mirror of
https://github.com/QuantumPackage/qp2.git
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2156 lines
57 KiB
Plaintext
2156 lines
57 KiB
Plaintext
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LITHIUM
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1 45621.8100000 1.0000000
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S 1
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1 10368.8300000 1.0000000
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S 1
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1 2933.5820000 1.0000000
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S 1
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1 956.0815000 1.0000000
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1 344.8592000 1.0000000
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S 1
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1 134.4151000 1.0000000
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S 1
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1 55.7330600 1.0000000
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S 1
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1 24.3126000 1.0000000
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S 1
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1 11.0583500 1.0000000
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S 1
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1 5.1988210 1.0000000
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1 2.5107010 1.0000000
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1 1.2484700 1.0000000
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S 1
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S 1
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S 1
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1 0.0445990 1.0000000
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S 1
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1 0.0204620 1.0000000
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BERYLLIUM
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S 1
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1 408935.4000000 1.0000000
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S 1
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S 1
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1 13932.7000000 1.0000000
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S 1
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S 1
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1 1287.5060000 1.0000000
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S 1
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1 464.8390000 1.0000000
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S 1
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1 181.3289000 1.0000000
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S 1
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1 75.2330800 1.0000000
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S 1
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1 32.8235700 1.0000000
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S 1
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1 14.9123700 1.0000000
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S 1
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1 6.9883130 1.0000000
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S 1
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1 3.3570530 1.0000000
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S 1
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S 1
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S 1
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S 1
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1 0.1486330 1.0000000
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S 1
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1 0.0693120 1.0000000
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S 1
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1 0.0324180 1.0000000
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BORON
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S 1
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1 653630.4000000 1.0000000
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S 1
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S 1
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S 1
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1 6309.4040000 1.0000000
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S 1
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S 1
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1 743.3892000 1.0000000
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S 1
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1 290.0274000 1.0000000
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S 1
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1 120.3456000 1.0000000
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S 1
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S 1
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1 23.8729400 1.0000000
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S 1
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1 11.2068500 1.0000000
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S 1
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1 5.4025140 1.0000000
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S 1
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1 2.6649150 1.0000000
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S 1
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1 1.3194980 1.0000000
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S 1
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1 0.5530280 1.0000000
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S 1
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1 0.2572380 1.0000000
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S 1
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1 0.1185100 1.0000000
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S 1
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1 0.0543690 1.0000000
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P 1
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P 1
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1 199.8506000 1.0000000
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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1 1.0351540 1.0000000
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P 1
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1 0.5153520 1.0000000
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P 1
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1 0.2594840 1.0000000
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P 1
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1 0.1312860 1.0000000
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P 1
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1 0.0664370 1.0000000
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P 1
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1 0.0328320 1.0000000
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CARBON
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S 1
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1 949028.8000000 1.0000000
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S 1
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1 142083.0000000 1.0000000
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S 1
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1 32332.4700000 1.0000000
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S 1
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1 9158.1170000 1.0000000
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S 1
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1 2987.9090000 1.0000000
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S 1
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1 1078.7880000 1.0000000
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S 1
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1 420.8308000 1.0000000
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S 1
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1 174.6003000 1.0000000
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S 1
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1 76.1829200 1.0000000
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S 1
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1 34.6358800 1.0000000
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S 1
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1 16.2707600 1.0000000
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S 1
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1 7.8554790 1.0000000
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S 1
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1 3.8821720 1.0000000
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S 1
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1 1.9283340 1.0000000
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S 1
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1 0.8358060 1.0000000
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S 1
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S 1
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1 0.1768600 1.0000000
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S 1
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1 0.0802520 1.0000000
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P 1
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1 1147.6190000 1.0000000
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P 1
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1 272.8695000 1.0000000
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P 1
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1 89.0820700 1.0000000
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P 1
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1 34.2494500 1.0000000
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P 1
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1 14.5453200 1.0000000
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P 1
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1 6.5736010 1.0000000
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P 1
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1 3.1076970 1.0000000
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P 1
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1 1.5273900 1.0000000
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P 1
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1 0.7686460 1.0000000
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P 1
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1 0.3895390 1.0000000
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P 1
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1 0.1973240 1.0000000
