mirror of
https://github.com/pfloos/quack
synced 2024-08-27 22:51:50 +02:00
806 lines
28 KiB
Plaintext
806 lines
28 KiB
Plaintext
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HYDROGEN
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S 4
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1 50.9991780 0.0096605
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2 7.4832181 0.0737289
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3 1.7774676 0.2958581
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4 0.5193295 0.7159053
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S 1
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1 0.1541100 1.0000000
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P 1
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1 0.7500000 1.0000000
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HELIUM
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S 5
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1 33.2619660 0.0208658
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2 7.5616549 0.0970588
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3 221.3880300 0.0027491
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4 2.0855990 0.2807289
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5 0.6143392 0.4742218
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S 1
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1 0.1829212 1.0000000
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P 1
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1 1.1000000 1.0000000
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LITHIUM
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S 7
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1 1455.8197000 -0.0007722
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2 214.4537400 -0.0061131
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3 48.1777910 -0.0313750
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4 13.5056970 -0.1160676
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5 4.2866198 -0.2933913
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6 1.4453245 -0.4575219
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7 0.4859064 -0.2624074
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S 2
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1 0.8347371 0.0751456
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2 0.0676805 -0.6525949
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S 1
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1 0.0254459 1.0000000
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P 1
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1 0.0773000 1.0000000
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D 1
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1 0.1220000 1.0000000
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BERYLLIUM
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S 7
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1 2692.3795000 0.0007506
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2 403.7278600 0.0058046
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3 91.6979450 0.0295766
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4 25.8186030 0.1109887
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5 8.2294920 0.2895556
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6 2.8266847 0.4577717
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7 0.9758994 0.2669943
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S 2
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1 1.9570315 -0.0750801
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2 0.1651979 0.5823485
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S 1
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1 0.0551571 1.0000000
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P 1
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1 0.1665000 1.0000000
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D 1
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1 0.2780000 1.0000000
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BORON
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S 7
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1 3862.5988000 0.0008493
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2 581.4507100 0.0065081
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3 133.1696300 0.0326348
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4 37.9878720 0.1191406
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5 12.3278480 0.3030930
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6 4.3449642 0.4512283
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7 1.5637309 0.2449106
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S 2
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1 3.4966262 -0.0774017
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2 0.3045524 0.5763719
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S 1
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1 0.0962327 1.0000000
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P 5
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1 22.2584550 0.0055288
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2 5.0508636 0.0385616
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3 1.4846512 0.1440193
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4 0.4979771 0.3428421
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5 0.1710900 0.4662248
