mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
402 lines
12 KiB
Plaintext
402 lines
12 KiB
Plaintext
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HYDROGEN
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S 2
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1 13.01072961 0.13140985
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2 1.96226117 0.92113973
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S 2
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1 0.44453873 0.52276833
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2 0.12194975 0.54767537
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HELIUM
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S 2
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1 38.35494849 0.14069699
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2 5.76890973 0.91521787
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S 2
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1 1.23994099 0.51813571
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2 0.29757820 0.56557984
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LITHIUM
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S 4
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1 6.22125269 0.78078507
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2 22.26326619 0.24241842
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3 97.91236393 0.05071977
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4 651.92839884 0.00665110
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S 2
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1 0.6332111 0.4493916
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2 1.9317406 0.6032110
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P 2
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1 0.6332111 0.9782011
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2 1.9317406 0.0311949
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S 2
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1 0.0724516 0.5053142
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2 0.0281069 0.5343244
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P 2
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1 0.0724516 0.5607442
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2 0.0281069 0.5041073
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BERYLLIUM
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S 4
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1 1281.42397277 0.00638749
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2 192.45605825 0.04892235
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3 43.77835437 0.23614153
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4 12.28075755 0.78695107
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S 2
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1 3.8605221 0.5829254
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2 1.2886152 0.4686491
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P 2
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1 3.8605221 0.0490595
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2 1.2886152 0.9651129
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S 2
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1 0.1803211 0.4747599
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2 0.0590865 0.5785516
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P 2
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1 0.1803211 0.6556898
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2 0.0590865 0.4276269
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BORON
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S 4
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1 14.79897262 0.77662984
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2 53.13843475 0.24686659
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3 233.85790611 0.05163985
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4 1556.51868555 0.00681146
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S 2
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1 4.5729469 0.7318617
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2 1.4651351 0.3145084
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P 2
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1 4.5729469 0.2130000
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2 1.4651351 0.8427725
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S 2
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1 0.3951872 0.4119663
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2 0.1115842 0.6519406
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P 2
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1 0.3951872 0.5213535
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2 0.1115842 0.5875077
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CARBON
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S 4
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1 2324.66403640 0.00663675
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2 349.22183834 0.05032142
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3 79.30064261 0.24296909
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4 22.00625885 0.78100128
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S 2
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1 2.0355583 0.2977252
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2 6.7042043 0.7508876
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P 2
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1 2.0355583 0.8331265
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2 6.7042043 0.2307614
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S 2
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1 0.1660944 0.6202031
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2 0.5944799 0.4464955
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P 2
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1 0.1660944 0.5650697
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2 0.5944799 0.5457846
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NITROGEN
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S 4
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1 3386.19941553 0.00641147
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2 508.59363913 0.04868181
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3 115.40912068 0.23762421
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4 31.91269701 0.78678387
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S 2
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1 2.8366964 0.3040602
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2 9.6071525 0.7472116
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P 2
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1 2.8366964 0.8351146
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2 9.6071525 0.2312800
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S 2
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1 0.2325638 0.6084392
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2 0.8408824 0.4597622
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P 2
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1 0.2325638 0.5526279
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2 0.8408824 0.5597836
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OXYGEN
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S 4
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1 4530.85789482 0.00629477
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2 680.44844407 0.04781525
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3 154.30182625 0.23478343
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4 42.51652760 0.78995730
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S 2
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1 12.6632599 0.7578720
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2 3.6103608 0.2949348
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P 2
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1 12.6632599 0.2311675
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2 3.6103608 0.8382198
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S 2
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1 1.0750598 0.5134954
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2 0.2913296 0.5580519
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P 2
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1 1.0750598 0.5643707
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2 0.2913296 0.5510987