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P 1
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1 0.0993640 1.0000000
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P 1
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1 0.0485870 1.0000000
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NITROGEN
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S 1
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S 1
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S 1
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S 1
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1 12507.7200000 1.0000000
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S 1
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S 1
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1 1473.1400000 1.0000000
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S 1
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1 574.6066000 1.0000000
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S 1
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1 238.3700000 1.0000000
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S 1
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1 103.9936000 1.0000000
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S 1
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1 47.2794400 1.0000000
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S 1
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1 22.2187100 1.0000000
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S 1
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1 10.7356900 1.0000000
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S 1
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1 5.3088560 1.0000000
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S 1
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1 2.6391770 1.0000000
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S 1
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1 1.1657640 1.0000000
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S 1
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S 1
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1 0.2449040 1.0000000
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S 1
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1 0.1102710 1.0000000
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P 1
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1 1570.2770000 1.0000000
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P 1
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1 373.3040000 1.0000000
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P 1
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1 121.9628000 1.0000000
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P 1
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1 46.9600900 1.0000000
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P 1
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1 19.9932300 1.0000000
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P 1
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1 9.0761430 1.0000000
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P 1
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1 4.3180220 1.0000000
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P 1
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1 2.1331790 1.0000000
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P 1
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1 1.0763170 1.0000000
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P 1
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1 0.5456640 1.0000000
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P 1
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1 0.2756780 1.0000000
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P 1
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1 0.1379260 1.0000000
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P 1
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1 0.0667450 1.0000000
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OXYGEN
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S 1
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1 1678789.0000000 1.0000000
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S 1
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1 251388.2000000 1.0000000
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S 1
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S 1
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1 16207.4400000 1.0000000
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S 1
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1 5288.2760000 1.0000000
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S 1
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1 1909.4780000 1.0000000
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S 1
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1 744.9231000 1.0000000
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S 1
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1 309.0755000 1.0000000
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S 1
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1 134.8645000 1.0000000
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S 1
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1 61.3312900 1.0000000
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S 1
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1 28.8379600 1.0000000
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S 1
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1 13.9450400 1.0000000
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S 1
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1 6.8990770 1.0000000
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S 1
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1 3.4315770 1.0000000
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S 1
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1 1.5398400 1.0000000
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S 1
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1 0.7097510 1.0000000
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S 1
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1 0.3230470 1.0000000
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S 1
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1 0.1442220 1.0000000
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P 1
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P 1
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1 500.2799000 1.0000000
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P 1
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P 1
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P 1
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P 1
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1 11.9057400 1.0000000
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P 1
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1 5.6475940 1.0000000
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P 1
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1 2.7782140 1.0000000
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P 1
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1 1.3901900 1.0000000
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P 1
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1 0.6952810 1.0000000
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P 1
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1 0.3446420 1.0000000
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P 1
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1 0.1685380 1.0000000
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P 1
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1 0.0795510 1.0000000
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FLUORINE
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S 1
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1 2115112.0000000 1.0000000
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S 1
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1 316699.7000000 1.0000000
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S 1
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1 72075.7100000 1.0000000
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S 1
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1 20416.8300000 1.0000000
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1 6661.4580000 1.0000000
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S 1
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1 2405.1880000 1.0000000
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S 1
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1 938.2595000 1.0000000
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S 1
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1 389.2710000 1.0000000
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S 1
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1 169.8499000 1.0000000
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S 1
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1 77.2436700 1.0000000
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1 36.3287400 1.0000000
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1 17.5738700 1.0000000
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1 8.6935300 1.0000000
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1 4.3217690 1.0000000
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S 1
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1 1.9595200 1.0000000
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S 1
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1 0.9031850 1.0000000
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1 0.4104050 1.0000000
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S 1
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1 0.1820240 1.0000000
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P 1
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1 2641.1330000 1.0000000
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P 1
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1 625.1424000 1.0000000
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1 203.1062000 1.0000000
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P 1
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1 77.7385500 1.0000000
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P 1
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1 32.9239700 1.0000000
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P 1
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1 14.9007100 1.0000000
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P 1
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1 7.0827320 1.0000000
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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1 0.0959820 1.0000000
