****************************************************************************************************
     Results at          0 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
      -335.501027  -335.241671
      -335.229559  -334.994519
      -335.162748  -334.930720
      -335.097934  -334.868054
      -335.035891  -334.807340
      -334.981600  -334.753847
      -334.976870  -334.749226
      -334.973307  -334.745704
      -334.970890  -334.743321
      -334.969665  -334.742081
      -334.969411  -334.741756
      -334.970342  -334.742595
      -334.972547  -334.744650
      -334.975795  -334.747679
      -334.980110  -334.751719
      -335.089339  -334.863147
      -335.074705  -334.857709
      -335.052561  -334.846554
      -335.036098  -334.840551
      -335.040863  -334.852671
      -335.067510  -334.880485
      -335.106168  -334.914980
      -335.141089  -334.942830
      -335.142905  -334.938653
      -335.112660  -334.903641
      -335.079889  -334.869928
      -335.068905  -334.862503
      -335.093891  -334.889979
      -335.143787  -334.940643
      -335.184728  -334.980761
      -335.187523  -334.984197
      -335.113222  -334.914302
      -335.047290  -334.847121
      -335.003083  -334.798487
      -334.990619  -334.779425
      -335.003711  -334.785738
      -335.027845  -334.804514
      -335.043232  -334.818209
      -335.053553  -334.832051
      -335.068307  -334.854793
      -335.089277  -334.883007
      -335.076373  -334.886183
      -335.030387  -334.846353
      -334.990850  -334.805018
      -334.969369  -334.774677
      -334.972060  -334.765795
      -335.066208  -334.872477
      -335.061945  -334.854007
      -335.083839  -334.826992
      -335.088474  -334.827456
      -334.985980  -334.732574
      -335.021592  -334.760664
      -335.027037  -334.763015
      -335.002301  -334.738845
      -334.961284  -334.701663
      -334.923501  -334.668928
      -334.899440  -334.651671
      -334.941283  -334.733943
      -334.910724  -334.708106
      -334.868193  -334.673078
      -334.839232  -334.653409
      -334.843932  -334.666297
      -334.930073  -334.728243
      -334.955377  -334.750911
      -334.985578  -334.777601
      -335.015535  -334.806616
      -334.997608  -334.762374
      -334.971604  -334.737955
      -334.958579  -334.729859
      -334.953899  -334.731236
      -334.946748  -334.729260
      -334.866682  -334.663365
      -334.931587  -334.720031
      -334.982144  -334.765355
      -334.984965  -334.768525
      -334.799998  -334.577182
      -334.711338  -334.576255
      -334.713047  -334.587497
      -334.882813  -334.650728
      -334.844157  -334.608379
      -334.810534  -334.573252
      -334.801705  -334.562130
      -334.834938  -334.591123
      -334.641468  -334.446097
      -334.669067  -334.467141
      -334.689475  -334.479454
      -334.713787  -334.497618
      -334.835455  -334.619762
      -334.780710  -334.568583
      -334.757013  -334.582903
      -334.745372  -334.563587
      -334.594773  -334.402744
      -334.542552  -334.340694
      -334.397419  -334.228655
      -334.396165  -334.217629
      -334.477708  -334.285454
      -334.502969  -334.327541
      -334.538687  -334.352407
      -334.559946  -334.329518
      -334.480661  -334.256757
      -334.559950  -334.268693
      -334.567764  -334.269381
      -334.502658  -334.285913
      -334.472952  -334.256176
      -334.494546  -334.259489
      -334.508355  -334.269299
      -334.523895  -334.284497
      -334.375633  -334.150324
      -334.404005  -334.193394
      -334.637200  -334.437226
      -334.535655  -334.352068
      -334.429465  -334.264090
      -334.373020  -334.219935
      -334.370368  -334.219170
      -334.384675  -334.227301
      -334.387942  -334.219977
      -334.321176  -334.129718
      -334.375095  -334.163666
      -334.301770  -334.082273
      -334.290558  -334.062040
      -334.386862  -334.154992
      -334.484286  -334.289448
      -334.438918  -334.255164
      -334.405325  -334.222658
      -334.456482  -334.261148
      -334.454148  -334.253312
      -334.439975  -334.227293
      -334.419299  -334.194529
      -334.397961  -334.164831
      -334.396238  -334.159410
      -334.406873  -334.169994
      -334.172759  -333.994782
      -334.144539  -333.970971
      -334.156309  -333.973242
      -334.242622  -334.064941
      -334.240443  -334.055127
      -334.276905  -334.080580
