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https://github.com/QuantumPackage/qp2.git
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591 lines
13 KiB
Plaintext
591 lines
13 KiB
Plaintext
LITHIUM
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S 6
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1 1.865990 0.005887
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2 0.725995 -0.057751
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3 0.309251 -0.111789
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4 0.110313 0.361605
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5 0.048874 -0.241554
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6 0.021768 1.027902
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S 6
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1 1.865990 0.021568
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2 0.725995 -0.162539
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3 0.309251 0.000231
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4 0.110313 0.104303
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5 0.048874 2.112288
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6 0.021768 -1.974803
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S 1
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1 0.028050 1.000000
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P 3
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1 1.534000 0.022786
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2 0.274900 0.139102
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3 0.073620 0.500375
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STRONTIUM
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S 9
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1 12.537926 0.056019
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2 9.644559 -0.319559
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3 7.418891 0.496897
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4 3.106116 -0.693521
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5 0.731407 0.559915
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6 0.421768 0.476488
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7 0.236198 0.239153
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8 0.057380 0.010270
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9 0.023248 0.000444
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S 9
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1 12.537926 -0.009645
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2 9.644559 0.074660
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3 7.418891 -0.133872
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4 3.106116 0.221481
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5 0.731407 -0.178482
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6 0.421768 -0.367483
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7 0.236198 -0.143888
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8 0.057380 0.819749
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9 0.023248 0.378443
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S 9
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1 12.537926 -0.016059
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2 9.644559 -0.036282
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3 7.418891 0.162875
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4 3.106116 -0.403863
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5 0.731407 0.657318
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6 0.421768 0.725036
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7 0.236198 -0.864069
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8 0.057380 -1.614344
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9 0.023248 1.741258
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P 8
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1 8.031300 -0.027375
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2 6.169712 0.134451
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3 4.737447 -0.141446
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4 2.557380 -0.288234
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5 1.958905 0.251489
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6 0.755919 0.484837
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7 0.346062 0.478923
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8 0.144393 0.116113
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P 8
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1 8.031300 -0.076563
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2 6.169712 0.260116
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3 4.737447 -0.361526
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4 2.557380 1.223168
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5 1.958905 -1.150741
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6 0.755919 -0.648497
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7 0.346062 0.005398
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8 0.144393 1.027073
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P 8
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1 8.031300 0.054262
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2 6.169712 -0.233234
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3 4.737447 0.166259
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4 2.557380 1.433437
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5 1.958905 -1.749155
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6 0.755919 -1.304300
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7 0.346062 2.787813
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8 0.144393 -1.637281
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D 7
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1 2.597486 -0.123249
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2 2.259068 0.131478
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3 0.851914 0.183936
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4 0.374411 0.259131
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5 0.151068 0.324639
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6 0.058848 0.377687
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7 0.022210 0.198546
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D 7
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1 2.597486 -0.393968
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2 2.259068 0.421141
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3 0.851914 0.667093
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4 0.374411 0.283968
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5 0.151068 -0.248146
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6 0.058848 -0.332207
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7 0.022210 -0.173660
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S 1
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1 0.018536 1.000000
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P 1
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1 0.206837 1.000000
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D 1
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1 0.434602 1.000000
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MAGNESIUM
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S 6
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1 1.478260 0.044288
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2 0.730245 -0.302453
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3 0.310223 0.115083
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4 0.092031 0.665354
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5 0.043335 0.341308
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6 0.019667 0.055695
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S 6
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1 1.478260 0.125665
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2 0.730245 -0.856674
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3 0.310223 1.205157
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4 0.092031 1.223081
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5 0.043335 -1.734563
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6 0.019667 0.022266
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P 6
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1 1.152482 -0.033073
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2 0.480621 -0.143375
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3 0.284194 0.316043
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4 0.114904 0.557585
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5 0.060492 0.303614
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6 0.018183 0.021914
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S 1
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1 0.039990 1.000000
