mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
516 lines
16 KiB
Plaintext
516 lines
16 KiB
Plaintext
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HYDROGEN
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S 3
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1 33.6400000 0.0253740
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2 5.0580000 0.1896840
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3 1.1470000 0.8529330
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S 1
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1 0.3211000 1.0000000
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S 1
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1 0.1013000 1.0000000
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P 1
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1 1.0000000 1.0000000
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BERYLLIUM
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S 6
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1 3630.0000000 0.0008390
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2 532.3000000 0.0067350
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3 117.8000000 0.0357260
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4 32.6600000 0.1386350
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5 10.4800000 0.3853990
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6 3.6680000 0.5476880
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S 2
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1 3.6680000 0.2134060
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2 1.3540000 0.8146920
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S 1
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1 0.3890000 1.0000000
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S 1
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1 0.1502000 1.0000000
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S 1
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1 0.0524100 1.0000000
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P 3
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1 3.2020000 0.0529120
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2 0.6923000 0.2676590
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3 0.2016000 0.7920850
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P 1
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1 0.1183000 1.0000000
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P 1
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1 0.0694000 1.0000000
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D 1
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1 0.3200000 1.0000000
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BORON
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S 6
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1 6250.0000000 0.0007980
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2 916.1000000 0.0064100
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3 202.2000000 0.0342990
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4 55.8300000 0.1354870
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5 17.8600000 0.3885320
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6 6.2530000 0.5477580
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S 2
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1 6.2530000 0.2326430
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2 2.3120000 0.7972190
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S 1
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1 0.6824000 1.0000000
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S 1
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1 0.2604000 1.0000000
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S 1
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1 0.0894000 1.0000000
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P 4
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1 15.4600000 0.0168220
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2 3.4830000 0.1008780
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3 1.0660000 0.3368950
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4 0.3928000 0.6723170
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P 1
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1 0.1503000 1.0000000
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P 1
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1 0.0572200 1.0000000
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D 1
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1 0.5000000 1.0000000
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CARBON
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S 6
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1 9471.0000000 0.0007760
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2 1398.0000000 0.0062180
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3 307.5000000 0.0335750
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4 84.5400000 0.1342780
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5 26.9100000 0.3936680
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6 9.4090000 0.5441690
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S 2
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1 9.4090000 0.2480750
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2 3.5000000 0.7828440
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S 1
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1 1.0680000 1.0000000
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S 1
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1 0.4002000 1.0000000
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S 1
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1 0.1351000 1.0000000
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P 4
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1 25.3700000 0.0162950
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2 5.7760000 0.1020980
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3 1.7870000 0.3402280
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4 0.6577000 0.6682690
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P 1
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1 0.2480000 1.0000000
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P 1
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1 0.0910600 1.0000000
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D 1
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1 0.7200000 1.0000000
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NITROGEN
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S 6
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1 13520.0000000 0.0007600
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2 1999.0000000 0.0060760
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3 440.0000000 0.0328470
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4 120.9000000 0.1323960
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5 38.4700000 0.3932610
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6 13.4600000 0.5463390
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S 2
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1 13.4600000 0.2520360
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2 4.9930000 0.7793850
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S 1
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1 1.5690000 1.0000000
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S 1
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1 0.5800000 1.0000000
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S 1
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1 0.1923000 1.0000000
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P 4
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1 35.9100000 0.0169160
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2 8.4800000 0.1022000
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3 2.7060000 0.3381340
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4 0.9921000 0.6692810
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P 1
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1 0.3727000 1.0000000
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P 1
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1 0.1346000 1.0000000
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D 1
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1 0.9800000 1.0000000
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OXYGEN
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S 6
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1 18050.0000000 0.0007570
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2 2660.0000000 0.0060660
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3 585.7000000 0.0327820
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4 160.9000000 0.1326090
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5 51.1600000 0.3968390
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6 17.9000000 0.5425720
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S 2
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1 17.9000000 0.2624900
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2 6.6390000 0.7698280
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S 1
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1 2.0770000 1.0000000
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S 1
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1 0.7736000 1.0000000
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S 1
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1 0.2558000 1.0000000
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P 4
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1 49.8300000 0.0163580
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2 11.4900000 0.1064530
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3 3.6090000 0.3493020
