****************************************************************************************************
     Results at          0 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
      -326.895704  -326.486886
      -326.829601  -326.445985
      -326.800488  -326.421578
      -326.767347  -326.392967
      -326.729798  -326.359603
      -326.689357  -326.323755
      -326.685260  -326.320145
      -326.681540  -326.316873
      -326.678294  -326.313992
      -326.675503  -326.311477
      -326.673177  -326.309392
      -326.671342  -326.307658
      -326.669978  -326.306318
      -326.669110  -326.305375
      -326.715495  -326.314622
      -326.674760  -326.265609
      -326.637688  -326.223748
      -326.611377  -326.195334
      -326.591580  -326.176542
      -326.574402  -326.162702
      -326.566893  -326.161318
      -326.591375  -326.190256
      -326.621510  -326.224530
      -326.631392  -326.243167
      -326.618753  -326.244089
      -326.590612  -326.234595
      -326.556905  -326.221995
      -326.526868  -326.212991
      -326.511456  -326.214295
      -326.512769  -326.225384
      -326.550256  -326.263473
      -326.549797  -326.262731
      -326.538053  -326.251610
      -326.528377  -326.240162
      -326.527021  -326.234018
      -326.582507  -326.245942
      -326.422825  -326.280271
      -326.383557  -326.265448
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      -326.326397  -326.238436
      -326.337362  -326.242775
      -326.487939  -326.291363
      -326.500091  -326.262248
      -326.485486  -326.214434
      -326.459021  -326.164468
      -326.432101  -326.119389
      -326.429164  -326.120241
      -326.428930  -326.137147
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      -326.422108  -326.190061
      -326.403225  -326.204775
      -326.370018  -326.198899
      -326.329459  -326.176218
      -326.286275  -326.142536
      -326.253796  -326.115882
      -326.246942  -326.111923
      -326.268120  -326.131865
      -326.296658  -326.155252
      -326.311625  -326.161514
      -326.309285  -326.146188
      -326.298495  -326.091249
      -326.323411  -326.114327
      -326.477995  -326.268921
      -326.508256  -326.287768
      -326.534242  -326.304296
      -326.500516  -326.294462
      -326.524569  -326.364945
      -326.507402  -326.359188
      -326.472610  -326.333708
      -326.445141  -326.310923
      -326.442047  -326.306810
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      -326.474939  -326.314113
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      -326.487555  -326.309726
      -326.509827  -326.326002
      -326.521371  -326.333835
      -326.507876  -326.317989
      -326.469064  -326.279303
      -326.431413  -326.241278
      -326.408115  -326.221236
      -326.409598  -326.229073
      -326.427974  -326.255962
      -326.439325  -326.277014
      -326.425614  -326.274302
      -326.393243  -326.253876
      -326.357730  -326.233755
      -326.344188  -326.231265
      -326.349758  -326.239324
      -326.372562  -326.256909
      -326.403614  -326.276146
      -326.428368  -326.283244
      -326.445114  -326.274594
      -326.476391  -326.272379
      -326.536543  -326.295496
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      -326.644850  -326.367431
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      -326.596944  -326.356444
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      -326.505477  -326.301246
      -326.489095  -326.284538
      -326.509186  -326.289704
      -326.546343  -326.306418
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      -326.587031  -326.332480
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      -326.593460  -326.374786
      -326.632747  -326.424551
      -326.691795  -326.475443
      -326.688628  -326.460433
      -326.640612  -326.408702
      -326.581127  -326.357414
      -326.542969  -326.333389
      -326.548840  -326.347331
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      -326.642769  -326.431379
      -326.679311  -326.466590
      -326.675636  -326.470468
      -326.568650  -326.355481
      -326.495818  -326.286101
      -326.464574  -326.260367
      -326.478198  -326.274075
      -326.511209  -326.299081
      -326.551176  -326.327343
      -326.587049  -326.358046
      -326.618008  -326.413295
      -326.599102  -326.403594
      -326.580360  -326.384921
      -326.567224  -326.327168