      -334.308591  -334.104414
      -334.327116  -334.117878
      -334.264501  -334.076354
      -334.172796  -333.994854
      -333.901271  -333.726141
      -333.933138  -333.751849
      -334.159223  -333.892324
      -333.841127  -333.634586
      -334.020591  -333.799627
      -333.976256  -333.778707
      -333.959084  -333.778574
      -333.946396  -333.773653
      -333.943304  -333.772841
      -334.280537  -334.080152
      -334.383577  -334.173757
      -334.337163  -334.141414
      -334.239770  -334.042399
      -334.114442  -333.912383
      -334.050877  -333.844466
      -334.073621  -333.846676
      -334.087597  -333.872629
      -334.294286  -334.097221
      -334.278403  -334.093202
      -334.229203  -334.037359
      -334.420519  -334.245363
      -334.332709  -334.161987
      -333.945787  -333.799982
      -333.766221  -333.565332
      -333.690273  -333.511472
      -333.698654  -333.541525
      -333.782813  -333.642728
      -334.027137  -333.859468
      -333.968216  -333.800009
      -333.949366  -333.774204
      -334.013281  -333.827262
      -334.101225  -333.898915
      -334.055879  -333.841711
      -334.054877  -333.830086
      -334.096337  -333.864706
      -333.860910  -333.721004
      -333.818969  -333.707082
      -333.829780  -333.725716
      -333.877545  -333.761514
      -333.864992  -333.606624
      -334.011613  -333.852785
      -333.923505  -333.755553
      -333.710591  -333.476461
      -333.705071  -333.515495
      -333.694798  -333.554564
      -333.624978  -333.516259
      -333.602843  -333.478857
      -333.624498  -333.484923
      -333.719608  -333.575652
      -333.575517  -333.417630
      -333.500329  -333.318513
      -333.652620  -333.483085
      -333.576435  -333.421738
      -333.486748  -333.269390
      -333.388867  -333.207401
      -333.967802  -333.754571
      -333.593180  -333.371935
      -333.460133  -333.210262
      -333.493054  -333.229781
      -333.631507  -333.357368
      -333.760198  -333.496447
      -333.549297  -333.335783
      -333.508236  -333.294029
      -333.568862  -333.348581
      -333.924649  -333.784000
      -333.771780  -333.644866
      -333.610871  -333.486320
      -333.534710  -333.371212
      -333.458406  -333.319823
      -333.930436  -333.671272
      -333.662822  -333.429196
      -333.476606  -333.269420
      -333.288824  -333.108377
      -333.194726  -333.028606
      -333.290920  -333.115410
      -333.201296  -333.180391
      -333.655124  -333.555040
      -333.665914  -333.554324
      -333.670955  -333.544790
      -333.474083  -333.291947
      -333.388692  -333.194794
      -333.403447  -333.302023
      -333.400000  -333.285660
      -333.432482  -333.308582
      -333.213361  -333.118878
      -332.759442  -332.783246
      -332.955605  -332.953427
      -333.355164  -333.152832
      -333.161166  -333.090351
      -332.991790  -332.933493
      -333.159231  -332.984951
      -333.173090  -332.994965
      -333.238535  -333.062923
      -333.308999  -333.146036
      -333.342269  -333.203940
      -332.810580  -332.774896
      -332.808804  -332.775896
      -333.014485  -332.913184
      -333.157885  -333.024303
      -332.932200  -332.862307
      -333.002290  -332.906386
      -333.182129  -333.046562
      -333.710452  -333.628326
      -333.539293  -333.480033
      -333.351220  -333.300703
      -333.187230  -333.124206
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      -333.232113  -333.153942
      -332.881522  -332.928355
      -332.879573  -332.911634
      -332.987270  -332.991543
      -333.108790  -332.981472
      -333.029429  -332.875716
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      -333.070416  -332.919724
      -333.082314  -333.105954
      -332.974284  -332.985793
      -332.996257  -332.967431
      -333.207803  -333.118015
      -333.465016  -333.311996
      -333.451516  -333.263423
      -333.246338  -333.063224
      -333.143591  -332.960317
      -333.186745  -333.007449
      -333.322498  -333.162954
      -333.437866  -333.332542
      -333.390682  -333.301590
      -333.362291  -333.248995
      -333.229989  -333.098236
      -333.119099  -332.965789
      -333.105785  -332.935432
      -333.214769  -333.033875
      -333.392910  -333.204610
      -333.423967  -333.136212
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      -333.347545  -333.092351