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RUBIDIUM
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S 8
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1 9.767225 -0.072358
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2 7.513250 0.179488
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3 2.694294 -0.499645
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4 0.633389 0.414757
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5 0.409050 0.499081
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6 0.201657 0.319280
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7 0.034640 0.005694
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8 0.015189 -0.001424
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S 8
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1 9.767225 0.016043
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2 7.513250 -0.042332
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3 2.694294 0.132859
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4 0.633389 -0.129005
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5 0.409050 -0.204416
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6 0.201657 -0.199195
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7 0.034640 0.750685
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8 0.015189 0.388186
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S 8
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1 9.767225 -0.085889
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2 7.513250 0.238678
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3 2.694294 -0.867484
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4 0.633389 3.599294
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5 0.409050 -1.879202
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6 0.201657 -1.295026
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7 0.034640 0.244264
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8 0.015189 0.243444
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P 7
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1 6.343477 0.012668
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2 4.879598 0.010587
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3 3.131868 -0.146383
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4 1.246199 0.088865
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5 0.649813 0.443670
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6 0.292612 0.483346
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7 0.122257 0.137563
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P 7
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1 6.343477 0.028803
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2 4.879598 -0.145777
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3 3.131868 0.403476
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4 1.246199 -0.503892
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5 0.649813 -0.939167
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6 0.292612 0.709793
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7 0.122257 0.563643
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P 7
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1 6.343477 0.032476
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2 4.879598 0.039075
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3 3.131868 -0.486709
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4 1.246199 1.556776
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5 0.649813 -0.316928
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6 0.292612 -1.802466
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7 0.122257 1.538441
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D 6
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1 3.634479 -0.002835
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2 0.636322 0.095349
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3 0.192312 0.121831
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4 0.052088 0.294960
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5 0.016287 0.635141
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6 0.005344 0.190060
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D 6
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1 3.634479 -0.018264
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2 0.636322 0.870358
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3 0.192312 0.202742
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4 0.052088 -0.103526
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5 0.016287 -0.156987
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6 0.005344 -0.054265
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S 1
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1 0.398962 1.000000
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P 1
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1 0.248810 1.000000
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D 1
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1 0.376507 1.000000
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HYDROGEN
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S 6
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1 6.359201 0.003784
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2 3.546637 0.022388
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3 1.493442 0.091414
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4 0.551948 0.149980
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5 0.207203 0.375784
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6 0.079234 -0.098638
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S 6
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1 6.359201 0.001940
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2 3.546637 -0.053797
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3 1.493442 -0.088952
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4 0.551948 -0.457785
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5 0.207203 -0.291335
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6 0.079234 -0.540688
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S 1
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1 0.122000 1.000000
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P 1
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1 0.727000 1.000000
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BARIUM
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S 9
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1 7.668827 0.099903
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2 5.899098 -0.539014
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3 4.537768 0.789884
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4 1.939767 -0.919853
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5 0.485416 0.685412
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6 0.316438 0.352069
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7 0.191001 0.313113
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8 0.046602 0.012071
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9 0.019586 0.000195
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S 9
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1 7.668827 -0.020684
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2 5.899098 0.142186
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3 4.537768 -0.235880
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4 1.939767 0.325146
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5 0.485416 -0.241735
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6 0.316438 -0.361947
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7 0.191001 -0.195150
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8 0.046602 0.854162
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9 0.019586 0.372375
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S 9
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1 7.668827 -0.018216
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2 5.899098 -0.083670
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3 4.537768 0.274989
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4 1.939767 -0.559768
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5 0.485416 0.739773
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6 0.316438 1.068059
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7 0.191001 -1.183905
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8 0.046602 -1.686402
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9 0.019586 1.807458
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P 8
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1 5.748216 -0.007820
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2 4.359494 0.025098
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3 2.694811 0.130142
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4 2.054688 -0.371710
