mirror of https://github.com/abinit/abinit.git
123 lines
16 KiB
Plaintext
123 lines
16 KiB
Plaintext
# Macroscopic dielectric function obtained with the BS equation.
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# RPA L0 with KS energies and KS wavefunctions LOCAL FIELD EFFECTS INCLUDED
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# RESONANT-ONLY calculation
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# Coulomb term constructed with full W(G1,G2)
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# Scissor operator energy = 0.8000 [eV]
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# nstates included in the diagonalization = 384
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# npweps = 51
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# npwwfn = 169
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# nbands = 8
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# loband = 2
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# nkibz = 2
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# nkbz = 32
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# Lorentzian broadening = 0.1000 [eV]
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# List of q-points for the optical limit:
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# q = 0.938821, 0.000000, 0.000000, [Reduced coords]
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# q = 0.000000, 0.938821, 0.000000, [Reduced coords]
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# q = 0.000000, 0.000000, 0.938821, [Reduced coords]
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# q = 0.000000, 0.813043, 0.813043, [Reduced coords]
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# q = 0.813043, 0.000000, 0.813043, [Reduced coords]
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# q = 0.813043, 0.813043, 0.000000, [Reduced coords]
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# omega [eV] RE(eps(q=1)) IM(eps(q=1) RE(eps(q=2) ) ... DOS IDOS
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0.000 21.7024 0.0000 21.7065 -0.0000 21.7052 0.0000 21.7022 -0.0000 21.7045 -0.0000 21.7068 -0.0000 0.0000 0.0000
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0.100 21.7178 0.0309 21.7219 0.0309 21.7206 0.0309 21.7176 0.0309 21.7199 0.0309 21.7222 0.0309 0.0000 0.0000
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0.200 21.7642 0.0621 21.7683 0.0622 21.7669 0.0622 21.7640 0.0621 21.7662 0.0622 21.7686 0.0622 0.0000 0.0000
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0.300 21.8419 0.0940 21.8461 0.0940 21.8447 0.0940 21.8417 0.0940 21.8440 0.0940 21.8463 0.0940 0.0000 0.0000
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0.400 21.9518 0.1267 21.9560 0.1268 21.9546 0.1268 21.9516 0.1267 21.9539 0.1268 21.9563 0.1268 0.0000 0.0000
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0.500 22.0950 0.1608 22.0992 0.1608 22.0978 0.1608 22.0947 0.1608 22.0971 0.1608 22.0995 0.1609 0.0000 0.0000
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0.600 22.2728 0.1965 22.2772 0.1966 22.2757 0.1965 22.2726 0.1965 22.2750 0.1965 22.2774 0.1966 0.0000 0.0000
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0.700 22.4872 0.2342 22.4917 0.2344 22.4902 0.2343 22.4870 0.2342 22.4894 0.2343 22.4919 0.2344 0.0000 0.0000
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0.800 22.7404 0.2746 22.7450 0.2747 22.7435 0.2747 22.7402 0.2746 22.7427 0.2747 22.7453 0.2747 0.0000 0.0000
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0.900 23.0353 0.3181 23.0401 0.3182 23.0385 0.3182 23.0351 0.3181 23.0376 0.3182 23.0403 0.3182 0.0000 0.0000