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NEON
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1 2598845.0000000 1.0000000
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S 1
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S 1
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S 1
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1 1153.7430000 1.0000000
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P 1
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1 0.3147680 1.0000000
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P 1
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1 0.1270800 1.0000000
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D 1
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1 73.6135800 1.0000000
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||
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D 1
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1 21.7894100 1.0000000
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||
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D 1
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|
1 7.9328860 1.0000000
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||
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D 1
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1 3.1888610 1.0000000
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||
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D 1
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||
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|
1 1.3447130 1.0000000
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||
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D 1
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||
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|
1 0.5624040 1.0000000
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||
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D 1
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1 0.2280190 1.0000000
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||
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D 1
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||
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|
1 0.0853090 1.0000000
|
||
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||
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TITANIUM
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||
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S 1
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|
1 15697450.0000000 1.0000000
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||
|
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S 1
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||
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1 2350021.0000000 1.0000000
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||
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1 534780.9000000 1.0000000
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||
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1 151482.2000000 1.0000000
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||
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1 49424.5900000 1.0000000
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||
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1 17845.5600000 1.0000000
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||
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1 6961.7060000 1.0000000
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||
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1 2888.4680000 1.0000000
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||
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1 1260.6230000 1.0000000
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||
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1 573.9151000 1.0000000
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||
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1 270.7213000 1.0000000
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||
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1 131.6256000 1.0000000
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||
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1 65.6085200 1.0000000
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||
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1 33.1011900 1.0000000
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||
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1 15.7037400 1.0000000
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||
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1 7.9354850 1.0000000
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||
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1 4.0261850 1.0000000
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||
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1 1.8546340 1.0000000
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||
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1 0.9009600 1.0000000
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||
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1 0.4218510 1.0000000
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||
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1 0.1086180 1.0000000
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||
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||
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1 0.0520830 1.0000000
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||
|
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S 1
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||
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|
1 0.0239620 1.0000000
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||
|
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P 1
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||
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1 25537.3300000 1.0000000
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||
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P 1
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1 6042.2430000 1.0000000
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||
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P 1
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||
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1 1962.6530000 1.0000000
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||
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P 1
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1 751.7338000 1.0000000
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||
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||
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1 319.8833000 1.0000000
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||
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||
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1 146.4300000 1.0000000
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||
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P 1
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||
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1 70.7486100 1.0000000
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||
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P 1
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||
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1 35.5908800 1.0000000
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||
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P 1
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||
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|
1 18.3689300 1.0000000
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||
|
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P 1
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||
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|
1 9.6586550 1.0000000
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||
|
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P 1
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||
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|
1 5.1367300 1.0000000
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||
|
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P 1
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||
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|
1 2.6988720 1.0000000
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||
|
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P 1
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||
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|
1 1.3897030 1.0000000
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||
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P 1
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||
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|
1 0.7031630 1.0000000
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||
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P 1
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||
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|
1 0.3441230 1.0000000
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||
|
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P 1
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||
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|
1 0.1378320 1.0000000
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||
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D 1
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||
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|
1 89.6253500 1.0000000
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||
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D 1
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||
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|
1 26.6010800 1.0000000
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||
|
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D 1
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||
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|
1 9.7776280 1.0000000
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||
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D 1
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||
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|
1 3.9646590 1.0000000
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||
|
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D 1
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||
|
|
1 1.6904130 1.0000000
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||
|
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D 1
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||
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|
1 0.7160900 1.0000000
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||
|
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D 1