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      -332.600847  -332.483865
      -333.028146  -332.791377
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      -332.210527  -331.982523
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      -328.223233  -329.572391
      -328.045258  -329.410125
      -328.177274  -329.582034
      -328.540647  -329.931717
      -328.630615  -328.716998
      -328.168381  -328.315530
      -329.637665  -329.673568
      -329.356794  -329.471490
      -329.340736  -329.501482
      -330.588620  -330.531459
      -330.501213  -330.471289
      -330.204808  -330.173793
      -329.123759  -328.921832
      -328.724900  -328.543056
      -328.672144  -328.487502
      -329.023491  -329.045562
      -328.543496  -328.468536
      -328.133638  -327.961711
      -328.075451  -327.816332
      -329.486439  -329.439750
      -328.996077  -329.043548
      -329.298310  -329.334207
      -329.337977  -329.341795
      -328.876891  -328.814132
      -328.709553  -328.553005
      -328.953478  -328.811641
      -329.045915  -328.929685
      -328.824999  -328.753566
      -328.645095  -328.618332
      -328.853481  -328.853448
      -329.677540  -329.676235
      -329.560247  -329.532800
      -329.481943  -329.485337
      -328.467232  -328.683666
      -328.348432  -328.431911
      -329.943248  -330.064376
      -329.611596  -329.819438
      -329.400812  -329.601764
      -329.275098  -329.415493
====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
         0.005177    -0.012998
        -0.003770     0.008469
         0.009631     0.035232
        -0.006169     0.006118
        -0.005509    -0.022126
         0.010253     0.036686
         0.000296     0.009598
         0.000438    -0.016434
         0.012208     0.037489
         0.003277     0.018194
         0.001376    -0.009591
        -0.009515    -0.035964
        -0.001473    -0.016840
         0.000205     0.011090
         0.010679     0.037108
        -0.000553    -0.009568
        -0.003579     0.013453
        -0.011797    -0.037433
         0.004055    -0.008624
         0.003891     0.020635
        -0.009104    -0.035299
        -0.002031     0.016586
         0.006517    -0.005724
        -0.010630    -0.036098
        -0.000517    -0.001387
        -0.000292    -0.000045
        -0.003743    -0.004131
         0.001132     0.000339
         0.001522     0.001785
         0.000519     0.000430
         0.001911     0.001100
        -0.001289    -0.001012
        -0.000304    -0.000504
        -0.001700    -0.002563
        -0.001459    -0.001145
        -0.001234    -0.001383
        -0.002433    -0.003100
        -0.000977    -0.000799
         0.001855     0.001955
         0.002097     0.001201
         0.002626     0.002801
        -0.000485    -0.000687
         0.000795    -0.000104
         0.001320     0.001566
        -0.000104    -0.000317
        -0.000838    -0.001601
        -0.001757    -0.001516
        -0.000115    -0.000144
         0.002181    -0.006206
         0.000110     0.019822
         0.003421    -0.193584
         0.005261    -0.025620
         0.006329     0.004469
        -0.000885     0.021875
        -0.001700    -0.003088
        -0.002895     0.026202
        -0.001771    -0.023790
        -0.002243     0.017790
        -0.000564    -0.009124
        -0.006158    -0.199485
        -0.004733     0.024288
        -0.004150    -0.004977
         0.000445    -0.021131
         0.002182     0.004509
         0.002244    -0.026922
         0.002897     0.024839
         0.000193     0.020974
         0.001709    -0.006003
         0.004863    -0.193013
        -0.005237     0.024947
        -0.005279    -0.003537
         0.002022    -0.020840
        -0.001330     0.004045
         0.004265    -0.025410
        -0.003442     0.018616
         0.000068    -0.008904
         0.002008     0.021632
         0.002987    -0.193659
         0.005642    -0.024151
         0.004112     0.004836
         0.000046     0.021339
         0.002551    -0.001876
        -0.003483     0.026059
         0.004013    -0.018243
        -0.001071     0.006079
        -0.000386    -0.019940
        -0.000894     0.196002
         0.000042     0.001046
         0.001268    -0.035230
        -0.002969     0.000628
         0.000879     0.035478
        -0.000787    -0.002473
        -0.001284    -0.004738
         0.002227    -0.017436
        -0.000479     0.007961
         0.006088     0.199408
