mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
497 lines
17 KiB
Plaintext
497 lines
17 KiB
Plaintext
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SCANDIUM
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S 6
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1 39088.980000000 0.00180326
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2 5869.792000000 0.01380769
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3 1336.910000000 0.06800396
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4 376.603100000 0.23470990
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5 120.467900000 0.48156900
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6 40.980320000 0.34456520
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S 6
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1 786.2852000 0.0024519
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2 186.8870000 0.0325958
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3 60.0093500 0.1238242
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4 22.2588300 -0.0435989
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5 8.8851490 -0.6177181
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6 3.6092110 -0.4432823
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P 6
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1 786.2852000 0.0040395
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2 186.8870000 0.0312257
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3 60.0093500 0.1349833
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4 22.2588300 0.3424793
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5 8.8851490 0.4623113
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6 3.6092110 0.2177524
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S 6
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1 29.8435500 -0.0025863
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2 9.5423830 0.0718842
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3 4.0567900 0.2503260
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4 1.7047030 -0.2991003
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5 0.7062340 -0.7446818
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6 0.2795360 -0.1799776
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P 6
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1 29.8435500 -0.0060967
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2 9.5423830 -0.0262888
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3 4.0567900 0.0509100
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4 1.7047030 0.3798097
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5 0.7062340 0.5170883
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6 0.2795360 0.1829772
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S 3
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1 1.0656090 0.0648298
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2 0.4259330 0.3253756
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3 0.0763200 -1.1708060
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P 3
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1 1.0656090 -0.2938440
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2 0.4259330 0.0923532
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3 0.0763200 0.9847930
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S 1
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1 0.0295940 1.0000000
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P 1
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1 0.0295940 1.0000000
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D 3
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1 9.2389253773 0.1013495998
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2 2.3061823929 0.4074937059
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3 0.6394887979 0.6965324203
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D 1
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1 0.1620099141 1.0000000
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TITANIUM
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S 6
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1 43152.950000000 0.00179187
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2 6479.571000000 0.01372392
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3 1475.675000000 0.06762830
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4 415.699100000 0.23376420
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5 133.000600000 0.48106960
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6 45.272220000 0.34622800
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S 6
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1 874.6826000 0.0024310
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2 207.9785000 0.0323303
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3 66.8791800 0.1242520
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4 24.8734700 -0.0390390
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5 9.9684410 -0.6171789
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6 4.0638260 -0.4473097
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P 6
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1 874.6826000 0.0040177
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2 207.9785000 0.0311397
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3 66.8791800 0.1349077
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4 24.8734700 0.3431672
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5 9.9684410 0.4625760
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6 4.0638260 0.2154603
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S 6
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1 33.6436300 -0.0029404
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2 10.8756500 0.0716310
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3 4.6282250 0.2528915
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4 1.9501260 -0.2966401
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5 0.8094520 -0.7432215
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6 0.3204740 -0.1853520
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P 6
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1 33.6436300 -0.0063116
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2 10.8756500 -0.0269764
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3 4.6282250 0.0531685
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4 1.9501260 0.3845549
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5 0.8094520 0.5127662
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6 0.3204740 0.1811135
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S 3
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1 1.2241480 0.0635147
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2 0.4842630 0.3151404
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3 0.0840960 -1.1625950
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P 3
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1 1.2241480 -0.2112070
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2 0.4842630 0.0777200
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3 0.0840960 0.9898214
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S 1
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1 0.0320360 1.0000000