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P 1
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1 0.0570744 1.0000000
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D 1
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1 0.4000000 1.0000000
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CARBON
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S 7
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1 5784.1571000 0.0008190
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2 869.3035000 0.0062935
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3 198.5116400 0.0317812
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4 56.4299010 0.1172734
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5 18.2854570 0.3034763
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6 6.4487146 0.4535214
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7 2.3418596 0.2430591
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S 2
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1 5.4595328 -0.0778044
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2 0.4781968 0.5714947
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S 1
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1 0.1457301 1.0000000
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P 5
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1 34.2585630 0.0058043
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2 7.8638954 0.0406403
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3 2.3445193 0.1550219
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4 0.7961715 0.3531444
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5 0.2726804 0.4550062
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P 1
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1 0.0892605 1.0000000
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D 1
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1 0.6000000 1.0000000
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NITROGEN
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S 7
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1 8104.1761000 0.0007969
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2 1217.3138000 0.0061289
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3 277.7399300 0.0310471
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4 78.8475980 0.1153682
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5 25.5371610 0.3025738
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6 9.0045711 0.4557913
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7 3.2835278 0.2430208
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S 2
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1 7.8493573 -0.0776364
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2 0.6862239 0.5679815
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S 1
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1 0.2035026 1.0000000
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P 5
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1 49.0146080 -0.0059007
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2 11.3166710 -0.0416444
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3 3.4034053 -0.1610249
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4 1.1611107 -0.3583538
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5 0.3953358 -0.4488415
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P 1
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1 0.1268981 1.0000000
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D 1
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1 0.7000000 1.0000000
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OXYGEN
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S 7
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1 10814.4020000 0.0007809
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2 1623.7532000 0.0060102
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3 370.1827400 0.0305222
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4 104.9747500 0.1140089
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5 33.9844220 0.3019574
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6 11.9843120 0.4571107
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7 4.3859704 0.2432478
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S 2
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1 10.6300340 -0.0787654
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2 0.9398526 0.5706303
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S 1
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1 0.2766213 1.0000000
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P 5
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1 61.5442180 0.0066238
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2 14.2761940 0.0464642
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3 4.3317679 0.1744229
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4 1.4766043 0.3666115
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5 0.4959857 0.4369361
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P 1
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1 0.1544836 1.0000000
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D 1
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1 0.8000000 1.0000000
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FLUORINE
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S 7