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||
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|
1 0.2939220 1.0000000
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||
|
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D 1
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||
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|
1 0.1108270 1.0000000
|
||
|
|
|
||
|
|
VANADIUM
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||
|
|
S 1
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||
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|
1 17228890.0000000 1.0000000
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||
|
|
S 1
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||
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|
1 2579749.0000000 1.0000000
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||
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||
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|
1 587081.5000000 1.0000000
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||
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||
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|
1 166293.3000000 1.0000000
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||
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||
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|
1 54256.9100000 1.0000000
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||
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1 19591.1000000 1.0000000
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||
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||
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1 7643.1650000 1.0000000
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||
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||
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1 3171.4540000 1.0000000
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||
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1 1384.2350000 1.0000000
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||
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1 630.2472000 1.0000000
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||
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1 297.3331000 1.0000000
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||
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|
1 144.5935000 1.0000000
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||
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|
1 72.0961600 1.0000000
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||
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1 36.4022600 1.0000000
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||
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1 17.3074200 1.0000000
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||
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1 8.7727730 1.0000000
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||
|
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||
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1 4.4620890 1.0000000
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||
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||
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|
1 2.0652240 1.0000000
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||
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||
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|
1 1.0017650 1.0000000
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||
|
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||
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|
1 0.4678570 1.0000000
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||
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||
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|
1 0.1188420 1.0000000
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||
|
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||
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1 0.0561260 1.0000000
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||
|
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S 1
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||
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|
1 0.0255420 1.0000000
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||
|
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P 1
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||
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1 28563.3200000 1.0000000
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||
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P 1
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1 6757.1910000 1.0000000
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||
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P 1
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|
1 2194.6520000 1.0000000
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||
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P 1
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1 840.5257000 1.0000000
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||
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1 357.6666000 1.0000000
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||
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1 163.7534000 1.0000000
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||
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1 79.1446600 1.0000000
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||
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1 39.8385800 1.0000000
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||
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P 1
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1 20.5853600 1.0000000
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||
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P 1
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1 10.8430700 1.0000000
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||
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1 5.7779690 1.0000000
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||
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P 1
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1 3.0431700 1.0000000
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||
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1 1.5702390 1.0000000
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||
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||
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||
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||
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||
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||
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||
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||
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1 0.3497640 1.0000000
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||
|
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D 1
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||
|
|
1 0.1316710 1.0000000
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||
|
|
|
||
|
|
CHROMIUM
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||
|
|
S 1
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||
|
|
1 18273400.0000000 1.0000000
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||
|
|
S 1
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||
|
|
1 2736169.0000000 1.0000000
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||
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||
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|
1 622721.5000000 1.0000000
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||
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||
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|
1 176403.1000000 1.0000000
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||
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||
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|
1 57557.1200000 1.0000000
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||
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||
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|
1 20782.0500000 1.0000000
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||
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||
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|
1 8107.2140000 1.0000000
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||
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||
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|
1 3363.6970000 1.0000000
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||
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||
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|
1 1467.9890000 1.0000000
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||
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||
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|
1 668.3000000 1.0000000
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||
|
|
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||
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|
1 315.2450000 1.0000000
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||
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||
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|
1 153.2895000 1.0000000
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||
|
|
S 1
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||
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|
1 76.4313000 1.0000000
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||
|
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||
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|
1 38.6244500 1.0000000
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||
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||
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|
1 18.4522900 1.0000000
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||
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S 1
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||
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|
1 9.3682850 1.0000000
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||
|
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||
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|
1 4.7709900 1.0000000
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||
|
|
S 1
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||
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|
1 2.1955980 1.0000000
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||
|
|
S 1
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||
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|
1 1.0522080 1.0000000