        -0.000867    -0.002208
         0.001334     0.036481
        -0.001058    -0.004843
         0.000204    -0.035183
         0.000137     0.001732
         0.000697     0.003863
        -0.000428    -0.020682
        -0.001654     0.006013
        -0.004600     0.193258
         0.000618    -0.000629
        -0.001937     0.034485
         0.001981    -0.002122
        -0.003999    -0.036727
        -0.000779     0.001109
        -0.000728     0.003570
         0.000934     0.008449
        -0.000686    -0.020381
        -0.001624     0.194916
         0.000950     0.001923
        -0.002387    -0.037552
         0.001005     0.004352
         0.004845     0.036834
         0.001442    -0.000655
         0.000434    -0.004158
        -0.143840    -0.171481
         0.109620     0.126965
        -0.109073    -0.088147
         0.195011     0.192312
        -0.017066    -0.030134
        -0.185160    -0.157934
        -0.054689    -0.039360
        -0.198718    -0.220539
        -0.179163    -0.146233
        -0.260776    -0.237570
         0.139406     0.149630
         0.153141     0.132800
        -0.074756    -0.088429
         0.004762    -0.011656
        -0.077031    -0.056904
        -0.106462    -0.108535
        -0.138850    -0.110123
         0.109118     0.081012
        -0.315771    -0.324349
        -0.060181    -0.058832
         0.054494     0.038498
         0.287497     0.305079
        -0.071791    -0.082444
         0.151479     0.122098
        -0.082648    -0.087154
        -0.130238    -0.149313
         0.567570     0.586689
        -0.117708    -0.114713
         0.362729     0.349601
         0.435323     0.457998
         0.389932     0.352192
        -0.064649    -0.054029
         0.822764     0.846224
        -0.102784    -0.084549
         0.217298     0.202750
         0.669751     0.688260
        -0.250161    -0.256633
         0.202722     0.213239
         0.170484     0.158081
        -0.026906    -0.005088
        -0.205875    -0.180228
         0.044096     0.023659
         0.128486     0.142891
         0.019257     0.015728
        -0.033133    -0.076974
         0.023986     0.014326
         0.166748     0.196696
        -0.058771    -0.087744
        -0.096444    -0.097435
        -0.189618    -0.153935
        -0.058800    -0.231100
         0.237330     0.213340
         0.133601     0.144726
        -0.421420    -0.406617
        -0.089662    -0.059410
         0.134666     0.164591
        -0.369261    -0.378870
        -0.115499    -0.111729
         0.111610     0.114698
         0.019200    -0.160642
         0.007732     0.046441
        -0.186858    -0.240976
         0.149776     0.104253
        -0.147512    -0.173001
         0.115742     0.105030
        -0.398781    -0.364953
        -0.136695    -0.093198
         0.018875    -0.002790
        -0.168445    -0.234736
         0.333433     0.373567
         0.390555     0.324831
        -0.020005    -0.059788
        -0.085645    -0.022042
         0.088105     0.080722
        -0.176678    -0.159958
         0.090612     0.063341
        -0.179767    -0.149231
        -0.215107    -0.374132
        -0.198808    -0.217616
        -0.169033    -0.123072
        -0.384929    -0.361582
         0.004242    -0.060904
        -0.299058    -0.250270
         0.051538     0.025236
         0.483530     0.500093
        -0.226147    -0.241130
        -0.080347     0.102758
        -0.179183    -0.202521
        -0.009498    -0.016701
        -0.071288    -0.075775
         0.235568     0.242887
        -0.227404    -0.221711
         0.186123     0.181092
         0.192549     0.149050
        -0.240428    -0.220903
        -0.092700     0.097906
         0.136873     0.137031
         0.475856     0.454858
         0.225930     0.217291
         0.089152     0.071619
         0.295534     0.274085
        -0.082658    -0.108420
        -0.304549    -0.321700
         0.018361     0.019025
        -0.293340    -0.169653
         0.111390     0.104362
        -0.048080    -0.018592
        -0.036805    -0.043673
         0.029138     0.030293
        -0.096401    -0.092182
        -0.028424    -0.020987
         0.279327     0.283582
        -0.271902    -0.294924
        -0.424159    -0.233100
        -0.458557    -0.463279
         0.273723     0.235313
        -0.013825    -0.034117
         0.101049     0.118291
        -0.234107    -0.248773