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1 13652.1010000 0.0007873
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2 2050.2870000 0.0060550
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3 467.6871200 0.0307289
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4 132.7635000 0.1146453
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5 43.0763810 0.3037706
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6 15.2288280 0.4573067
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7 5.6051180 0.2395779
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S 2
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1 13.8479360 -0.0790345
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2 1.2266886 0.5708482
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S 1
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1 0.3574564 1.0000000
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P 5
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1 78.9617520 0.0067827
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2 18.3478800 0.0478976
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3 5.5871888 0.1793841
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4 1.9018474 0.3692989
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5 0.6333652 0.4332780
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P 1
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1 0.1933455 1.0000000
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D 1
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1 1.0000000 1.0000000
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ALUMINUM
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S 7
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1 36088.1520000 0.0005976
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2 5334.3620000 0.0047091
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3 1199.0892000 0.0245538
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4 334.0744700 0.0967110
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5 106.1290600 0.2768191
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6 36.8828020 0.4645259
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7 13.3326880 0.2814003
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S 3
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1 30.1581280 0.0877714
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2 2.9732774 -0.5715000
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3 1.0163812 -0.5066880
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S 2
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1 1.4907612 0.1340397
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2 0.1693572 -0.6655491
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S 1
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1 0.0617897 1.0000000
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P 6
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1 286.9581500 0.0035185
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2 66.1673080 0.0283355
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3 20.3217950 0.1262028
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4 7.0858235 0.3283870
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5 2.5222104 0.4712921
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6 0.8630686 0.2733518
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P 2
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1 0.3761255 0.2031575
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2 0.1266286 0.5438068
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P 1
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1 0.0426843 1.0000000
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D 1
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1 0.3000000 1.0000000
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SILICON
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S 7
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1 42393.9270000 -0.0005895
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2 6264.1129000 -0.0046483
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3 1407.8552000 -0.0242470
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4 392.2039600 -0.0956786
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5 124.6268800 -0.2748168
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6 43.3672480 -0.4640238
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7 15.7102370 -0.2847122
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S 3
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1 35.2235690 0.0900852
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2 3.5517236 -0.5764525
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3 1.2528818 -0.5002972
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S 2
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1 1.9452047 -0.1507640
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2 0.2368547 0.6746327
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S 1
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1 0.0859243 1.0000000
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P 6
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1 368.5214700 0.0031446
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2 83.6558130 0.0262447
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3 25.6576850 0.1196279
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4 8.9925564 0.3209705
