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NCSU ECP and Basis set (#41)
* 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
This commit is contained in:
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1d33bd119b
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@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
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vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
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wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
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aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
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# ; vim::nowrap
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data/basis/aug-cc-pv5z_ecp_ncsu
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data/basis/aug-cc-pv5z_ecp_ncsu
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data/basis/aug-cc-pvdz_ecp_ncsu
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data/basis/aug-cc-pvdz_ecp_ncsu
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data/basis/aug-cc-pvqz_ecp_ncsu
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data/basis/aug-cc-pvqz_ecp_ncsu
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data/basis/aug-cc-pvtz_ecp_ncsu
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data/basis/aug-cc-pvtz_ecp_ncsu
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data/basis/cc-pv5z_ecp_ncsu
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data/basis/cc-pv5z_ecp_ncsu
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data/basis/cc-pvdz_ecp_ncsu
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data/basis/cc-pvdz_ecp_ncsu
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data/basis/cc-pvqz_ecp_ncsu
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data/basis/cc-pvqz_ecp_ncsu
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data/basis/cc-pvtz_ecp_ncsu
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data/basis/cc-pvtz_ecp_ncsu
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data/pseudo/ncsu
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data/pseudo/ncsu
@ -1,56 +1,46 @@
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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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1.00000000000000 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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0.0 2 1.0
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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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4.0 1 14.43502
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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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Cl GEN 10 2
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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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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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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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@ -60,124 +50,214 @@ F GEN 2 1
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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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Na GEN 10 2
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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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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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14.00000000 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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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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30.00006536 2 54.87912854
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125.50010056 2 31.32968867
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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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11.0 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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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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153.959870288 2 11.4712713921
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14.9643185607 2 5.00756742752
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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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97.2094454291 2 11.4449481137
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10.8162163087 2 4.78509457131
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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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12.0 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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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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173.946572359 2 12.7058061392
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18.8376833381 2 6.11178551988
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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 12.6409192965
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11.1770268269 2 5.35437415684
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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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13.0 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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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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195.567138911 2 15.1250215054
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22.8864283476 2 6.2989891447
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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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126.421195008 2 15.9385511327
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16.0359712766 2 5.74006266866
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126.42119500 2 15.93855113
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16.03597127 2 5.74006266
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Zn GEN 10 2
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Cr 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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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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95.8764043739 2 14.6349869153
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431.708043027 2 35.0214135667
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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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74.0127004894 2 14.5742930415
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313.577705639 2 42.2297923499
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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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19.0 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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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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66.2756081341 2 12.7723591969
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370.71371825 2 29.355622426
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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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49.7626505709 2 12.5247148487
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271.662810283 2 33.5169454376
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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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