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P 1
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1 0.0320360 1.0000000
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D 3
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1 11.3802872735 0.1000655567
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2 2.8785653801 0.4084975315
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3 0.8146824263 0.6922977301
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D 1
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1 0.2106293041 1.0000000
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VANADIUM
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S 6
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1 47354.330000000 0.00178451
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2 7110.787000000 0.01366754
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3 1619.591000000 0.06736122
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4 456.337900000 0.23305520
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5 146.060600000 0.48063160
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6 49.757910000 0.34748020
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S 6
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1 968.1484000 0.0024106
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2 230.2821000 0.0320724
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3 74.1459100 0.1245942
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4 27.6410700 -0.0348218
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5 11.1147500 -0.6167374
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6 4.5431130 -0.4509844
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P 6
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1 968.1484000 0.0039950
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2 230.2821000 0.0310406
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3 74.1459100 0.1347747
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4 27.6410700 0.3437279
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5 11.1147500 0.4628759
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6 4.5431130 0.2135547
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S 6
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1 37.6405000 -0.0032332
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2 12.2823800 0.0713074
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3 5.2333660 0.2543820
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4 2.2089500 -0.2933887
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5 0.9178800 -0.7415695
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6 0.3634120 -0.1909410
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P 6
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1 37.6405000 -0.0064941
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2 12.2823800 -0.0275345
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3 5.2333660 0.0551628
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4 2.2089500 0.3879672
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5 0.9178800 0.5090258
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6 0.3634120 0.1803840
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S 3
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1 1.3927810 0.0613970
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2 0.5439130 0.3061130
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3 0.0914760 -1.1548900
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P 3
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1 1.3927810 -0.1891265
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2 0.5439130 0.0800545
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3 0.0914760 0.9877399
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S 1
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1 0.0343120 1.0000000
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P 1
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1 0.0343120 1.0000000
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D 3
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1 13.3595274176 0.1006487662
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2 3.4113944966 0.4115551152
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3 0.9739061412 0.6875734800
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D 1
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1 0.2522224358 1.0000000
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CHROMIUM
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S 6
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1 51789.810000000 0.00177618
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2 7776.849000000 0.01360476
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3 1771.385000000 0.06706925
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4 499.158800000 0.23231040
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5 159.798200000 0.48024100
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6 54.470210000 0.34876530
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S 6
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1 1064.3280000 0.0023997
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2 253.2138000 0.0319489
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3 81.6092400 0.1250868
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4 30.4819300 -0.0322187
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5 12.2943900 -0.6172284
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6 5.0377220 -0.4525936
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P 6
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1 1064.3280000 0.0039870
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2 253.2138000 0.0310466
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3 81.6092400 0.1350518
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4 30.4819300 0.3448865
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5 12.2943900 0.4628571
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6 5.0377220 0.2110426
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S 6
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1 41.5629100 -0.0034542
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2 13.6762700 0.0721843
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3 5.8443900 0.2544820
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4 2.4716090 -0.2934534
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5 1.0283080 -0.7385455
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6 0.4072500 -0.1947157
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P 6
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1 41.5629100 -0.0067225
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2 13.6762700 -0.0280647
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3 5.8443900 0.0582003
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4 2.4716090 0.3916988
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5 1.0283080 0.5047823
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6 0.4072500 0.1790290
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S 3
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1 1.5714640 0.0589222
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2 0.6055800 0.2976055