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5 3.2480686 0.4750237
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6 1.1380729 0.2774066
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P 2
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1 0.5284094 0.2291093
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2 0.1831337 0.5483259
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P 1
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1 0.0625550 1.0000000
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D 1
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1 0.4500000 1.0000000
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PHOSPHORUS
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S 7
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1 48863.3540000 -0.0005865
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2 7253.0457000 -0.0046008
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3 1632.6022000 -0.0239864
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4 454.9823000 -0.0947864
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5 144.6226000 -0.2730769
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6 50.3827230 -0.4635665
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7 18.2866900 -0.2875813
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S 3
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1 40.7125200 0.0921010
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2 4.1800189 -0.5820485
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3 1.5111173 -0.4937273
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S 2
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1 2.4442465 -0.1631431
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2 0.3116418 0.6791050
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S 1
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1 0.1120119 1.0000000
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P 6
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1 435.2945700 -0.0030635
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2 101.3544900 -0.0248674
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3 31.4116590 -0.1147112
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4 11.0759770 -0.3153050
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5 4.0461809 -0.4779211
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6 1.4423814 -0.2800161
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P 2
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1 0.7002308 -0.2484220
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2 0.2448107 -0.5548767
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P 1
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1 0.0829896 1.0000000
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D 1
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1 0.5500000 1.0000000
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SULFUR
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S 7
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1 56415.5800000 -0.0005778
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2 8345.2689000 -0.0045513
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3 1876.3041000 -0.0237472
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4 522.7321600 -0.0939807
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5 166.1749100 -0.2715021
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6 57.9454220 -0.4631538
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7 21.0667450 -0.2901939
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S 3
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1 46.6193150 -0.0938901
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2 4.8598910 0.5877892
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3 1.7911819 0.4873486
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S 2
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1 2.9765954 0.1731701
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2 0.3942261 -0.6858736
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S 1
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1 0.1416732 1.0000000
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P 6
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1 520.4203400 -0.00293020
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2 120.4299700 -0.02411078
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3 37.3906240 -0.11217634
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4 13.2484500 -0.31230673
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5 4.8881277 -0.48011094
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6 1.7649320 -0.27939772
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P 2
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1 0.88920670 -0.26593078
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2 0.31032832 -0.54484109
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P 1
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1 0.10306758 1.0000000
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D 1
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1 0.6500000 1.0000000
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CHLORINE
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S 7
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1 63923.6260000 -0.0005741
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2 9525.9870000 -0.0044851