      -326.524117  -326.284826
      -326.492918  -326.257738
      -326.482865  -326.254092
      -326.600433  -326.387670
      -326.528581  -326.313736
      -326.476403  -326.259224
      -326.468606  -326.250783
      -326.498890  -326.282048
      -326.546971  -326.329614
      -326.513656  -326.282958
      -326.511133  -326.274433
      -326.537681  -326.295535
      -326.576990  -326.332372
      -326.473870  -326.239800
      -326.562063  -326.332677
      -326.524421  -326.290849
      -326.496166  -326.258078
      -326.496028  -326.257282
      -326.517033  -326.283064
      -326.480112  -326.266490
      -326.614743  -326.365659
      -326.587044  -326.334660
      -326.585034  -326.334239
      -326.603585  -326.359709
      -326.412272  -326.174613
      -326.467753  -326.230120
      -326.490593  -326.253392
      -326.475634  -326.238560
      -326.434060  -326.196603
      -326.359608  -326.109335
      -326.267617  -326.057758
      -326.297495  -326.063440
      -326.393639  -326.157371
      -326.364730  -326.138942
      -326.371899  -326.155819
      -326.309688  -326.085598
      -326.290496  -326.062404
      -326.245754  -326.021996
      -326.257306  -326.026977
      -326.317406  -326.074916
      -326.260279  -326.021813
      -326.214927  -325.978538
      -326.200739  -325.963946
      -326.230640  -325.995991
      -326.313811  -326.097423
      -326.320810  -326.098881
      -326.283881  -326.066069
      -326.213864  -326.010605
      -326.159038  -325.970878
      -326.334928  -326.114145
      -326.336827  -326.110912
      -326.162324  -325.940513
      -326.015168  -325.791602
      -326.000743  -325.780184
      -325.973265  -325.759923
      -325.921147  -325.704712
      -325.899540  -325.683004
      -325.916348  -325.664764
      -325.800566  -325.550945
      -325.707421  -325.463085
      -325.709070  -325.464962
      -325.824711  -325.575150
      -326.081129  -325.844021
      -326.014572  -325.778617
      -326.009071  -325.769537
      -326.076173  -325.833178
      -326.173210  -325.934230
      -325.605650  -325.405059
      -325.700592  -325.480074
      -325.853309  -325.613611
      -325.821077  -325.615009
      -325.850644  -325.647238
      -325.928157  -325.682946
      -325.926330  -325.696046
      -326.148268  -325.923657
      -326.123024  -325.903630
      -326.110410  -325.899802
      -326.097184  -325.895600
      -326.066387  -325.808638
      -326.037795  -325.781420
      -325.662527  -325.447785
      -325.642010  -325.432365
      -325.662540  -325.458171
      -325.708574  -325.504584
      -325.540351  -325.391846
      -325.534212  -325.380667
      -325.544403  -325.376583
      -325.426684  -325.282848
      -325.409064  -325.249277
      -325.490949  -325.317215
      -325.779833  -325.537740
      -325.605282  -325.393692
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      -325.368913  -325.222117
      -325.596703  -325.438630
      -325.565822  -325.400384
      -325.426424  -325.259551
      -325.291439  -325.116774
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      -325.613583  -325.444094
      -325.566591  -325.404692
      -325.487277  -325.331970
      -325.433191  -325.281008
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      -325.450968  -325.235727
      -325.456941  -325.268650
      -325.717105  -325.549932
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      -325.839963  -325.583221
      -325.772364  -325.504660
      -325.703749  -325.479172
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      -325.314299  -325.066318
      -325.262022  -325.006407
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      -318.174710  -322.255866
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====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
         0.005088    -0.002220
        -0.004710     0.005344
         0.003733     0.138030
        -0.005089     0.008142
        -0.000067    -0.003254
         0.009182     0.143351
        -0.007400     0.003159
         0.002927    -0.000775
         0.012733     0.146893
        -0.001294     0.001185
         0.005821    -0.006171
        -0.006465    -0.140664
        -0.000225    -0.002828
        -0.005370     0.006316
         0.006259     0.140301
         0.008989    -0.001450
        -0.002877     0.000565
        -0.012097    -0.146675
         0.006319    -0.006551
        -0.001063     0.002413
