mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 23:22:24 +02:00
184 lines
3.2 KiB
Plaintext
184 lines
3.2 KiB
Plaintext
H GEN 0 1
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3
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-10.851924053 2 21.7769665504
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1.0 1 21.2435950826
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21.2435950826 3 21.2435950826
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1
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0.0 2 1.0
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C GEN 2 1
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3
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4.0 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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Cl GEN 10 2
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3
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7.0 1 22.71655173
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159.01586213 3 78.57185685
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-15.6531065 2 7.47352436
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2
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6.50888648 2 17.23708573
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46.763467 2 4.31148447
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2
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2.9946477 2 11.38275704
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28.0170341 2 3.83218762
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Co GEN 10 2
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4
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17.0 1 24.7400138129
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420.580234819 3 23.5426031368
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-194.630579018 2 24.0406241364
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-2.94301943013 2 10.237411369
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2
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270.86974114 2 23.0205711168
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54.1910212498 2 10.9219568474
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2
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200.63032558 2 25.3244045243
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38.9480947892 2 10.6533915029
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Cr GEN 10 2
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4
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14.0 1 18.2809107439
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255.932750414 3 17.0980065531
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-132.018263171 2 16.7226727605
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-0.773887613451 2 5.02865105891
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2
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219.481462096 2 16.9007876081
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28.079331766 2 7.33662150761
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2
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139.983968717 2 17.3197451654
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19.5483578632 2 6.92409757503
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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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Fe GEN 10 2
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4
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16.0 1 23.2209171361
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371.534674178 3 23.5471467972
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-181.226034452 2 23.4725634461
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-2.3730523614 2 9.85238815041
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2
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277.500325475 2 22.2106269743
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46.2049558527 2 9.51515800919
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2
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194.998750566 2 24.5700087185
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31.6794513291 2 8.86648776669
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Mn GEN 10 2
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4
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15.0 1 21.9061889166
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328.592833748 3 21.3460106503
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-162.049880237 2 21.2709151562
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-1.85679609726 2 7.90771171833
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2
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244.669998154 2 18.9263045646
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33.5399867643 2 8.31114792811
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2
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162.350195446 2 20.162449313
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24.1593874179 2 7.79269955633
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Ni GEN 10 2
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4
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18.0 1 37.839331506
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681.107967108 3 23.875701156
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-173.162219465 2 19.8803935987
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0.34274858261 2 3.56565870195
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2
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91.6513902571 2 13.545098213
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331.659352198 2 27.7907700999
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2
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7.5147228016 2 6.46792786898
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265.586894944 2 23.6921476759
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O GEN 2 1
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3
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6.0 1 12.30997
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73.85984 3 14.76962
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-47.876 2 13.71419
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1
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85.86406 2 13.65512
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S GEN 2 1
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3
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14.00000000 1 17.46806994
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244.55297916 3 16.40396851
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-128.37752591 2 16.71429998
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2
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30.00006536 2 54.87912854
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125.50010056 2 31.32968867
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Sc GEN 10 2
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4
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11.0 1 16.0484863686
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176.533350054 3 14.07764439
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-83.673420518 2 11.993486653
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0.331064789149 2 3.75115298216
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2
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153.959870288 2 11.4712713921
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14.9643185607 2 5.00756742752
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2
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97.2094454291 2 11.4449481137
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10.8162163087 2 4.78509457131
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Ti GEN 10 2
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4
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12.0 1 18.4136620219
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220.963944263 3 15.9229241432
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-94.2902582468 2 13.6500062314
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0.0979114248227 2 5.0955521057
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2
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173.946572359 2 12.7058061392
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18.8376833381 2 6.11178551988
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2
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111.45672882 2 12.6409192965
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11.1770268269 2 5.35437415684
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V GEN 10 2
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4
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13.0 1 20.3216891426
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264.181958854 3 19.5969804012
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-115.292932083 2 17.3314734817
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-0.662887260057 2 5.12320657929
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2
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195.567138911 2 15.1250215054
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22.8864283476 2 6.2989891447
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2
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126.421195008 2 15.9385511327
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16.0359712766 2 5.74006266866
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Zn GEN 10 2
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4
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20.0 1 35.8079761618
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716.159523235 3 34.536460837
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-204.683933235 2 28.6283017827
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0.760266144617 2 7.9623968256
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2
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95.8764043739 2 14.6349869153
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431.708043027 2 35.0214135667
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2
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74.0127004894 2 14.5742930415
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313.577705639 2 42.2297923499
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Cu GEN 10 2
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4
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19.0 1 31.5381126304
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599.224139977 3 31.0692553147
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-244.689154841 2 30.5903586806
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-1.2934952584 2 14.0514106386
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2
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66.2756081341 2 12.7723591969
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370.71371825 2 29.355622426
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2
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49.7626505709 2 12.5247148487
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271.662810283 2 33.5169454376
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