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4 1.3210000 0.6571830
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P 1
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1 0.4821000 1.0000000
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P 1
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1 0.1651000 1.0000000
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D 1
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1 1.2800000 1.0000000
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FLUORINE
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S 6
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1 23340.0000000 0.0007570
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2 3431.0000000 0.0060810
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3 757.7000000 0.0326360
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4 209.2000000 0.1317040
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5 66.7300000 0.3962400
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6 23.3700000 0.5436720
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S 2
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1 23.3700000 0.2648930
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2 8.6240000 0.7679250
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S 1
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1 2.6920000 1.0000000
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S 1
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1 1.0090000 1.0000000
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S 1
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1 0.3312000 1.0000000
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P 4
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1 65.6600000 0.0160370
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2 15.2200000 0.1056970
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3 4.7880000 0.3502270
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4 1.7320000 0.6581950
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P 1
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1 0.6206000 1.0000000
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P 1
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1 0.2070000 1.0000000
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D 1
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1 1.6200000 1.0000000
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NEON
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S 6
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1 28660.0000000 0.0007670
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2 4263.0000000 0.0060680
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3 946.8000000 0.0324740
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4 261.5000000 0.1314680
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5 83.3400000 0.3977230
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6 29.1700000 0.5424910
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S 2
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1 29.1700000 0.2690650
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2 10.7600000 0.7641210
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S 1
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1 3.3430000 1.0000000
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S 1
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1 1.2410000 1.0000000
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S 1
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1 0.4063000 1.0000000
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P 4
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1 84.8400000 0.0155500
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2 19.7100000 0.1030110
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3 6.2190000 0.3492150
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4 2.2110000 0.6628390
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P 1
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1 0.7853000 1.0000000
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P 1
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1 0.2566000 1.0000000
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D 1
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1 2.0000000 1.0000000
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SODIUM
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S 6
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1 36166.4000000 0.0010320
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2 5372.5800000 0.0080710
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3 1213.2100000 0.0421290
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4 339.6200000 0.1697890
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5 109.5500000 0.5146210
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6 38.7770000 0.3798170
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S 3
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1 38.7770000 0.3747620
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2 14.5760000 0.5757690
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3 5.2699000 0.1129330
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S 1
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1 1.8278000 1.0000000
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S 1
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1 0.6199000 1.0000000
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S 1
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1 0.0572000 1.0000000
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S 1
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1 0.0240000 1.0000000
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P 4
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1 144.6450000 0.0114850
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2 33.9070000 0.0823830
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3 10.6290000 0.3196580
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4 3.8239000 0.7012950
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P 2
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1 1.4443000 0.6385060
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2 0.5526000 0.4253650
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P 1
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1 0.1887000 1.0000000
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P 1
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1 0.0465000 1.0000000
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P 1
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1 0.0163000 1.0000000
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D 1
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1 0.1570000 1.0000000
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MAGNESIUM
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S 6
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1 43866.5000000 0.0009180
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2 6605.3700000 0.0070470
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3 1513.2600000 0.0359410
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4 432.3170000 0.1414610
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5 142.1490000 0.4267640
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6 51.3980000 0.4979750
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S 3
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1 51.3980000 0.2513550
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2 19.9200000 0.6186710
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3 8.0247000 0.1884170
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S 1
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1 2.5082000 1.0000000
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S 1
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1 0.8715000 1.0000000
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S 1
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1 0.1082000 1.0000000
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S 1
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1 0.0401000 1.0000000
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P 4
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1 193.8540000 0.0101880
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2 45.4420000 0.0753600
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3 14.1860000 0.3074190
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4 5.0575000 0.7175750
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P 2
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1 1.8886000 0.6673390
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2 0.7227000 0.3946490
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P 1
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1 0.2364000 1.0000000
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P 1
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1 0.0934000 1.0000000
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P 1
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1 0.0348000 1.0000000
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D 1
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1 0.2340000 1.0000000
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ALUMINUM
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S 6
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1 54866.4900000 0.0008390
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2 8211.7700000 0.0065270
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3 1866.1800000 0.0336660
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4 531.1290000 0.1329020
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5 175.1180000 0.4012660
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6 64.0055000 0.5313380
