60d03f34cc
also add parameters for Cr and document in README file and change the code to create output files with .eam.alloy extension
477 lines
3.8 KiB
Plaintext
477 lines
3.8 KiB
Plaintext
Cu
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2.556162
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1.554485
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21.175871
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21.175395
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8.127620
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4.334731
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0.396620
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0.548085
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0.308782
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0.756515
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-2.170269
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-0.263788
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1.088878
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-0.817603
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-2.19
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0.00
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0.561830
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-2.100595
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0.310490
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-2.186568
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29
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63.546
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-2.100595
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4.334731
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0.756515
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0.85
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1.15
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Ag
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2.891814
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1.106232
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14.604100
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14.604144
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9.132010
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4.870405
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0.277758
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0.419611
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0.339710
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0.750758
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-1.729364
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-0.255882
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0.912050
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-0.561432
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-1.75
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0.00
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0.744561
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-1.150650
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0.783924
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-1.748423
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47
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107.8682
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-1.150650
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4.870405
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0.750758
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0.85
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1.15
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Au
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2.885034
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1.529021
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19.991632
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19.991509
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9.516052
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5.075228
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0.229762
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0.356666
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0.356570
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0.748798
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-2.937772
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-0.500288
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1.601954
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-0.835530
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-2.98
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0.00
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1.706587
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-1.134778
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1.021095
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-2.978815
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79
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196.96654
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-1.134778
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5.075228
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0.748798
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0.85
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1.15
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Ni
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2.488746
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2.007018
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27.562015
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27.562031
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8.383453
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4.471175
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0.429046
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0.633531
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0.443599
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0.820658
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-2.693513
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-0.076445
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0.241442
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-2.375626
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-2.70
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0.00
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0.265390
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-0.152856
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0.445470
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-2.7
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28
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58.6934
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-0.152856
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4.471175
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0.820658
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0.85
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1.15
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Pd
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2.750897
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1.595417
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21.335246
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21.940073
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8.697397
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4.638612
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0.406763
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0.598880
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0.397263
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0.754799
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-2.321006
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-0.473983
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1.615343
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-0.231681
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-2.36
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0.00
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1.481742
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-1.675615
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1.130000
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-2.352753
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46
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106.42
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-1.675615
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4.638612
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0.754799
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0.85
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1.15
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Pt
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2.771916
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2.336509
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33.367564
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35.205357
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7.105782
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3.789750
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0.556398
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0.696037
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0.385255
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0.770510
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-1.455568
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-2.149952
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0.528491
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1.222875
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-4.17
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0.00
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3.010561
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-2.420128
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1.450000
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-4.145597
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78
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195.08
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-2.420128
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3.789750
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0.770510
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0.25
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1.15
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Al
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2.863924
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1.403115
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20.418205
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23.195740
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6.613165
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3.527021
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0.314873
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0.365551
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0.379846
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0.759692
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-2.807602
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-0.301435
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1.258562
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-1.247604
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-2.83
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0.00
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0.622245
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-2.488244
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0.785902
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-2.824528
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13
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26.981539
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-2.488244
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3.527021
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0.759692
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0.85
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1.15
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Pb
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3.499723
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0.647872
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8.450154
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8.450063
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9.121799
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5.212457
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0.161219
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0.236884
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0.250805
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0.764955
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-1.422370
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-0.210107
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0.682886
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-0.529378
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-1.44
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0.00
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0.702726
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-0.538766
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0.935380
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-1.439436
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82
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207.2
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-0.538766
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5.212457
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0.764955
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0.85
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1.15
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Fe
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2.481987
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1.885957
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20.041463
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20.041463
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9.818270
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5.236411
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0.392811
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0.646243
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0.170306
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0.340613
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-2.534992
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-0.059605
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0.193065
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-2.282322
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-2.54
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0.00
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0.200269
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-0.148770
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0.391750
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-2.539945
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26
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55.847
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-0.148770
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5.236411
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0.340613
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0.85
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1.15
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Mo
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2.728100
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2.723710
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29.354065
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29.354065
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8.393531
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4.476550
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0.708787
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1.120373
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0.137640
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0.275280
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-3.692913
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-0.178812
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0.380450
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-3.133650
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-3.71
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0.00
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0.875874
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0.776222
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0.790879
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-3.712093
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42
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95.94
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0.776222
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4.476550
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0.275280
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0.85
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1.15
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Ta
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2.860082
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3.086341
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33.787168
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33.787168
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8.489528
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4.527748
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0.611679
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1.032101
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0.176977
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0.353954
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-5.103845
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-0.405524
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1.112997
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-3.585325
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-5.14
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0.00
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1.640098
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0.221375
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0.848843
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-5.141526
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73
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180.9479
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0.221375
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4.527748
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0.353954
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0.85
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1.15
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W
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2.740840
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3.487340
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37.234847
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37.234847
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8.900114
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4.746728
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0.882435
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1.394592
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0.139209
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0.278417
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-4.946281
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-0.148818
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0.365057
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-4.432406
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-4.96
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0.00
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0.661935
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0.348147
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0.582714
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-4.961306
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74
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183.84
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0.348147
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4.746728
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0.278417
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0.85
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1.15
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Mg
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3.196291
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0.544323
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7.132600
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7.132600
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10.228708
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5.455311
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0.137518
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0.225930
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0.5
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1.0
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-0.896473
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-0.044291
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0.162232
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-0.689950
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-0.90
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0.00
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0.122838
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-0.226010
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0.431425
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-0.899702
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12
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24.305
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-0.226010
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5.455311
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1.0
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0.85
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1.15
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Co
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2.505979
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1.975299
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27.206789
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27.206789
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8.679625
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4.629134
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0.421378
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0.640107
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0.5
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1.0
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-2.541799
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-0.219415
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0.733381
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-1.589003
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-2.56
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0.00
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0.705845
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-0.687140
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0.694608
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-2.559307
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27
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58.9332
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-0.687140
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4.629134
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1.0
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0.85
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1.15
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Ti
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2.933872
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1.863200
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25.565138
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25.565138
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8.775431
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4.680230
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0.373601
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0.570968
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0.5
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1.0
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-3.203773
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-0.198262
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0.683779
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-2.321732
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-3.22
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0.00
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0.608587
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-0.750710
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0.558572
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-3.219176
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22
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47.88
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-0.750710
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4.680230
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1.0
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0.85
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1.15
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Zr
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3.199978
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2.230909
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30.879991
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30.879991
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8.559190
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4.564902
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0.424667
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0.640054
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0.5
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1.0
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-4.485793
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-0.293129
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0.990148
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-3.202516
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-4.51
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0.00
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0.928602
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-0.981870
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0.597133
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-4.509025
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40
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91.224
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-0.981870
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4.564902
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1.0
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0.85
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1.15
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Cr
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2.493879
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1.793835
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17.641302
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19.60545
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8.604593
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7.170494
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1.551848
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1.827556
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0.18533
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0.277995
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-2.022754
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0.039608
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-0.183611
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-2.245972
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-2.02
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0.00
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-0.056517
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0.439144
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0.456
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-2.020038
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24
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51.9961
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0.439144
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7.170494
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0.277995
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0.85
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1.15
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