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FLUORINE
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S 4
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1 5968.40531277 0.00615808
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2 896.22492628 0.04681854
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3 203.09522485 0.23139253
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4 55.77547708 0.79364873
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S 2
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1 4.6027811 0.2970974
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2 16.4624365 0.7573727
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P 2
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1 4.6027811 0.8412919
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2 16.4624365 0.2293523
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S 2
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1 0.3637554 0.5353187
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2 1.3640929 0.5379498
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P 2
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1 0.3637554 0.5474636
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2 1.3640929 0.5704022
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NEON
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S 4
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1 7685.45939082 0.79717471
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2 1153.90851265 0.22813533
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3 261.31379877 0.04587396
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4 71.53455115 0.00602839
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S 2
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1 20.9439475 0.7532955
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2 5.7822049 0.3027628
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P 2
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1 20.9439475 0.2271806
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2 5.7822049 0.8440254
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S 2
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1 1.7042004 0.5484446
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2 0.4490377 0.5259749
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P 2
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1 1.7042004 0.5753751
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2 0.4490377 0.5442607
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SODIUM
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S 4
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1 59005.87155763 0.00473939
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2 8843.17387951 0.03779888
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3 2008.73059640 0.19013983
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4 561.94736148 0.83239318
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S 4
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1 176.5722672 0.1226989
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2 60.1103246 0.3167733
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3 21.9587185 0.4707106
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4 8.2902129 0.2096890
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P 4
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1 176.5722672 0.0136228
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2 60.1103246 0.0559976
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3 21.9587185 0.2458706
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4 8.2902129 0.7716632
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S 3
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1 3.1369111 0.1587859
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2 1.1623525 0.7083180
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3 0.4171313 0.1868763
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P 3
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1 3.1369111 0.4099224
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2 1.1623525 0.4832793
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3 0.4171313 0.2477755
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S 1
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1 0.0416068 1.0000000
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P 1
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1 0.0416068 1.0000000
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MAGNESIUM
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S 4
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1 72842.35243521 0.00470575
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2 10916.45507428 0.03764326
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3 2479.23513566 0.18879433
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4 692.83977420 0.83367701
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S 4
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1 217.0903788 0.1188871
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2 73.6784602 0.3113488
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3 26.8830790 0.4717284
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4 10.1758059 0.2178335
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P 4
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1 217.0903788 0.0133111
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2 73.6784602 0.0555474
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3 26.8830790 0.2461046
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4 10.1758059 0.7715388
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S 3
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1 3.8880574 0.1453501
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2 1.4842146 0.7266953
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3 0.5645307 0.1744478
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P 3
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1 3.8880574 0.4284675
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2 1.4842146 0.4810072
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3 0.5645307 0.2179877
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S 1
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1 0.0708322 1.0000000
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P 1
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1 0.0708322 1.0000000
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ALUMINUM
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S 4
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1 62847.68542369 0.00475706
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2 9420.16948493 0.03784895
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3 2138.10104481 0.19058192
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4 595.28581279 0.83227640
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S 4
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1 184.4777021 0.1703426
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2 61.5733733 0.4072904
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3 22.1491792 0.4473109
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4 7.8443532 0.0886034
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P 4
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1 184.4777021 0.0148341
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2 61.5733733 0.0588009
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3 22.1491792 0.2651506
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4 7.8443532 0.7596923
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S 2
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1 2.8455438 0.5718592
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2 1.0270284 0.4732452
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P 2
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1 2.8455438 0.6363301
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2 1.0270284 0.4352139
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S 2
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1 0.1999730 0.4559291
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2 0.0642240 0.5986403
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P 2
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1 0.1999730 0.4834448
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2 0.0642240 0.6057942
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SILICON