         0.186171     0.168183
        -0.160811    -0.180429
         0.107245     0.135116
        -0.117927    -0.097788
         0.213415     0.218300
        -0.033247    -0.035259
        -0.221707    -0.183371
        -0.062754    -0.064542
        -0.217357    -0.226024
        -0.204484    -0.161900
        -0.268621    -0.251459
         0.162886     0.176886
         0.172770     0.150964
        -0.081344    -0.095885
        -0.008762    -0.023382
        -0.099841    -0.071115
        -0.118496    -0.133034
        -0.148549    -0.112445
         0.135472     0.087694
        -0.357180    -0.375649
        -0.070338    -0.051549
         0.053969     0.045275
         0.339298     0.348226
        -0.089938    -0.107639
         0.158328     0.141510
        -0.106239    -0.114221
        -0.167027    -0.186520
         0.637118     0.658029
        -0.163119    -0.160654
         0.398551     0.387110
         0.496631     0.519641
         0.413033     0.374584
        -0.050246    -0.038346
         0.943348     0.967202
        -0.086585    -0.066374
         0.228286     0.211227
         0.718875     0.735675
        -0.278245    -0.284986
         0.204301     0.216513
         0.169811     0.158380
        -0.059182    -0.036249
        -0.199979    -0.170044
         0.023221     0.000929
         0.152075     0.172253
         0.060018     0.054217
        -0.025827    -0.071471
         0.040124     0.029475
         0.156407     0.190598
        -0.057659    -0.083745
        -0.110338    -0.113455
        -0.205491    -0.169858
        -0.065529    -0.235420
         0.264908     0.246990
         0.136909     0.150593
        -0.455999    -0.457325
        -0.077923    -0.050425
         0.155163     0.186943
        -0.415301    -0.429231
        -0.118350    -0.119209
         0.125412     0.130762
        -0.008719    -0.178908
        -0.003381     0.037251
        -0.216485    -0.266952
         0.170965     0.127558
        -0.151764    -0.171570
         0.125777     0.118001
        -0.421687    -0.395137
        -0.158803    -0.119706
         0.021504    -0.008922
        -0.250602    -0.296165
         0.367665     0.419054
         0.435660     0.365212
        -0.016092    -0.057716
        -0.095515    -0.028671
         0.088443     0.083159
        -0.193705    -0.181980
         0.125722     0.103784
        -0.208524    -0.177004
        -0.246858    -0.394734
        -0.210406    -0.230593
        -0.157119    -0.118135
        -0.415235    -0.402153
        -0.007365    -0.073837
        -0.329622    -0.282763
         0.073836     0.047881
         0.548370     0.578458
        -0.248739    -0.270249
        -0.083523     0.097357
        -0.193836    -0.223620
        -0.000763     0.000912
        -0.072556    -0.079106
         0.250348     0.258920
        -0.248286    -0.242315
         0.207386     0.206741
         0.212695     0.174957
        -0.275521    -0.253758
        -0.104708     0.078270
         0.133869     0.133089
         0.534468     0.514422
         0.248746     0.245666
         0.100190     0.082575
         0.328606     0.313787
        -0.067217    -0.095846
        -0.337417    -0.360165
        -0.000169    -0.002564
        -0.329708    -0.221709
         0.129999     0.126295
        -0.041125    -0.016001
        -0.044521    -0.058481
         0.035602     0.041465
        -0.127992    -0.132673
        -0.023759    -0.015991
         0.294309     0.301743
        -0.295177    -0.323410
        -0.449954    -0.268304
        -0.497211    -0.514102
         0.305983     0.273752
        -0.006695    -0.027893
         0.102530     0.121416
        -0.268910    -0.293400
         0.209873     0.196717
        -0.167177    -0.187676
         0.106082     0.133700
        -0.121379    -0.106755
         0.247771     0.245971
        -0.041477    -0.043347
        -0.241069    -0.203557
        -0.092454    -0.092600
        -0.219592    -0.227863
        -0.218352    -0.177399
        -0.279050    -0.258057
         0.182210     0.200764
         0.188871     0.164040
        -0.077141    -0.099243
        -0.019332    -0.037564
        -0.107701    -0.085389
        -0.139842    -0.155010
        -0.145923    -0.110470
         0.137084     0.086637
        -0.417928    -0.429788
        -0.059583    -0.041015
         0.058283     0.049360
         0.391563     0.386543