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5 1.325476 0.045562
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6 0.533933 0.512549
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7 0.252234 0.522043
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8 0.106579 0.115212
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P 8
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1 5.748216 -0.070208
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2 4.359494 0.228384
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3 2.694811 -1.018839
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4 2.054688 1.622011
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5 1.325476 -0.723284
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6 0.533933 -0.759934
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7 0.252234 -0.102172
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8 0.106579 1.116375
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P 8
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1 5.748216 -0.020008
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2 4.359494 0.102486
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3 2.694811 -1.184510
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4 2.054688 2.482766
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5 1.325476 -1.525193
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6 0.533933 -1.791667
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7 0.252234 3.163544
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8 0.106579 -1.697757
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D 7
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1 1.291237 -0.081526
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2 0.620118 0.242122
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3 0.245894 0.363230
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4 0.100378 0.363001
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5 0.043471 0.279462
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6 0.019366 0.080598
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7 0.005614 0.001495
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D 7
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1 1.291237 -0.226381
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2 0.620118 0.924147
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3 0.245894 0.238044
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4 0.100378 -0.428248
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5 0.043471 -0.294578
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6 0.019366 -0.098393
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7 0.005614 0.000523
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S 1
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1 0.044672 1.000000
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P 1
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1 0.148023 1.000000
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D 1
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1 0.280688 1.000000
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CESIUM
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S 8
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1 8.550325 -0.029241
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2 5.842621 0.098301
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3 1.648331 -0.489131
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4 0.671392 -0.089889
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5 0.400830 0.851669
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6 0.172129 0.479902
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7 0.027883 0.010125
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8 0.012661 -0.003102
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S 8
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1 8.550325 0.007746
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2 5.842621 -0.027891
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3 1.648331 0.158615
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4 0.671392 0.012978
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5 0.400830 -0.331365
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6 0.172129 -0.288264
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7 0.027883 0.824514
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8 0.012661 0.326060
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S 8
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1 8.550325 -0.090949
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2 5.842621 0.250139
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3 1.648331 -1.343357
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4 0.671392 2.095624
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5 0.400830 0.865253
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6 0.172129 -2.085356
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7 0.027883 0.323332
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8 0.012661 0.213379
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P 7
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1 5.889092 -0.000325
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2 3.217760 0.082741
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3 2.244936 -0.211311
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4 0.872867 -0.117777
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5 0.570741 0.476090
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6 0.245890 0.583238
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7 0.102479 0.177461
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P 7
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1 5.889092 0.005847
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2 3.217760 -0.189345
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3 2.244936 0.461426
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4 0.872867 0.084312
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5 0.570741 -1.477717
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6 0.245890 0.496504
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7 0.102479 0.743335
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P 7
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1 5.889092 0.006016
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2 3.217760 -0.338322
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3 2.244936 0.938988
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4 0.872867 -1.750300
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5 0.570741 -0.125834
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6 0.245890 2.355014
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7 0.102479 -1.617844
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D 6
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1 2.495395 0.022198
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2 1.888219 -0.045568
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3 0.402947 0.182091
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4 0.060596 0.380572
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5 0.023404 0.370509
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6 0.009039 0.408565
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D 6
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1 2.495395 0.017088
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2 1.888219 -0.103040
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3 0.402947 0.996033
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4 0.060596 0.008025
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5 0.023404 -0.220790
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6 0.009039 -0.121410
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S 1
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1 0.070711 1.000000
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P 1
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1 0.172591 1.000000
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D 1
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1 0.227673 1.000000
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CALCIUM
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S 8
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1 13.477361 -0.068812
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2 10.366318 0.195841
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3 4.451759 -0.499643
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4 1.034535 0.486822
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5 0.564680 0.488475
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6 0.301117 0.248699
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7 0.067769 0.012110
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8 0.026665 0.000284