        -0.008661    -0.143113
        -0.004490     0.000825
         0.006783    -0.005383
        -0.002490    -0.137687
         0.000217    -0.000747
         0.000407     0.000806
        -0.000103    -0.000095
         0.000444    -0.000803
        -0.000107     0.000269
        -0.000434    -0.000472
         0.000473    -0.000528
        -0.000220     0.000063
        -0.000598    -0.000467
         0.000106    -0.000932
         0.000319     0.000712
        -0.000382    -0.000311
         0.000094    -0.001045
        -0.000105     0.000401
         0.000022     0.000084
         0.000151    -0.001019
        -0.000251     0.000223
        -0.000145     0.000063
         0.000226    -0.000873
        -0.000360    -0.000008
        -0.000076     0.000090
         0.000362    -0.000763
         0.000062     0.000536
        -0.000163    -0.000123
         0.004109     0.019095
        -0.002664     0.001668
         0.000566    -0.284470
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        -0.001208     0.002261
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        -0.002639    -0.018701
        -0.004325     0.286132
         0.001035    -0.026145
        -0.000267     0.061509
         0.003372    -0.035960
         0.001931    -0.063880
        -0.001642     0.026164
        -0.002036     0.036756
        -0.001279    -0.004998
        -0.000907    -0.016194
        -0.011054     0.280543
         0.000542    -0.026558
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        -0.001478    -0.063989
         0.002265     0.030159
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        -0.003716    -0.019421
         0.000971    -0.002360
        -0.002869     0.285153
         0.000855     0.028835
         0.001613    -0.060373
        -0.002263     0.036679
         0.002174     0.062921
        -0.002370    -0.030412
        -0.000400    -0.040287
         0.128160     0.111999
        -0.153552    -0.130749
        -0.070972     0.056522
        -0.062035    -0.045131
         0.105609     0.097832
        -0.070748     0.054208
         0.050626     0.055363
         0.109412     0.093299
         0.054875     0.180936
         0.076476     0.070012
        -0.022456    -0.034677
         0.018205    -0.106027
         0.148317     0.147066
        -0.025329    -0.016272
         0.018026     0.141956
        -0.021109    -0.018779
         0.055822     0.058990
         0.069428    -0.056822
        -0.047735    -0.057552
         0.136676     0.132266
        -0.039242    -0.168769
         0.105694     0.112804
        -0.016850    -0.030992
        -0.047579    -0.181025
         0.024305     0.032955
         0.129224     0.115093
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        -0.107486    -0.110761
         0.170599     0.163267
        -0.114329    -0.109937
        -0.196152    -0.191083
        -0.008171    -0.001928
        -0.470371    -0.472124
         0.051749     0.042036
        -0.188892    -0.181697
        -0.211552    -0.199882
         0.106157     0.098388
        -0.210180    -0.198464
         0.099476     0.123587
        -0.033682    -0.063881
        -0.027035    -0.013468
         0.093752     0.101422
        -0.160835    -0.169347
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         0.089636     0.102788
        -0.019738    -0.020594
        -0.139997    -0.142655
         0.009662     0.011126
         0.080375     0.100168
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        -0.015951    -0.248830
        -0.024320    -0.044505
        -0.022978    -0.116805
         0.113900     0.137642
         0.022141     0.117665
        -0.005936     0.028175
         0.022087    -0.009811
         0.085837     0.097219
        -0.106004    -0.090691
         0.407262     0.055022
        -0.121516    -0.089736
        -0.051643     0.056388
         0.092416     0.051795
         0.062695    -0.046516
        -0.069171    -0.096002
         0.040915     0.070711
         0.136026     0.148533
        -0.027800    -0.018232
         0.220210    -0.024890
        -0.069112    -0.048922
        -0.058009     0.049022
         0.029276     0.003093
         0.042798    -0.075837
         0.021833    -0.012136
         0.332505     0.359559
        -0.238917    -0.209014
         0.111454     0.106057
        -0.057780    -0.282762
        -0.069491    -0.089187