        -0.125714    -0.134694
         0.170746     0.158455
        -0.124339    -0.135599
        -0.207065    -0.224163
         0.704473     0.726618
        -0.225265    -0.216711
         0.441337     0.428315
         0.543071     0.566122
         0.438442     0.397902
        -0.031473    -0.018733
         1.041172     1.060460
        -0.060858    -0.040903
         0.236114     0.217397
         0.776774     0.792187
        -0.285618    -0.293231
         0.199820     0.213744
         0.152214     0.140988
        -0.095238    -0.069263
        -0.178985    -0.152208
        -0.001496    -0.024533
         0.175740     0.199036
         0.119629     0.108579
        -0.007357    -0.056610
         0.056905     0.041900
         0.150671     0.188905
        -0.051365    -0.077592
        -0.126248    -0.129826
        -0.222190    -0.186077
        -0.076484    -0.237224
         0.293122     0.276712
         0.138399     0.157540
        -0.496881    -0.501787
        -0.074313    -0.034961
         0.180921     0.214409
        -0.462000    -0.474714
        -0.119258    -0.122311
         0.136858     0.145717
        -0.031275    -0.201520
        -0.010052     0.030134
        -0.226695    -0.293897
         0.186473     0.141538
        -0.134188    -0.161418
         0.131458     0.124357
        -0.442893    -0.415964
        -0.178845    -0.141112
         0.020305    -0.012303
        -0.318479    -0.346684
         0.401295     0.454506
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        -0.097201    -0.038946
         0.079524     0.073452
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        -0.238501    -0.201265
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        -0.443115    -0.437535
        -0.039161    -0.098725
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         0.093473     0.066376
         0.608687     0.647196
        -0.267281    -0.288476
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         0.012849     0.016260
        -0.067868    -0.074578
         0.256485     0.262250
        -0.266262    -0.258810
         0.233127     0.237913
         0.233672     0.195964
        -0.305372    -0.280802
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         0.135442     0.134176
         0.600558     0.565044
         0.277984     0.276185
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         0.316674     0.296642
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        -0.284756    -0.275125
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         0.457717     0.417922
        -0.013931     0.000965
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        -0.038931    -0.019761
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         0.831519     0.846986
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        -0.029456    -0.057072
         0.205648     0.232466
         0.170694     0.160594
         0.019358    -0.028469
         0.078559     0.060087
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        -0.054695    -0.077624
        -0.150439    -0.152156
        -0.241946    -0.202941
        -0.081725    -0.240434
         0.321547     0.305781
         0.139288     0.158744
        -0.535999    -0.544231
        -0.058437    -0.018040
         0.217728     0.247142
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        -0.339204    -0.331153
        -0.291309    -0.330003
         0.535765     0.521527
         0.109196     0.216322
====================================================================================================
     Stress (kbar)
----------------------------------------------------------------------------------------------------
         1.678196     1.549065
        -0.137463    -0.023247
         0.123038     1.249648
         1.786016     1.635879
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        -9.339763    -9.439921
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       -14.735159   -11.585161
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       -11.725671   -12.722394
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       -12.513711    -9.483617
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       -10.992945    -8.112698
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       -10.403836    -7.686381
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