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3 0.0985610 -1.1475060
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P 3
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1 1.5714640 -0.1930100
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2 0.6055800 0.0960562
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3 0.0985610 0.9817609
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S 1
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1 0.0364590 1.0000000
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P 1
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1 0.0364590 1.0000000
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D 3
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1 13.5367472123 0.1119134766
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2 3.4401597836 0.4307135301
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3 0.9443297182 0.6725709357
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D 1
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1 0.2197057097 1.0000000
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MANGANESE
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S 6
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1 56347.140000000 0.00177158
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2 8460.943000000 0.01357081
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3 1927.325000000 0.06690605
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4 543.234300000 0.23185410
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5 173.990500000 0.47990460
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6 59.360050000 0.34957370
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S 6
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1 1165.4120000 0.0023887
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2 277.3276000 0.0318171
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3 89.4727800 0.1254670
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4 33.4825600 -0.0295543
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5 13.5403700 -0.6175160
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6 5.5579720 -0.4544458
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P 6
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1 1165.4120000 0.0039773
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2 277.3276000 0.0310311
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3 89.4727800 0.1351894
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4 33.4825600 0.3457387
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5 13.5403700 0.4629205
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6 5.5579720 0.2090592
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S 6
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1 45.8353200 -0.0036659
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2 15.1877700 0.0723197
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3 6.5007100 0.2544486
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4 2.7515830 -0.2910380
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5 1.1454040 -0.7359860
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6 0.4536870 -0.1997617
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P 6
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1 45.8353200 -0.0068876
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2 15.1877700 -0.0284682
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3 6.5007100 0.0603183
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4 2.7515830 0.3938961
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5 1.1454040 0.5013769
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6 0.4536870 0.1792264
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S 3
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1 1.7579990 0.0562857
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2 0.6670220 0.2897491
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3 0.1051290 -1.1406530
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P 3
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1 1.7579990 -0.5035024
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2 0.6670220 0.2345011
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3 0.1051290 0.9141257
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S 1
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1 0.0384180 1.0000000
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P 1
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1 0.0384180 1.0000000
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D 3
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1 17.4640356959 0.1021964953
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2 4.5235533151 0.4169414088
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3 1.3041931349 0.6799648276
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D 1
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1 0.3369193736 1.0000000
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IRON
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S 6
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1 61132.620000000 0.00176611
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2 9179.342000000 0.01353038
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3 2090.857000000 0.06673128
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4 589.247900000 0.23148230
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5 188.754300000 0.47970580
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6 64.446290000 0.35019760
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S 6
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1 1259.9800000 0.0024380
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2 299.8761000 0.0322405
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3 96.8491700 0.1265724
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4 36.3102000 -0.0313990
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5 14.7299600 -0.6207593
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6 6.0660750 -0.4502914
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P 6
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1 1259.9800000 0.0040280
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2 299.8761000 0.0314465
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3 96.8491700 0.1368317
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4 36.3102000 0.3487236
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5 14.7299600 0.4617931
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6 6.0660750 0.2043058
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S 6
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1 50.4348500 -0.0038733
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2 16.8392900 0.0719660
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3 7.1920860 0.2556591
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4 3.0534200 -0.2882837
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5 1.2736430 -0.7342822
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6 0.5040910 -0.2049353
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P 6
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1 50.4348500 -0.0070171
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2 16.8392900 -0.0287766