        -0.049438    -0.143913
         0.051650     0.085261
        -0.034985     0.092428
         0.060985     0.085862
         0.024019    -0.001870
         0.081991     0.060288
        -0.099015    -0.093182
        -0.042114     0.207302
         0.048319     0.081237
         0.194032     0.130790
        -0.157081    -0.124360
        -0.117864    -0.076991
        -0.013447    -0.034302
        -0.048564    -0.085444
        -0.002650    -0.010955
        -0.071187    -0.080887
        -0.183273     0.154247
         0.012205    -0.015377
         0.086384     0.124084
         0.003609    -0.035563
        -0.246570    -0.270228
        -0.049107    -0.023635
        -0.127717    -0.094453
         0.007591    -0.006566
         0.016184     0.000018
         0.093891     0.336691
         0.051380     0.026594
         0.175226     0.216068
        -0.091715    -0.143312
         0.004676    -0.038240
        -0.057633    -0.029229
        -0.194563    -0.161412
         0.130297     0.114025
         0.053841     0.050092
        -0.002832     0.212066
         0.032079     0.057928
         0.092113     0.034441
        -0.071779    -0.029458
         0.100742     0.132495
         0.017841    -0.009935
         0.084309     0.047024
         0.163128     0.134594
        -0.186687    -0.155001
        -0.095320     0.031282
        -0.073076    -0.053991
         0.144191     0.132919
        -0.082347     0.039093
         0.050927     0.056957
         0.134490     0.109482
         0.069591     0.190260
         0.082247     0.075426
        -0.008319    -0.029758
         0.041900    -0.088223
         0.196773     0.193696
        -0.059489    -0.043057
         0.024829     0.149154
        -0.018906    -0.017308
         0.069027     0.073074
         0.082070    -0.038843
        -0.073069    -0.080053
         0.158746     0.157687
        -0.056808    -0.179122
         0.132705     0.142939
        -0.025932    -0.042006
        -0.060815    -0.193605
         0.045561     0.054987
         0.141631     0.122728
         0.046801     0.045690
        -0.154036    -0.153573
         0.215789     0.204630
        -0.116321    -0.112009
        -0.247816    -0.239281
        -0.023423    -0.014132
        -0.546966    -0.543952
         0.046751     0.036669
        -0.250849    -0.239884
        -0.251933    -0.233138
         0.130378     0.117723
        -0.238807    -0.225409
         0.135754     0.160635
        -0.040965    -0.077228
        -0.052125    -0.030880
         0.127405     0.134160
        -0.222294    -0.227903
        -0.073058    -0.052843
         0.107689     0.124280
        -0.037171    -0.035614
        -0.180668    -0.180539
         0.002970     0.006292
         0.090965     0.113394
         0.017393     0.016509
        -0.010024    -0.241183
        -0.029972    -0.048490
        -0.004708    -0.106169
         0.137012     0.161482
         0.048371     0.140192
        -0.008001     0.027992
         0.031592     0.003810
         0.079766     0.096858
        -0.119207    -0.106199
         0.477322     0.112847
        -0.143187    -0.112473
        -0.059483     0.053746
         0.121964     0.081481
         0.074663    -0.033242
        -0.070665    -0.096920
         0.037073     0.065969
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         0.301672     0.308553
         0.589865     0.832593
         0.836179     0.769882
        -0.473162    -0.211359
         0.890958     1.041781
        -0.314422    -0.316955
         1.330127     1.493625
        -0.492475    -0.373820
         0.830825     0.918693
        -1.413368    -1.539296
        -0.286886    -0.427990
         0.611609     0.699662
         0.725203     0.337758
        -0.622596    -0.623533
         0.392530     0.266985
        -0.104030    -0.196051
         0.426878     0.391979
         0.017775     0.017404
         0.474318     0.276168
         0.427331     0.127136
        -0.390032    -0.327577
        -0.788438    -0.360102
         0.493344     0.459977
        -0.096748     0.097924
         0.151178     0.205957
        -0.367765    -0.351205
        -1.427030    -1.896215
         0.036145    -0.148736
         2.624528     2.696359
         0.729692     0.731672
        -0.345390    -0.536001
         0.136778     0.165584
         1.333047     1.486871
        -0.521820    -0.576422