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3 2146.3116000 -0.0233937
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4 598.0274100 -0.0928049
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5 190.0285500 -0.2693196
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6 66.2619630 -0.4629613
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7 24.0966080 -0.2937123
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S 3
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1 52.9332530 0.0954770
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2 5.5923080 -0.5930161
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3 2.0939560 -0.4816896
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S 2
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1 3.5576859 -0.1807501
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2 0.4847469 0.6889594
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S 1
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1 0.1733046 1.0000000
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P 6
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1 583.2011500 -0.0030511
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2 135.4472500 -0.0249121
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3 42.3356250 -0.1147106
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4 15.1542700 -0.3147476
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5 5.6830677 -0.4781012
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6 2.0902390 -0.2717695
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P 2
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1 1.0979970 -0.2785790
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2 0.3822761 -0.5451829
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P 1
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1 0.1249985 1.0000000
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D 1
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1 0.7500000 1.0000000
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ARGON
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S 7
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1 71235.4630000 -0.0005786
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2 10643.4330000 -0.0045044
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3 2402.5448000 -0.0234452
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4 670.3890600 -0.0928603
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5 213.3600100 -0.2691955
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6 74.5580880 -0.4623268
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7 27.1996410 -0.2939969
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S 3
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1 59.6961980 0.0968550
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2 6.3703543 -0.5988462
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3 2.4160646 -0.4755397
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S 2
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1 4.1865047 -0.1864648
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2 0.5830501 0.6902170
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S 1
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1 0.2070069 1.0000000
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P 6
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1 699.4256400 0.0027769
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2 163.5830400 0.0227069
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3 51.1460160 0.1073837
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4 18.2560580 0.3060700
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5 6.8415056 0.4829578
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6 2.5182546 0.2816344
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P 2
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1 1.3256352 0.2885004
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2 0.4621947 0.5434688
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P 1
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1 0.1503712 1.0000000
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D 1
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1 0.8500000 1.0000000
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SCANDIUM
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S 6
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1 40355.9090000 0.0017333
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2 6050.5154000 0.0132789
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3 1372.4765000 0.0663041
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4 385.2470400 0.2281044
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5 124.0319400 0.4713657
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6 42.1194230 0.3633764
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S 3
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1 82.1586980 -0.1008175
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2 9.1349838 0.6005760
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3 3.6000856 0.4731860
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S 3
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1 6.3109738 0.2096618
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2 0.9654948 -0.7088848
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3 0.3789351 -0.4149589
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S 2