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3 7.1920860 0.0618138
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4 3.0534200 0.3954946
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5 1.2736430 0.4989059
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6 0.5040910 0.1791251
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S 3
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1 1.9503160 0.0569487
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2 0.7367210 0.2882915
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|
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3 0.1141770 -1.1381590
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P 3
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1 1.9503160 -0.4593796
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2 0.7367210 0.2852139
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3 0.1141770 0.9076485
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S 1
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1 0.0411480 1.0000000
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P 1
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1 0.0411480 1.0000000
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D 3
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1 19.2960488121 0.1050074059
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2 5.0216501028 0.4228007951
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3 1.4414455281 0.6740867843
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D 1
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1 0.3646837240 1.0000000
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COBALT
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S 6
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1 66148.990000000 0.00175979
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2 9933.077000000 0.01348162
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3 2262.816000000 0.06649342
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4 637.915400000 0.23079390
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5 204.412200000 0.47929190
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6 69.825380000 0.35140970
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S 6
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1 1378.8410000 0.0023763
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2 328.2694000 0.0316745
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3 106.0946000 0.1262888
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4 39.8327500 -0.0258455
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5 16.1862200 -0.6183491
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6 6.6677880 -0.4567008
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P 6
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1 1378.8410000 0.0039715
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||
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2 328.2694000 0.0310817
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3 106.0946000 0.1357439
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4 39.8327500 0.3476827
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5 16.1862200 0.4626340
|
||
|
|
6 6.6677880 0.2051632
|
||
|
|
S 6
|
||
|
|
1 54.5235500 -0.0039930
|
||
|
|
2 18.2978300 0.0740966
|
||
|
|
3 7.8673480 0.2542000
|
||
|
|
4 3.3405340 -0.2921657
|
||
|
|
5 1.3937560 -0.7318703
|
||
|
|
6 0.5513260 -0.2040784
|
||
|
|
P 6
|
||
|
|
1 54.5235500 -0.0072908
|
||
|
|
2 18.2978300 -0.0292603
|
||
|
|
3 7.8673480 0.0656415
|
||
|
|
4 3.3405340 0.4000652
|
||
|
|
5 1.3937560 0.4950236
|
||
|
|
6 0.5513260 0.1758240
|
||
|
|
S 3
|
||
|
|
1 2.1519470 0.0537984
|
||
|
|
2 0.8110630 0.2759971
|
||
|
|
3 0.1210170 -1.1296920
|
||
|
|
P 3
|
||
|
|
1 2.1519470 -0.2165496
|
||
|
|
2 0.8110630 0.1240488
|
||
|
|
3 0.1210170 0.9724064
|
||
|
|
S 1
|
||
|
|
1 0.0430370 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0430370 1.0000000
|
||
|
|
D 3
|
||
|
|
1 21.3342776067 0.1068275301
|
||
|
|
2 5.5768194304 0.4266878706
|
||
|
|
3 1.5985127182 0.6698677042
|
||
|
|
D 1
|
||
|
|
1 0.3995329086 1.0000000
|
||
|
|
|
||
|
|
NICKEL
|
||
|
|
S 6
|
||
|
|
1 71396.350000000 0.00175300
|
||
|
|
2 10720.840000000 0.01343122
|
||
|
|
3 2442.129000000 0.06627041
|
||
|
|
4 688.426500000 0.23025080
|
||
|
|
5 220.615300000 0.47901860
|
||
|
|
6 75.393730000 0.35234440
|
||
|
|
S 6
|
||
|
|
1 1492.5320000 0.0023707
|
||
|
|
2 355.4013000 0.0316057
|
||
|
|
3 114.9534000 0.1266335
|
||
|
|
4 43.2204300 -0.0241704
|
||
|
|
5 17.5971000 -0.6187775
|
||
|
|
6 7.2577650 -0.4576770
|
||
|
|
P 6
|
||
|
|
1 1492.5320000 0.0039676
|
||
|
|
2 355.4013000 0.0310948
|
||
|
|
3 114.9534000 0.1359517
|
||
|
|
4 43.2204300 0.3485136
|
||
|
|
5 17.5971000 0.4625498
|
||
|
|
6 7.2577650 0.2035186
|
||
|
|
S 6
|
||
|
|
1 59.3526100 -0.0041620
|
||
|
|
2 20.0218100 0.0742511
|
||
|
|
3 8.6145610 0.2541360
|
||
|
|
4 3.6605310 -0.2903477
|
||
|
|
5 1.5281110 -0.7302121
|
||
|
|
6 0.6040570 -0.2076057
|
||
|
|
P 6
|
||
|
|
1 59.3526100 -0.0074214
|
||
|
|
2 20.0218100 -0.0295341
|
||
|
|
3 8.6145610 0.0673185
|
||
|
|
4 3.6605310 0.4016660
|
||
|
|
5 1.5281110 0.4926623
|
||
|
|
6 0.6040570 0.1756893
|
||
|
|
S 3
|
||
|
|
1 2.3792760 0.0515789
|
||
|
|
2 0.8858390 0.2707611
|
||
|
|
3 0.1285290 -1.1247700
|
||
|
|
P 3
|
||
|
|
1 2.3792760 -0.1887663
|
||
|
|
2 0.8858390 0.1015199
|
||
|
|
3 0.1285290 0.9790906
|
||
|
|
S 1
|
||
|
|
1 0.0451950 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0451950 1.0000000
|
||
|
|
D 3
|
||
|
|
1 23.4797449981 0.1083435458
|
||
|
|
2 6.1618058722 0.4298776432
|
||
|
|
3 1.7645451103 0.6663191638
|
||
|
|
D 1
|
||
|
|
1 0.4366865521 1.0000000
|
||
|
|
|
||
|
|
COPPER
|
||
|
|
S 6
|
||
|
|
1 76794.380000000 0.00174816
|
||
|
|
2 11530.700000000 0.01339602
|
||
|
|
3 2626.575000000 0.06610885
|
||
|
|
4 740.490300000 0.22982650
|
||
|
|
5 237.352800000 0.47876750
|
||
|
|
6 81.158180000 0.35307390
|
||
|
|
S 6
|
||
|
|
1 1610.8140000 0.0023640
|
||
|
|
2 383.6367000 0.0315363
|
||
|
|
3 124.1733000 0.1269452
|
||
|
|
4 46.7467800 -0.0226284
|
||
|
|
5 19.0656900 -0.6192080
|
||
|
|
6 7.8715670 -0.4585393
|
||
|
|
P 6
|
||
|
|
1 1610.8140000 0.0039633
|
||
|
|
2 383.6367000 0.0311022
|
||
|
|
3 124.1733000 0.1361350
|
||
|
|
4 46.7467800 0.3492914
|
||
|
|
5 19.0656900 0.4624780
|
||
|
|
6 7.8715670 0.2020102
|
||
|
|
S 6
|
||
|
|
1 64.4573200 -0.0043311
|
||
|
|
2 21.8521200 0.0741231
|
||
|
|
3 9.4053430 0.2542108
|
||
|
|
4 3.9991680 -0.2874843
|
||
|
|
5 1.6702970 -0.7291436
|
||
|
|
6 0.6596270 -0.2113951
|
||
|
|
P 6
|
||
|
|
1 64.4573200 -0.0075237
|
||
|
|
2 21.8521200 -0.0297569
|
||
|
|
3 9.4053430 0.0684965
|
||
|
|
4 3.9991680 0.4027141
|
||
|
|
5 1.6702970 0.4908490
|
||
|
|
6 0.6596270 0.1759268
|
||
|
|
S 3
|
||
|
|
1 2.6000880 0.0502758
|
||
|
|
2 0.9630940 0.2650040
|
||
|
|
3 0.1361610 -1.1201550
|
||
|
|
P 3
|
||
|
|
1 2.6000880 -0.1702911
|
||
|
|
2 0.9630940 0.0931013
|
||
|
|
3 0.1361610 0.9814336
|
||
|
|
S 1
|
||
|
|
1 0.0473320 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0473320 1.0000000
|
||
|
|
D 3
|
||
|
|
1 23.7507076365 0.1176454522
|
||
|
|
2 6.2001031538 0.4444063028
|
||
|
|
3 1.7193642175 0.6546667345
|
||
|
|
D 1
|
||
|
|
1 0.3881782772 1.0000000
|
||
|
|
|
||
|
|
|