        -1.070352    -1.108894
        -0.477962    -0.420266
         1.184113     1.073189
        -0.242773    -0.397617
        -0.211408    -0.206450
        -1.108577    -0.886048
         0.510774     0.484824
        -0.342973    -0.391838
        -0.159479    -0.197093
        -0.062281    -0.092295
         0.163566    -0.133136
         0.421505     0.511876
         0.263468     0.955894
         0.324809     0.401329
        -0.984567    -1.056605
         0.892748     1.059863
        -0.724168    -0.636584
         0.010572     0.079728
         0.339747     0.443097
        -0.601524    -0.469992
         0.260163     0.190631
        -0.100271     0.194697
         0.346881     0.340480
        -0.795343    -0.876261
        -0.463551    -0.346616
         0.431503     0.309432
====================================================================================================
     Stress (kbar)
----------------------------------------------------------------------------------------------------
         4.067309    -2.499666
         0.118643     1.078932
        -0.233344     1.689303
         4.122677    -2.496109
         0.218267     2.094939
         4.428034     3.948227
        -8.375248   -10.068504
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         0.854541     2.726656
        -4.584653    -7.101776
        -0.927021     0.256670
       -15.500883   -12.331010
        -9.621123   -11.294155
        -0.390978     0.380859
         0.803024     2.946891
        -6.607934    -7.921097
        -0.931070    -0.140728
       -16.264096   -14.555672
       -10.959416   -12.599656
        -0.331922     0.484934
         1.042698     3.187185
        -7.382044    -8.708680
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       -18.191514   -16.599271
       -11.952454   -13.734272
        -0.225578     0.651064
         1.265560     3.412687
        -7.686200    -9.363576
        -1.654015    -0.990373
       -19.776909   -18.521103
       -13.195052   -15.063648
        -0.051989     0.899930
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        -8.268647   -10.291881
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       -12.959985   -15.203596
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       -25.022679   -21.180592
       -14.632697   -18.802898
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       -13.060259   -17.955770
         0.386199     0.839070
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       -10.708983   -16.431527
         0.034309     0.356312
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        -1.990018    -9.240975
        -5.886609    -4.142941
       -16.485332   -12.309939
        -7.890128   -14.222709
        -0.423439    -0.248665
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       -13.242125    -9.026389
        -6.677847   -12.493997
        -0.645299    -0.610252
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         1.495106    -5.694213
        -6.077661    -4.285009
       -11.666744    -7.044796
        -3.211527    -9.759993
        -1.052546    -1.067300
         6.415025     8.219037
         4.668243    -3.295001
        -6.219203    -4.152787
       -10.291819    -5.983471
        -0.384246    -6.743678
        -1.453161    -1.560141
         6.490229     8.237873
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        -5.989157    -3.780112
       -12.045375    -7.610003
         1.818274    -3.710084
        -1.980658    -2.115829
         6.446007     8.253788
         7.470383     1.794872
        -5.702051    -3.451768
       -16.130905   -10.630148
         4.273496    -0.714468
        -2.516291    -2.636149
         6.711385     8.644819
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        -5.368441    -3.388869
       -19.126937   -13.762022
         6.378816     2.359571
        -3.133012    -3.224553
         7.125319     9.214219
         7.786337     5.548342
        -5.041649    -3.445588
       -20.715188   -16.291119
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        -3.623078    -3.567966
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        10.097051     8.874765
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         8.321087     7.821500
        -4.961009    -4.297715
       -20.141322   -20.683748
        10.172112     8.812116
        -2.723453    -2.135982