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S 3
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1 64.0055000 0.2023050
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2 25.2925000 0.6247900
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3 10.5349000 0.2274390
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S 1
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1 3.2067000 1.0000000
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S 1
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1 1.1526000 1.0000000
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S 1
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1 0.1767000 1.0000000
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S 1
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1 0.0652000 1.0000000
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P 4
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1 259.2840000 0.0094480
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2 61.0769000 0.0709740
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3 19.3032000 0.2956360
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4 7.0109000 0.7282190
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P 2
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1 2.6739000 0.6444670
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2 1.0366000 0.4174130
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P 1
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1 0.3168000 1.0000000
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P 1
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1 0.1143000 1.0000000
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P 1
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1 0.0414000 1.0000000
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D 1
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1 0.3110000 1.0000000
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SILICON
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S 6
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1 69379.2300000 0.0007570
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2 10354.9400000 0.0059320
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3 2333.8800000 0.0310880
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4 657.1400000 0.1249670
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5 214.3000000 0.3868970
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6 77.6290000 0.5548880
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S 3
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1 77.6290000 0.1778810
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2 30.6310000 0.6277650
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3 12.8010000 0.2476230
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S 1
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1 3.9269000 1.0000000
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S 1
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1 1.4523000 1.0000000
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S 1
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1 0.2562000 1.0000000
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S 1
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1 0.0943000 1.0000000
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P 4
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1 335.4800000 0.0088660
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2 78.9000000 0.0682990
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3 24.9880000 0.2909580
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4 9.2197000 0.7321160
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P 2
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1 3.6211000 0.6198790
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2 1.4513000 0.4391480
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P 1
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1 0.5050000 1.0000000
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P 1
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1 0.1863000 1.0000000
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P 1
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1 0.0654000 1.0000000
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D 1
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1 0.3880000 1.0000000
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PHOSPHORUS
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S 6
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1 77492.4300000 0.0007870
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2 11605.7900000 0.0061070
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3 2645.9600000 0.0313730
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4 754.9800000 0.1242390
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5 248.7500000 0.3808930
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6 91.1570000 0.5598120
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S 3
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1 91.1570000 0.1639860
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2 36.2260000 0.6259500
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3 15.2110000 0.2621960
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S 1
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1 4.7138000 1.0000000
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S 1
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1 1.7827000 1.0000000
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S 1
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1 0.3425000 1.0000000
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S 1
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1 0.1246000 1.0000000
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P 5
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1 384.8400000 0.0032400
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2 90.5520000 0.0249250
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3 28.8060000 0.1056970
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4 10.6880000 0.2632290
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5 4.2521000 0.7190530
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P 2
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1 4.2521000 -1.6127390
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2 1.7405000 1.2050830
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P 1
|
||
|
|
1 0.5979000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2292000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0838000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4650000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 6
|
||
|
|
1 93413.4000000 0.0007420
|
||
|
|
2 13961.7000000 0.0057900
|
||
|
|
3 3169.9000000 0.0299450
|
||
|
|
4 902.4600000 0.1189710
|
||
|
|
5 297.1600000 0.3682730
|
||
|
|
6 108.7020000 0.5775070
|
||
|
|
S 3
|
||
|
|
1 108.7020000 0.1429430
|
||
|
|
2 43.1550000 0.6246060
|
||
|
|
3 18.1080000 0.2834380
|
||
|
|
S 1
|
||
|
|
1 5.5705000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.1427000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4340000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1570000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 495.0400000 0.0027200
|
||
|
|
2 117.2200000 0.0210900
|
||
|
|
3 37.5070000 0.0923690
|
||
|
|
4 13.9100000 0.2467810
|
||
|
|
5 5.5045000 0.7438400
|
||
|
|
P 2
|
||
|
|
1 5.5045000 -1.6087190
|
||
|
|
2 2.2433000 1.2232550
|
||
|
|
P 1
|
||
|
|
1 0.7762000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2919000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1029000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5420000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 6
|
||
|
|
1 105818.8000000 0.0007430
|
||
|
|
2 15872.0000000 0.0057530
|
||
|
|
3 3619.7000000 0.0296760
|
||
|
|
4 1030.8000000 0.1180100
|
||
|
|
5 339.9100000 0.3652300
|
||
|
|
6 124.5380000 0.5812210
|
||
|
|
S 3
|
||
|
|
1 124.5380000 0.1375480
|
||
|
|
2 49.5140000 0.6228810
|
||
|
|
3 20.8060000 0.2901430
|
||
|
|
S 1
|
||
|
|
1 6.4648000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.5254000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5378000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1935000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 589.7800000 0.0027600
|
||
|
|
2 139.8500000 0.0215360
|
||
|
|
3 44.7950000 0.0959160
|
||
|
|
4 16.6120000 0.2623150
|
||
|
|
5 6.5995000 0.7268110
|
||
|
|
P 2
|
||
|
|
1 6.5995000 -1.5642940
|
||
|
|
2 2.7141000 1.4957780
|
||
|
|
P 1
|
||
|
|
1 0.9528000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3580000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1250000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6190000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 6
|
||
|
|
1 118022.4000000 0.0007470
|
||
|
|
2 17683.5000000 0.0057900
|
||
|
|
3 4027.8000000 0.0299190
|
||
|
|
4 1145.4000000 0.1192060
|
||
|
|
5 377.1600000 0.3690280
|
||
|
|
6 138.1600000 0.5764590
|
||
|
|
S 3
|
||
|
|
1 138.1600000 0.1439270
|
||
|
|
2 54.9890000 0.6229380
|
||
|
|
3 23.1710000 0.2839640
|
||
|
|
S 1
|
||
|
|
1 7.3779000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.9237000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6504000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2328000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 663.0600000 0.0030820
|
||
|
|
2 157.0900000 0.0241650
|
||
|
|
3 50.2310000 0.1082230
|
||
|
|
4 18.6350000 0.2941920
|
||
|
|
5 7.4465000 0.6878620
|
||
|
|
P 2
|
||
|
|
1 7.4465000 -1.2144820
|
||
|
|
2 3.0957000 1.6323700
|
||
|
|
P 1
|
||
|
|
1 1.1065000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4156000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1454000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6960000 1.0000000
|
||
|
|
|
||
|
|
|