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1 0.5339866 -0.1518766
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2 0.0736986 0.7029741
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S 1
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1 0.0287205 1.0000000
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P 5
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1 483.1196600 0.0092716
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2 113.2477300 0.0686349
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3 35.3572540 0.2599716
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4 12.3792040 0.5043357
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5 4.4103725 0.3495890
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P 2
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1 2.2242378 0.3102315
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2 0.8338992 0.5551398
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P 1
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1 0.3034508 1.0000000
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P 1
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1 0.0765000 1.0000000
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D 4
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1 10.6629030 0.0644752
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2 2.7196219 0.2636906
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3 0.7677085 0.4718955
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4 0.1886336 0.5452150
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D 1
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1 0.0360000 1.0000000
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TITANIUM
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S 6
|
||
|
1 44446.8960000 -0.0017276
|
||
|
2 6664.4146000 -0.0132329
|
||
|
3 1511.9865000 -0.0660837
|
||
|
4 424.5507800 -0.2274691
|
||
|
5 136.8002300 -0.4708755
|
||
|
6 46.5145350 -0.3644901
|
||
|
S 3
|
||
|
1 90.6049420 -0.1018126
|
||
|
2 10.1468580 0.6042992
|
||
|
3 4.0277164 0.4694450
|
||
|
S 3
|
||
|
1 7.1270376 -0.2127146
|
||
|
2 1.1031403 0.7104118
|
||
|
3 0.4324495 0.4153307
|
||
|
S 2
|
||
|
1 0.6155752 -0.1526574
|
||
|
2 0.0858581 0.6610350
|
||
|
S 1
|
||
|
1 0.0331033 1.0000000
|
||
|
P 5
|
||
|
1 537.6690300 0.0092080
|
||
|
2 126.3641400 0.0681868
|
||
|
3 39.5713790 0.2591324
|
||
|
4 13.9217500 0.5046390
|
||
|
5 4.9916806 0.3487787
|
||
|
P 2
|
||
|
1 2.5478908 0.3152197
|
||
|
2 0.9597935 0.5534010
|
||
|
P 1
|
||
|
1 0.3502063 1.0000000
|
||
|
P 1
|
||
|
1 0.0855000 1.0000000
|
||
|
D 4
|
||
|
1 13.5200160 -0.0624137
|
||
|
2 3.5074523 -0.2648016
|
||
|
3 1.0220948 -0.4797700
|
||
|
4 0.2627861 -0.5240558
|
||
|
D 1
|
||
|
1 0.0510000 1.0000000
|
||
|
|
||
|
VANADIUM
|
||
|
S 6
|
||
|
1 49145.2580000 -0.0017049
|
||
|
2 7366.1009000 -0.0130685
|
||
|
3 1669.9598000 -0.0654044
|
||
|
4 468.4395900 -0.2259286
|
||
|
5 150.8210000 -0.4704403
|
||
|
6 51.2527760 -0.3670273
|
||
|
S 3
|
||
|
1 99.4801800 -0.1027169
|
||
|
2 11.2132640 0.6076980
|
||
|
3 4.4778252 0.4660731
|
||
|
S 3
|
||
|
1 7.9913350 -0.2147809
|
||
|
2 1.2468158 0.7109044
|
||
|
3 0.4873934 0.4162709
|
||
|
S 2
|
||
|
1 0.6908890 -0.1490260
|
||
|
2 0.0969866 0.6330897
|
||
|
S 1
|
||
|
1 0.0367640 1.0000000
|
||
|
P 5
|
||
|
1 595.1270700 -0.0091589
|
||
|
2 140.0039700 -0.0679657
|
||
|
3 43.9413770 -0.2588992
|
||
|
4 15.5269520 -0.5050116
|
||
|
5 5.5992158 -0.3473443
|
||
|
P 2
|
||
|
1 2.8892723 -0.3191486
|
||
|
2 1.0908884 -0.5518365
|
||
|
P 1
|
||
|
1 0.3981297 1.0000000
|
||
|
P 1
|
||
|
1 0.0951000 1.0000000
|
||
|
D 4
|
||
|
1 16.2204730 -0.0616386
|
||
|
2 4.2547424 -0.2668608
|
||
|
3 1.2617714 -0.4844443
|
||
|
4 0.3315145 -0.5111355
|
||
|
D 1
|
||
|
1 0.0640000 1.0000000
|
||
|
|
||
|
CHROMIUM
|
||
|
S 6
|
||
|
1 52778.7450000 0.0017354
|
||
|
2 7918.3017000 0.0132775
|
||
|
3 1798.4871000 0.0661906
|
||
|
4 505.9200500 0.2273848
|
||
|
5 163.5005800 0.4700728
|
||
|
6 55.8176340 0.3647653
|
||
|
S 3
|
||
|
1 108.8041200 0.1035171
|
||
|
2 12.3273870 -0.6115169
|
||
|
3 4.9462295 -0.4623066
|
||
|
S 3
|
||
|
1 8.9020446 0.2161901
|
||
|
2 1.3966976 -0.7109203
|
||
|
3 0.5440141 -0.4173588
|
||
|
S 2
|
||
|
1 0.7773661 0.1468721
|
||
|
2 0.1070358 -0.6148496
|
||
|
S 1
|
||
|
1 0.0399077 1.0000000
|
||
|
P 5
|
||
|
1 661.7120400 -0.0089894
|
||
|
2 155.3130200 -0.0672768
|
||
|
3 48.7430800 -0.2579756
|
||
|
4 17.2660830 -0.5055800
|
||
|
5 6.2507652 -0.3471414
|
||
|
P 2
|
||
|
1 3.2504865 -0.3220208
|
||
|
2 1.2284088 -0.5504777
|
||
|
P 1
|
||
|
1 0.4478437 1.0000000
|
||
|
P 1
|
||
|
1 0.1051000 1.0000000
|
||
|
D 4
|
||
|
1 18.8329730 -0.0617040
|
||
|
2 4.9791203 -0.2701080
|
||
|
3 1.4918696 -0.4880989
|
||
|
4 0.3958512 -0.5011105
|
||
|
D 1
|
||
|
1 0.0750000 1.0000000
|
||
|
|
||
|
MANGANESE
|
||
|
S 6
|
||
|
1 58745.6920000 0.0016835
|
||
|
2 8803.0393000 0.0129103
|
||
|
3 1994.9330000 0.0647226
|
||
|
4 559.3536300 0.2242657
|
||
|
5 180.1227000 0.4696949
|
||
|
6 61.2621340 0.3698049
|
||
|
S 3
|
||
|
1 118.5280300 0.1042770
|
||
|
2 13.5049460 -0.6140001
|
||
|
3 5.4431834 -0.4598971
|
||
|
S 3
|
||
|
1 9.8569553 0.2175547
|
||
|
2 1.5552163 -0.7108859
|
||
|
3 0.6046178 -0.4183703
|
||
|
S 2
|
||
|
1 0.8629655 0.1437611
|
||
|
2 0.1167188 -0.6009008
|
||
|
S 1
|
||
|
1 0.0428591 1.0000000
|
||
|
P 5
|
||
|
1 740.9276800 -0.0086420
|
||
|
2 173.9131300 -0.0652249
|
||
|
3 54.5184910 -0.2540417
|
||
|
4 19.3004140 -0.5061519
