3.09455795155570 2 1.66636575135787
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2
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24.30473448724631 2 2.06816256325470
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0.93945624468575 2 1.54699940726544
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Se GEN 28 3
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4
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6.0 1 2.97705189898323
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17.862311393899380 3 7.01667360591764
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-20.00913150638712 2 3.96066255032528
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10.00573531473560 2 5.02826321004214
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2
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71.37928031464314 2 4.17536331935161
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0.42619859321245 2 2.14491059745542
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2
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50.94828961394475 2 4.28772186507645
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5.54288117697892 2 2.09538253707367
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2
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6.20469719059516 2 1.39403720595047
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0.53395702862692 2 1.69659923150419
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Br GEN 28 3
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4
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7.00000000000000 1 3.665770450000000
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25.6603931500000 3 5.293022720000000
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13.0402619252684 2 3.176376149835153
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-21.908838668870 2 2.897543523376016
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2
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85.8843473075379 2 4.971806723636273
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4.62125463404037 2 2.042687217782981
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2
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55.3617154916148 2 4.711839367430644
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11.0314096124871 2 2.384292508891309
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2
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26.4104098578207 2 3.412863477885576
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5.46873883641966 2 1.530284946887900
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Kr GEN 28 3
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4
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8.0 1 10.79423805030976
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86.353904402478080 3 13.32338941541937
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-11.11453291523170 2 9.292050205053670
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10.22951903851239 2 20.14895793077237
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2
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92.88955174083402 2 5.49072858263344
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12.92947788650997 2 3.86301190150576
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2
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43.09952401633328 2 4.03857692489950
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9.50975957670500 2 3.30678898758958
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2
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17.80494496367218 2 4.21348003421066
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4.58911494794530 2 1.54989721316990
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