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         8.230806     7.956663
        -5.150005    -4.467878
       -19.204748   -20.295263
         7.586430     7.108741
        -0.982152    -0.775889
         6.035142     7.234410
         7.638999     7.970427
        -5.464493    -4.159728
       -15.991242   -17.786107
         7.285698     6.126800
        -0.206050    -0.206234
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         9.474313     8.285232
        -5.521656    -3.875130
       -13.093314   -15.650082
         6.365014     5.423715
         0.571491     0.344740
         5.338416     5.951135
        10.833863     8.648567
        -5.504977    -3.548512
       -10.773304   -12.961379
         6.261122     5.454127
         1.202733     0.794055
         4.764130     5.385456
        12.323442     9.284033
        -5.299583    -3.197816
        -7.551792    -9.539615
         8.069844     6.159996
         1.311226     1.091744
         4.289728     4.784856
        13.444607    10.024202
        -4.865262    -2.758380
        -4.295165    -5.954820
        22.182380    17.038979
        -1.315060     0.005037
        -0.050181     0.558657
        14.912226    12.360000
        -4.013545    -1.636637
         3.375240     5.570150
         7.799776     5.907614
        -3.469246    -1.094964
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        -1.693411    -2.113337
         1.123784     2.920363
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         7.220795     4.443735
        -3.512416    -0.976866
        -3.953581    -2.836321
        -3.050641    -3.510319
         2.328003     3.968495
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         5.714542     2.814396
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         3.161833     4.864605
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         4.145652     4.296914
         0.663510    -1.224394
        -6.044904    -6.065516
         8.179283     6.789360
         3.314713    -1.267987
       -10.106483    -9.176135
         5.163467     5.223878
         1.294838    -0.662322
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         8.621719     6.774757
         5.569811     1.930123
       -11.070425   -10.356895
         5.890961     5.996861
         1.722116    -0.108035
        -6.189887    -6.300901
         8.856585     6.770371
         7.761690     5.328340
       -11.679331   -11.315133
         6.451330     6.675900
         2.088590     0.375079
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         9.137784     6.746829
        10.055688     8.428525
       -12.955733   -12.647830
         6.918274     7.436468
         2.473529     1.193034
        -7.064078    -6.223977
         9.437013     6.802895
        11.661960    10.857286
       -13.765209   -13.092374
         7.031899     7.786635
         2.642678     1.777776
        -7.105357    -5.711756
         9.495041     6.952489
        10.787189    10.502064
       -14.193078   -13.342143
         7.215748     8.121895
         2.926378     2.445558
        -7.312033    -5.465862
         9.539323     7.252957
         9.241514     8.696011
       -14.248100   -12.934988
         7.507715     8.611656
         3.195762     3.089448
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         9.591916     7.674171
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       -13.207902   -11.955977
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         3.435921     3.540266
        -8.744726    -6.411648
         9.645554     8.083571
         5.481137     3.670785
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         3.482386     3.638595
       -10.452402    -7.676604
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         3.563453     1.266538
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        -2.698655    -4.790879
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        11.009619    13.011954
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       -25.922178   -26.315353
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         0.570420    -1.568513
       -22.598053   -19.571585
        11.272926    12.932908
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       -24.053465   -25.055521
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         3.721806     4.196539
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