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1.000 23.3753 0.3654 23.3802 0.3656 23.3786 0.3655 23.3750 0.3654 23.3777 0.3655 23.3805 0.3656 0.0000 0.0000
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1.100 23.7645 0.4173 23.7696 0.4175 23.7679 0.4174 23.7642 0.4173 23.7670 0.4174 23.7699 0.4175 0.0000 0.0000
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1.200 24.2079 0.4748 24.2133 0.4750 24.2115 0.4749 24.2077 0.4748 24.2106 0.4749 24.2136 0.4750 0.0000 0.0000
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1.300 24.7117 0.5390 24.7174 0.5393 24.7155 0.5392 24.7115 0.5390 24.7145 0.5391 24.7177 0.5393 0.0000 0.0000
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1.400 25.2831 0.6115 25.2891 0.6118 25.2871 0.6117 25.2829 0.6115 25.2861 0.6116 25.2894 0.6118 0.0000 0.0000
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1.500 25.9312 0.6941 25.9376 0.6945 25.9355 0.6943 25.9310 0.6941 25.9344 0.6943 25.9379 0.6945 0.0000 0.0000
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1.600 26.6670 0.7892 26.6738 0.7896 26.6716 0.7895 26.6668 0.7892 26.6704 0.7894 26.6741 0.7896 0.0000 0.0000
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1.700 27.5043 0.8999 27.5116 0.9004 27.5091 0.9002 27.5040 0.8999 27.5079 0.9002 27.5118 0.9004 0.0000 0.0000
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1.800 28.4601 1.0303 28.4680 1.0310 28.4653 1.0308 28.4598 1.0303 28.4640 1.0307 28.4682 1.0310 0.0000 0.0000
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1.900 29.5563 1.1861 29.5648 1.1868 29.5620 1.1866 29.5560 1.1861 29.5605 1.1864 29.5651 1.1868 0.0000 0.0000
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2.000 30.8209 1.3747 30.8302 1.3756 30.8271 1.3753 30.8206 1.3747 30.8255 1.3751 30.8305 1.3756 0.0000 0.0000
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2.100 32.2906 1.6070 32.3009 1.6080 32.2975 1.6077 32.2904 1.6070 32.2957 1.6075 32.3012 1.6080 0.0000 0.0000
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2.200 34.0143 1.8984 34.0257 1.8997 34.0219 1.8993 34.0140 1.8984 34.0200 1.8991 34.0260 1.8997 0.0000 0.0000
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2.300 36.0586 2.2722 36.0714 2.2738 36.0672 2.2733 36.0584 2.2722 36.0650 2.2730 36.0717 2.2738 0.0000 0.0000
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2.400 38.5169 2.7642 38.5314 2.7661 38.5266 2.7654 38.5167 2.7642 38.5241 2.7651 38.5317 2.7661 0.0000 0.0000
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2.500 41.5238 3.4321 41.5405 3.4345 41.5349 3.4337 41.5236 3.4321 41.5321 3.4333 41.5407 3.4345 0.0000 0.0000
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2.600 45.2808 4.3744 45.3002 4.3776 45.2937 4.3765 45.2806 4.3744 45.2904 4.3760 45.3004 4.3776 0.0000 0.0000
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2.700 50.1026 5.7695 50.1255 5.7739 50.1179 5.7724 50.1024 5.7695 50.1140 5.7717 50.1258 5.7739 0.0000 0.0000
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2.800 56.5061 7.9688 56.5339 7.9751 56.5246 7.9730 56.5059 7.9688 56.5199 7.9720 56.5342 7.9751 0.0003 0.0000
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2.900 65.3884 11.7399 65.4232 11.7496 65.4116 11.7464 65.3882 11.7399 65.4057 11.7448 65.4235 11.7496 0.0394 0.0001
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3.000 78.3779 19.0108 78.4233 19.0275 78.4081 19.0219 78.3777 19.0108 78.4005 19.0192 78.4235 19.0274 1.8281 0.0069
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3.100 98.2340 35.6053 98.2956 35.6395 98.2749 35.6279 98.2338 35.6052 98.2647 35.6225 98.2958 35.6394 33.6917 0.1307