|
||
|
5 6.9893098 -0.3514232
|
||
|
P 2
|
||
|
1 3.6326196 -0.3248359
|
||
|
2 1.3738297 -0.5496415
|
||
|
P 1
|
||
|
1 0.5014289 1.0000000
|
||
|
P 1
|
||
|
1 0.1129000 1.0000000
|
||
|
D 4
|
||
|
1 21.2579580 0.0630275
|
||
|
2 5.6579946 0.2754061
|
||
|
3 1.7029455 0.4916845
|
||
|
4 0.4518869 0.4914830
|
||
|
D 1
|
||
|
1 0.0820000 1.0000000
|
||
|
|
||
|
IRON
|
||
|
S 6
|
||
|
1 61430.2270000 0.0017559
|
||
|
2 9222.1760000 0.0134169
|
||
|
3 2097.5969000 0.0666954
|
||
|
4 591.4904000 0.2282051
|
||
|
5 191.8606200 0.4694499
|
||
|
6 65.8263280 0.3635569
|
||
|
S 3
|
||
|
1 128.7407400 -0.1049168
|
||
|
2 14.7181330 0.6179619
|
||
|
3 5.9507543 0.4560093
|
||
|
S 3
|
||
|
1 10.8598790 0.2184917
|
||
|
2 1.7194471 -0.7113310
|
||
|
3 0.6664532 -0.4186947
|
||
|
S 2
|
||
|
1 0.9754761 -0.1441054
|
||
|
2 0.1231143 0.5958134
|
||
|
S 1
|
||
|
1 0.0448795 1.0000000
|
||
|
P 5
|
||
|
1 780.6203000 -0.0091217
|
||
|
2 184.0062200 -0.0680040
|
||
|
3 58.0844670 -0.2597681
|
||
|
4 20.7597950 -0.5060138
|
||
|
5 7.5934515 -0.3419082
|
||
|
P 2
|
||
|
1 4.0279173 -0.3272962
|
||
|
2 1.5264700 -0.5481500
|
||
|
P 1
|
||
|
1 0.5573702 1.0000000
|
||
|
P 1
|
||
|
1 0.1210000 1.0000000
|
||
|
D 4
|
||
|
1 23.9293160 -0.0634921
|
||
|
2 6.3999013 -0.2783913
|
||
|
3 1.9317417 -0.4938195
|
||
|
4 0.5115279 -0.4862694
|
||
|
D 1
|
||
|
1 0.0900000 1.0000000
|
||
|
|
||
|
COBALT
|
||
|
S 6
|
||
|
1 67981.0420000 -0.0017024
|
||
|
2 10193.4280000 -0.0130386
|
||
|
3 2313.1814000 -0.0651880
|
||
|
4 650.0777900 -0.2250290
|
||
|
5 210.0601500 -0.4691457
|
||
|
6 71.7744980 -0.3686586
|
||
|
S 3
|
||
|
1 139.3222100 0.1055578
|
||
|
2 16.0027860 -0.6200954
|
||
|
3 6.4919353 -0.4539725
|
||
|
S 3
|
||
|
1 11.9103940 -0.2191273
|
||
|
2 1.8904105 0.7114201
|
||
|
3 0.7302278 0.4192248
|
||
|
S 2
|
||
|
1 1.0586020 0.1392893
|
||
|
2 0.1300905 -0.5864315
|
||
|
S 1
|
||
|
1 0.0468530 1.0000000
|
||
|
P 5
|
||
|
1 852.7913900 -0.0090266
|
||
|
2 201.0696400 -0.0675098
|
||
|
3 63.5213450 -0.2590251
|
||
|
4 22.7486490 -0.5063919
|
||
|
5 8.3427755 -0.3418521
|
||
|
P 2
|
||
|
1 4.4476087 -0.3289535
|
||
|
2 1.6858780 -0.5472994
|
||
|
P 1
|
||
|
1 0.6151209 1.0000000
|
||
|
P 1
|
||
|
1 0.1266000 1.0000000
|
||
|
D 4
|
||
|
1 26.5324690 -0.0644759
|
||
|
2 7.1258945 -0.2823659
|
||
|
3 2.1547673 -0.4956536
|
||
|
4 0.5688600 -0.4806519
|
||
|
D 1
|
||
|
1 0.0970000 1.0000000
|
||
|
|
||
|
NICKEL
|
||
|
S 6
|
||
|
1 72509.0420000 -0.0017208
|
||
|
2 10879.1760000 -0.0131637
|
||
|
3 2471.6460000 -0.0656567
|
||
|
4 695.8260600 -0.2259027
|
||
|
5 225.3750400 -0.4689157
|
||
|
6 77.2401580 -0.3672841
|
||
|
S 3
|
||
|
1 150.3641200 0.1061216
|
||
|
2 17.3310920 -0.6228997
|
||
|
3 7.0488555 -0.4512631
|
||
|
S 3
|
||
|
1 13.0063960 -0.2195590
|
||
|
2 2.0682821 0.7111742
|
||
|
3 0.7963434 0.4199687
|
||
|
S 2
|
||
|
1 1.1407612 0.1345042
|
||
|
2 0.1364956 -0.5791179
|
||
|
S 1
|
||
|
1 0.0486402 1.0000000
|
||
|
P 5
|
||
|
1 925.3782300 0.0089808
|
||
|
2 218.3791800 0.0672568
|
||
|
3 69.0758940 0.2587199
|
||
|
4 24.7941860 0.5067080
|
||
|
5 9.1177270 0.3412531
|
||
|
P 2
|
||
|
1 4.8865556 0.3302654
|
||
|
2 1.8520568 0.5465753
|
||
|
P 1
|
||
|
1 0.6748905 1.0000000
|
||
|
P 1
|
||
|
1 0.1351000 1.0000000
|
||
|
D 4
|
||
|
1 29.2296590 -0.0653953
|
||
|
2 7.8789145 -0.2860130
|
||
|
3 2.3861160 -0.4971564
|
||
|
4 0.6282437 -0.4756369
|
||
|
D 1
|
||
|
1 0.1040000 1.0000000
|
||
|
|
||
|
COPPER
|
||
|
S 6
|
||
|
1 80289.6200000 -0.0016562
|
||
|
2 12027.3380000 -0.0127093
|
||
|
3 2724.2575000 -0.0638518
|
||
|
4 763.5617300 -0.2221154
|
||
|
5 246.0645900 -0.4686049
|
||
|
6 83.8683630 -0.3733793
|
||
|
S 3
|
||
|
1 161.7972600 0.1066759
|
||
|
2 18.7253750 -0.6245943
|
||
|
3 7.6364165 -0.4496724
|
||
|
S 3
|
||
|
1 14.1508290 -0.2198077
|
||
|
2 2.2528304 0.7108760
|
||
|
3 0.8644886 0.4206571
|
||
|
S 2
|
||
|
1 1.2230963 0.1303169
|
||
|
2 0.1429771 -0.5708601
|
||
|
S 1
|
||
|
1 0.0504603 1.0000000
|
||
|
P 5
|
||
|
1 1002.9745000 0.0089143
|
||
|
2 236.6253000 0.0669704
|
||
|
3 74.8923210 0.2584147
|
||
|
4 26.9312520 0.5070620
|
||
|
5 9.9267759 0.3407511
|
||
|
P 2
|
||
|
1 5.3446648 0.3313745
|
||
|
2 2.0247480 0.5459871
|
||
|
P 1
|
||
|
1 0.7366331 1.0000000
|
||
|
P 1
|
||
|
1 0.1410000 1.0000000
|
||
|
D 4
|
||
|
1 31.8126670 -0.0668891
|
||
|
2 8.6058716 -0.2907401
|
||
|
3 2.6093411 -0.4984194
|
||
|
4 0.6852135 -0.4697251
|
||
|
D 1
|
||
|
1 0.1100000 1.0000000
|
||
|
|
||
|
ZINC
|
||
|
S 6
|
||
|
1 82904.2200000 -0.0017313
|
||
|
2 12444.2320000 -0.0132328
|
||
|
3 2829.8529000 -0.0658901
|
||
|
4 797.8928800 -0.2261988
|
||
|
5 259.0647300 -0.4683911
|
||
|
6 89.0795120 -0.3669156
|
||
|
S 3
|
||
|
1 173.6817200 -0.1071624
|
||
|
2 20.1664970 0.6264982
|
||
|
3 8.2470819 0.4478206
|
||
|
S 3
|
||
|
1 15.3165840 -0.2212375
|
||
|
2 2.4557493 0.7091911
|
||
|
3 0.9548777 0.4224147
|
||
|
S 2
|
||
|
1 1.4100034 -0.1404652
|
||
|
2 0.1693441 0.6012745
|
||
|
S 1
|
||
|
1 0.0592210 1.0000000
|
||
|
P 5
|
||
|
1 1085.1785000 0.0088260
|
||
|
2 256.1809300 0.0664455
|
||
|
3 81.1402530 0.2574246
|
||
|
4 29.2225200 0.5071455
|
||
|
5 10.7936950 0.3414356
|
||
|
P 2
|
||
|
1 5.8412904 0.3312125
|
||
|
2 2.2263660 0.5463761
|
||
|
P 1
|
||
|
1 0.8211640 1.0000000
|
||
|
P 1
|
||
|
1 0.1690000 1.0000000
|
||
|
D 4
|
||
|
1 38.0934670 -0.0606966
|
||
|
2 10.4237560 -0.2760500
|
||
|
3 3.2532521 -0.4982638
|
||
|
4 0.9097529 -0.4689898
|
||
|
D 1
|
||
|
1 0.1720000 1.0000000
|
||
|
|
||
|
|