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452bd1142f
* Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set
264 lines
4.7 KiB
Plaintext
264 lines
4.7 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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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 11.3954401213
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79.7680808491 3 10.49201883
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-49.4990068225 2 10.2868054098
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1
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51.3934743997 2 11.3903478843
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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 2 1
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3
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11.000000 1 11.062056
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121.682619 3 12.369778
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-82.624567 2 11.965444
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2
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25.157259 2 81.815564
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113.067525 2 24.522883
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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 2 1
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3
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13.000000 1 15.073300
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195.952906 3 18.113176
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-117.611086 2 17.371539
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2
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25.197230 2 101.982019
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189.426261 2 37.485881
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S GEN 2 1
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3
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14.000000 1 17.977612
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251.686565 3 20.435964
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-135.538891 2 19.796579
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2
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25.243283 2 111.936344
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227.060768 2 43.941844
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Cl GEN 2 1
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3
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15.000000 1 22.196266
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332.943994 3 26.145117
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-161.999982 2 25.015118
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2
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26.837357 2 124.640433
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277.296696 2 52.205433
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Ar GEN 2 1
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3
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16.000000 1 23.431337
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374.901386 3 26.735872
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-178.039517 2 26.003325
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2
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25.069215 2 135.620522
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332.151842 2 60.471053
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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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