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S 8
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1 13.477361 0.015699
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2 10.366318 -0.049635
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3 4.451759 0.145436
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4 1.034535 -0.147502
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5 0.564680 -0.288572
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6 0.301117 -0.173348
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7 0.067769 0.762592
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8 0.026665 0.417691
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S 8
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1 13.477361 -0.006948
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2 10.366318 0.056970
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3 4.451759 -0.266642
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4 1.034535 0.537766
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5 0.564680 0.557346
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6 0.301117 -0.600386
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7 0.067769 -1.666858
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8 0.026665 1.730097
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P 7
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1 7.675629 0.027362
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2 5.900655 -0.084484
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3 2.665766 -0.076649
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4 2.044642 0.276402
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5 0.918736 0.457956
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6 0.421800 0.386995
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7 0.176537 0.089635
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P 7
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1 7.675629 -0.006243
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2 5.900655 0.048318
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3 2.665766 0.507648
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4 2.044642 -1.036016
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5 0.918736 -0.312149
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6 0.421800 0.190137
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7 0.176537 0.856880
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P 7
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1 7.675629 -0.143357
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2 5.900655 0.357390
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3 2.665766 -0.230640
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4 2.044642 -0.669554
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5 0.918736 -0.480028
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6 0.421800 2.213388
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7 0.176537 -1.590456
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D 6
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1 5.262963 0.040805
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2 2.239047 0.180718
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3 0.848828 0.299968
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4 0.301758 0.306863
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5 0.100864 0.372598
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6 0.032751 0.268735
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D 6
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1 5.262963 0.038233
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2 2.239047 0.386451
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3 0.848828 0.541224
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4 0.301758 -0.149400
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5 0.100864 -0.398345
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6 0.032751 -0.278415
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S 1
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1 0.026301 1.000000
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P 1
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1 0.027772 1.000000
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D 1
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1 0.053700 1.000000
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SODIUM
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S 6
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1 1.478260 0.016543
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2 0.730245 -0.070302
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3 0.310223 -0.112523
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4 0.092031 0.249490
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5 0.043335 -0.049536
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6 0.019667 0.919011
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S 6
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1 1.478260 0.047476
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2 0.730245 -0.203137
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3 0.310223 -0.054702
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4 0.092031 0.305867
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5 0.043335 1.913205
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6 0.019667 -1.942172
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P 6
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1 1.191176 0.008098
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2 0.688275 -0.046550
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3 0.158308 -0.009617
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4 0.094423 0.244709
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5 0.036269 0.617743
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6 0.014748 0.251068
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S 1
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1 0.023070 1.000000
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BERYLLIUM
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S 6
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1 1.534946 0.031822
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2 1.126766 -0.284692
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3 0.791542 0.134293
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4 0.178640 0.447713
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5 0.073776 0.501301
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6 0.032780 0.143845
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S 6
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1 1.534946 0.371714
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2 1.126766 -1.460040
|
|
3 0.791542 1.125926
|
|
4 0.178640 1.598045
|
|
5 0.073776 -1.306671
|
|
6 0.032780 -0.328239
|
|
P 3
|
|
1 3.619000 0.029105
|
|
2 0.711000 0.169466
|
|
3 0.195100 0.512969
|
|
S 1
|
|
1 0.058900 1.000000
|
|
|
|
POTASSIUM
|
|
S 8
|
|
1 12.069048 -0.070763
|
|
2 9.279420 0.193428
|
|
3 3.843824 -0.493653
|
|
4 0.980495 0.365802
|
|
5 0.507987 0.597102
|
|
6 0.235140 0.269210
|
|
7 0.038580 0.004569
|
|
8 0.016566 -0.001158
|
|
S 8
|
|
1 12.069048 0.013322
|
|
2 9.279420 -0.039190
|
|
3 3.843824 0.111796
|
|
4 0.980495 -0.089775
|
|
5 0.507987 -0.205832
|
|
6 0.235140 -0.178814
|
|
7 0.038580 0.722698
|
|
8 0.016566 0.404078
|
|
S 8
|
|
1 12.069048 -0.070942
|
|
2 9.279420 0.237264
|
|
3 3.843824 -0.832982
|
|
4 0.980495 2.382744
|
|
5 0.507987 -0.673282
|
|
6 0.235140 -1.321024
|
|
7 0.038580 0.256722
|
|
8 0.016566 0.200108
|
|
P 7
|
|
1 7.064005 0.026186
|
|
2 5.416953 -0.071147
|
|
3 2.711517 -0.143338
|
|
4 2.078824 0.267792
|
|
5 0.854092 0.438107
|
|
6 0.374019 0.435410
|
|
7 0.154283 0.129704
|
|
P 7
|
|
1 7.064005 -0.020278
|
|
2 5.416953 0.058346
|
|
3 2.711517 0.636570
|
|
4 2.078824 -1.049953
|
|
5 0.854092 -0.752403
|
|
6 0.374019 0.731023
|
|
7 0.154283 0.490763
|
|
P 7
|
|
1 7.064005 0.056535
|
|
2 5.416953 -0.182992
|
|
3 2.711517 -0.820658
|
|
4 2.078824 2.129538
|
|
5 0.854092 -0.701656
|
|
6 0.374019 -1.213006
|
|
7 0.154283 1.325680
|
|
D 6
|
|
1 2.800270 0.032813
|
|
2 0.814743 0.081949
|
|
3 0.214162 0.087435
|
|
4 0.052469 0.259192
|
|
5 0.016177 0.660947
|
|
6 0.005297 0.221836
|
|
D 6
|
|
1 2.800270 0.280064
|
|
2 0.814743 0.749156
|
|
3 0.214162 0.132601
|
|
4 0.052469 -0.071315
|
|
5 0.016177 -0.117915
|
|
6 0.005297 -0.046267
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
|
|
HELIUM
|
|
S 6
|
|
1 14.724593 0.035459
|
|
2 5.876024 0.096816
|
|
3 2.184104 0.214521
|
|
4 0.859307 0.340033
|
|
5 0.346900 0.349025
|
|
6 0.140004 0.133138
|
|
S 6
|
|
1 14.724593 -0.057627
|
|
2 5.876024 -0.205015
|
|
3 2.184104 -0.625120
|
|
4 0.859307 -0.249861
|
|
5 0.346900 0.718294
|
|
6 0.140004 0.368902
|
|
S 1
|
|
1 0.297600 1.000000
|
|
P 1
|
|
1 1.275000 1.000000
|
|
|
|
|
|
|