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||
|
|
S 1
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||
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|
1 0.4815670 1.0000000
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||
|
|
S 1
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||
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|
1 0.1174470 1.0000000
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||
|
|
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||
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|
1 0.0559040 1.0000000
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||
|
|
S 1
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||
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|
1 0.0252330 1.0000000
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||
|
|
P 1
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||
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|
1 21337.7900000 1.0000000
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||
|
|
P 1
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||
|
|
1 5049.4980000 1.0000000
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||
|
|
P 1
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||
|
|
1 1640.1310000 1.0000000
|
||
|
|
P 1
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||
|
|
1 627.9602000 1.0000000
|
||
|
|
P 1
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||
|
|
1 266.8501000 1.0000000
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||
|
|
P 1
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||
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|
1 121.8754000 1.0000000
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||
|
|
P 1
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||
|
|
1 58.7085600 1.0000000
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||
|
|
P 1
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||
|
|
1 29.3272500 1.0000000
|
||
|
|
P 1
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||
|
|
1 14.9964900 1.0000000
|
||
|
|
P 1
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||
|
|
1 7.8050300 1.0000000
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||
|
|
P 1
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||
|
|
1 4.0493280 1.0000000
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||
|
|
P 1
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||
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|
1 2.0563890 1.0000000
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||
|
|
P 1
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||
|
|
1 1.0157240 1.0000000
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||
|
|
P 1
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||
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|
1 0.4844630 1.0000000
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||
|
|
P 1
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||
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|
1 0.2035720 1.0000000
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||
|
|
D 1
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||
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|
1 317.6249000 1.0000000
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||
|
|
D 1
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||
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|
1 95.2146500 1.0000000
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||
|
|
D 1
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||
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|
1 36.7953200 1.0000000
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||
|
|
D 1
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||
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|
1 15.9388600 1.0000000
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||
|
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D 1
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||
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|
1 7.3309550 1.0000000
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||
|
|
D 1
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||
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|
1 3.5220990 1.0000000
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||
|
|
D 1
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||
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|
1 1.7073720 1.0000000
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||
|
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D 1
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||
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|
1 0.8147770 1.0000000
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||
|
|
D 1
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||
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|
1 0.3775320 1.0000000
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||
|
|
D 1
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||
|
|
1 0.1678180 1.0000000
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||
|
|
D 1
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||
|
|
1 0.0699560 1.0000000
|
||
|
|
|
||
|
|
MANGANESE
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||
|
|
S 1
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||
|
|
1 20494330.0000000 1.0000000
|
||
|
|
S 1
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||
|
|
1 3068261.0000000 1.0000000
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||
|
|
S 1
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||
|
|
1 698199.6000000 1.0000000
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||
|
|
S 1
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||
|
|
1 197762.5000000 1.0000000
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||
|
|
S 1
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||
|
|
1 64522.8300000 1.0000000
|
||
|
|
S 1
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||
|
|
1 23296.8400000 1.0000000
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||
|
|
S 1
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||
|
|
1 9088.3160000 1.0000000
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||
|
|
S 1
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||
|
|
1 3770.8310000 1.0000000
|
||
|
|
S 1
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||
|
|
1 1645.7300000 1.0000000
|
||
|
|
S 1
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||
|
|
1 749.2773000 1.0000000
|
||
|
|
S 1
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||
|
|
1 353.5033000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 171.9383000 1.0000000
|
||
|
|
S 1
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||
|
|
1 85.7660400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 43.3589300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 20.6950300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 10.5385400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.3783990 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.5040180 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.2097670 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5618840 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1379880 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0636060 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0284420 1.0000000
|
||
|
|
P 1
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||
|
|
1 35002.4600000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 8281.6630000 1.0000000
|
||
|
|
P 1
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||
|
|
1 2690.0150000 1.0000000
|
||
|
|
P 1
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||
|
|
1 1030.3250000 1.0000000
|
||
|
|
P 1
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||
|
|
1 438.5246000 1.0000000
|
||
|
|
P 1
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||
|
|
1 200.8793000 1.0000000
|
||
|
|
P 1
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||
|
|
1 97.1700000 1.0000000
|
||
|
|
P 1
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||
|
|
1 48.9755000 1.0000000
|
||
|
|
P 1
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||
|
|
1 25.3633200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 13.4014500 1.0000000
|
||
|
|
P 1
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||
|
|
1 7.1645600 1.0000000
|
||
|
|
P 1
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||
|
|
1 3.7878590 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.9603500 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.9928560 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4854840 1.0000000
|
||
|
|
P 1
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||
|
|
1 0.1972410 1.0000000
|
||
|
|
D 1
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||
|
|
1 133.6941000 1.0000000
|
||
|
|
D 1
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||
|
|
1 39.8351100 1.0000000
|
||
|
|
D 1
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||
|
|
1 14.8335500 1.0000000
|
||
|
|
D 1
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||
|
|
1 6.1003410 1.0000000
|
||
|
|
D 1
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||
|
|
1 2.6324000 1.0000000
|
||
|
|
D 1
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||
|
|
1 1.1254840 1.0000000
|
||
|
|
D 1
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||
|
|
1 0.4629440 1.0000000
|
||
|
|
D 1
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||
|
|
1 0.1734490 1.0000000
|
||
|
|
|
||
|
|
IRON
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||
|
|
S 1
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||
|
|
1 22200400.0000000 1.0000000
|
||
|
|
S 1
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||
|
|
1 3325132.0000000 1.0000000
|
||
|
|
S 1
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||
|
|
1 756943.4000000 1.0000000
|
||
|
|
S 1
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||
|
|
1 214470.4000000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 69992.6200000 1.0000000
|
||
|
|
S 1
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1 663.2892000 1.0000000
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1 304.1561000 1.0000000
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1 147.3680000 1.0000000
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1 74.4546900 1.0000000
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P 1
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1 38.7149300 1.0000000
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1 20.5702200 1.0000000
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1 11.0542500 1.0000000
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1 5.8746610 1.0000000
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1 3.0529360 1.0000000
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1 1.5472250 1.0000000
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1 0.7541510 1.0000000
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