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3.200 124.0948 82.8818 124.1692 82.9708 124.1443 82.9405 124.0944 82.8814 124.1318 82.9267 124.1697 82.9703 263.5858 1.0993
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3.300 74.4135 199.9605 74.3596 200.1215 74.3790 200.0671 74.4132 199.9588 74.3849 200.0412 74.3628 200.1225 941.4261 4.5590
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3.400 -78.0478 139.5452 -78.1052 139.5504 -78.0858 139.5498 -78.0451 139.5435 -78.0765 139.5463 -78.1077 139.5548 1566.6603 10.3164
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3.500 -66.7087 55.0684 -66.7177 55.0790 -66.7149 55.0758 -66.7051 55.0683 -66.7127 55.0731 -66.7221 55.0799 1153.3344 14.5548
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3.600 -40.9882 27.7904 -40.9798 27.8071 -40.9828 27.8017 -40.9839 27.7914 -40.9836 27.7985 -40.9847 27.8065 349.7727 15.8402
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3.700 -22.5065 17.9085 -22.4796 17.9322 -22.4887 17.9244 -22.5009 17.9105 -22.4928 17.9202 -22.4856 17.9303 41.5669 15.9930
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3.800 -8.2573 14.3150 -8.2042 14.3532 -8.2220 14.3405 -8.2493 14.3189 -8.2306 14.3340 -8.2127 14.3493 1.8909 15.9999
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3.900 4.6028 14.2450 4.6974 14.3158 4.6658 14.2922 4.6152 14.2530 4.6501 14.2802 4.6846 14.3078 0.5469 16.0019
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4.000 18.4659 18.0503 18.6311 18.2061 18.5759 18.1540 18.4863 18.0688 18.5485 18.1279 18.6104 18.1874 13.3086 16.0508
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4.100 35.8153 30.2294 36.0772 30.6549 35.9897 30.5125 35.8465 30.2816 35.9462 30.4412 36.0455 30.6021 133.5889 16.5418
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4.200 52.4405 69.1609 52.3251 70.5083 52.3651 70.0575 52.4213 69.3291 52.3857 69.8320 52.3455 70.3382 576.6541 18.6609
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4.300 -10.5060 134.9530 -13.3531 134.6952 -12.4025 134.7874 -10.8793 134.9065 -11.9304 134.8335 -12.9778 134.7481 1375.6715 23.7164
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4.400 -74.1405 68.8359 -74.0235 67.3387 -74.0654 67.8372 -74.1145 68.6266 -74.0832 68.0850 -74.0523 67.5473 2118.4784 31.5017
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4.500 -58.3770 29.2052 -57.9594 28.7243 -58.0989 28.8837 -58.3095 29.1365 -58.1680 28.9646 -58.0272 28.7921 1684.1248 37.6907
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4.600 -42.4072 16.4251 -42.1210 16.2416 -42.2164 16.3025 -42.3583 16.3990 -42.2641 16.3333 -42.1699 16.2674 557.5811 39.7398
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4.700 -30.5917 12.2240 -30.3934 12.1401 -30.4596 12.1680 -30.5551 12.2130 -30.4926 12.1820 -30.4300 12.1510 127.7505 40.2093
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4.800 -20.7694 13.0197 -20.6210 12.9805 -20.6706 12.9934 -20.7400 13.0174 -20.6952 13.0000 -20.6505 12.9826 512.0536 42.0910
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4.900 -14.6555 21.8938 -14.5405 21.8870 -14.5789 21.8889 -14.6388 21.8981 -14.5979 21.8902 -14.5573 21.8824 1945.7765 49.2416
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5.000 -26.9012 30.7979 -26.8278 30.8069 -26.8520 30.8037 -26.8760 30.7939 -26.8641 30.8024 -26.8529 30.8106 3194.8021 60.9823
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5.100 -35.9550 16.6738 -35.9038 16.6739 -35.9208 16.6739 -35.9431 16.6821 -35.9294 16.6741 -35.9157 16.6655 2215.8752 69.1255
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5.200 -30.6033 7.9784 -30.5584 7.9754 -30.5734 7.9764 -30.5945 7.9811 -30.5809 7.9770 -30.5672 7.9726 671.2146 71.5922