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S 4
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1 77268.41073923 0.00471727
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2 11581.04064378 0.03765241
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3 2628.14424648 0.18908175
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4 731.10993167 0.83369708
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S 4
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1 226.1265206 0.1610288
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2 75.3450220 0.3941669
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3 27.0908642 0.4578323
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4 9.6842061 0.1016937
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P 4
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1 226.1265206 0.0143163
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2 75.3450220 0.0581309
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3 27.0908642 0.2628431
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4 9.6842061 0.7612441
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S 2
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1 3.5630530 0.5334106
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2 1.3210938 0.5098776
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P 2
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1 3.5630530 0.6397580
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2 1.3210938 0.4280609
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S 2
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1 0.2954805 0.4421500
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2 0.0929931 0.6137126
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P 2
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1 0.2954805 0.5146211
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2 0.0929931 0.5784446
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PHOSPHORUS
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S 4
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1 92357.70879877 0.00468580
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2 13842.04110935 0.03749475
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3 3140.72424901 0.18789116
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4 872.93283981 0.83483671
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S 4
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1 269.4195861 0.1551819
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2 89.5849593 0.3860613
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3 32.1873117 0.4639498
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4 11.5763431 0.1101390
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P 4
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1 269.4195861 0.0139519
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2 89.5849593 0.0577296
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3 32.1873117 0.2615857
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4 11.5763431 0.7620385
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S 2
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1 4.3027893 0.5134948
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2 1.6297293 0.5280782
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P 2
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1 4.3027893 0.6477859
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2 1.6297293 0.4168122
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S 2
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1 0.4006409 0.4350584
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2 0.1255322 0.6209085
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P 2
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1 0.4006409 0.5381355
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2 0.1255322 0.5559010
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SULFUR
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S 4
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1 105207.77721164 0.00466626
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2 15767.60700913 0.03738270
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3 3576.84913332 0.18716417
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4 992.96958124 0.83557729
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S 4
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1 305.5446294 0.1563136
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2 101.2488590 0.3900735
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3 36.3191855 0.4627498
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4 13.0656717 0.1057229
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P 4
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1 305.5446294 0.0138950
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2 101.2488590 0.0581229
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3 36.3191855 0.2632335
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4 13.0656717 0.7604021
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S 2
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1 4.8771489 0.5422624
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2 1.8794445 0.4978607
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P 2
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1 4.8771489 0.6744959
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2 1.8794445 0.3860830
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S 2
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1 0.4998451 0.4784587
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2 0.1519600 0.5816080
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P 2
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1 0.4998451 0.5649462
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2 0.1519600 0.5333847
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CHLORINE
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S 4
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1 117980.86046310 0.00465032
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2 17681.61590091 0.03728028
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3 4010.11959383 0.18659505
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4 1111.87202959 0.83618135
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S 4
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1 341.0574740 0.1588526
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2 112.6038045 0.3965106
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3 40.3147357 0.4599213
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4 14.4871015 0.0989003
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P 4
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1 341.0574740 0.0138855
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2 112.6038045 0.0586718
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3 40.3147357 0.2651769
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4 14.4871015 0.7585583
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S 2
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1 5.4173765 0.5836808
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2 2.1070388 0.4551476
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P 2
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1 5.4173765 0.7052671
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2 2.1070388 0.3515798
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S 2
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1 0.6031114 0.5091668
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2 0.1819077 0.5521544
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P 2
|
||
|
|
1 0.6031114 0.5920643
|
||
|
|
2 0.1819077 0.5068226
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 4
|
||
|
|
1 131046.47324332 0.00463624
|
||
|
|
2 19639.52538669 0.03718266
|
||
|
|
3 4453.13641931 0.18611062
|
||
|
|
4 1233.16552904 0.83671117
|
||
|
|
S 4
|
||
|
|
1 377.0737869 0.1619051
|
||
|
|
2 124.0361793 0.4037553
|
||
|
|
3 44.3153241 0.4562757
|
||
|
|
4 15.9007400 0.0914914
|
||
|
|
P 4
|
||
|
|
1 377.0737869 0.0138856
|
||
|
|
2 124.0361793 0.0592987
|
||
|
|
3 44.3153241 0.2670314
|
||
|
|
4 15.9007400 0.7567962
|
||
|
|
S 2
|
||
|
|
1 5.9481629 0.6304498
|
||
|
|
2 2.3138920 0.4070714
|
||
|
|
P 2
|
||
|
|
1 5.9481629 0.7371651
|
||
|
|
2 2.3138920 0.3163721
|
||
|
|
S 2
|
||
|
|
1 0.7074051 0.4777357
|
||
|
|
2 0.2141649 0.5248880
|
||
|
|
P 2
|
||
|
|
1 0.7074051 0.6193969
|
||
|
|
2 0.2141649 0.5361868
|
||
|
|
|
||
|
|
|