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5.300 -25.6102 4.8964 -25.5690 4.8938 -25.5827 4.8946 -25.6007 4.8977 -25.5896 4.8951 -25.5784 4.8924 101.8098 71.9663
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5.400 -21.8421 3.5849 -21.8032 3.5837 -21.8161 3.5841 -21.8317 3.5862 -21.8226 3.5843 -21.8135 3.5824 11.3842 72.0082
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5.500 -18.7965 3.0369 -18.7581 3.0382 -18.7709 3.0377 -18.7849 3.0389 -18.7773 3.0375 -18.7697 3.0361 54.1423 72.2071
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5.600 -16.0913 3.1241 -16.0513 3.1301 -16.0647 3.1281 -16.0776 3.1282 -16.0713 3.1271 -16.0650 3.1260 463.9825 73.9122
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5.700 -13.7263 4.5177 -13.6836 4.5365 -13.6978 4.5302 -13.7100 4.5276 -13.7049 4.5271 -13.6998 4.5265 1665.6242 80.0333
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5.800 -14.9442 7.4262 -14.9185 7.4699 -14.9270 7.4553 -14.9334 7.4494 -14.9313 7.4481 -14.9293 7.4467 2462.3868 89.0824
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5.900 -17.1465 4.4952 -17.1550 4.5238 -17.1521 4.5143 -17.1556 4.5128 -17.1507 4.5095 -17.1459 4.5062 1481.0112 94.5250
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6.000 -15.5235 2.3426 -15.5307 2.3529 -15.5283 2.3494 -15.5319 2.3492 -15.5271 2.3477 -15.5223 2.3463 362.7809 95.8582
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6.100 -13.9264 1.5636 -13.9296 1.5680 -13.9285 1.5665 -13.9320 1.5666 -13.9280 1.5658 -13.9239 1.5649 36.9430 95.9940
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6.200 -12.6500 1.2056 -12.6508 1.2077 -12.6505 1.2070 -12.6538 1.2072 -12.6504 1.2066 -12.6470 1.2061 1.6374 96.0000
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6.300 -11.5907 1.0083 -11.5901 1.0094 -11.5903 1.0091 -11.5933 1.0093 -11.5904 1.0089 -11.5875 1.0084 1.5708 96.0058
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6.400 -10.6716 0.8990 -10.6704 0.8996 -10.6708 0.8994 -10.6735 0.8997 -10.6710 0.8993 -10.6685 0.8989 31.6979 96.1223
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6.500 -9.8475 0.8817 -9.8459 0.8821 -9.8464 0.8820 -9.8488 0.8823 -9.8467 0.8819 -9.8446 0.8815 243.5687 97.0173
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6.600 -9.2060 1.0417 -9.2042 1.0418 -9.2048 1.0418 -9.2070 1.0424 -9.2051 1.0418 -9.2033 1.0412 705.6331 99.6105
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6.700 -8.9555 0.9508 -8.9536 0.9508 -8.9542 0.9508 -8.9565 0.9514 -8.9545 0.9508 -8.9525 0.9501 784.2547 102.4926
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6.800 -8.4030 0.6843 -8.4012 0.6842 -8.4018 0.6843 -8.4039 0.6847 -8.4021 0.6843 -8.4003 0.6839 343.8468 103.7562
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6.900 -7.8237 0.5735 -7.8219 0.5734 -7.8225 0.5735 -7.8244 0.5737 -7.8228 0.5735 -7.8212 0.5732 61.6388 103.9827
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7.000 -7.2932 0.5202 -7.2916 0.5199 -7.2921 0.5200 -7.2937 0.5203 -7.2924 0.5201 -7.2910 0.5198 7.5103 104.0103
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7.100 -6.7970 0.4961 -6.7956 0.4957 -6.7961 0.4958 -6.7974 0.4961 -6.7963 0.4959 -6.7952 0.4957 51.4545 104.1994
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7.200 -6.3176 0.5053 -6.3166 0.5047 -6.3169 0.5049 -6.3180 0.5052 -6.3171 0.5050 -6.3162 0.5048 395.0064 105.6510
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7.300 -5.8463 0.5947 -5.8458 0.5932 -5.8459 0.5937 -5.8468 0.5941 -5.8460 0.5939 -5.8453 0.5938 1416.2121 110.8555
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7.400 -5.5531 0.8811 -5.5513 0.8776 -5.5519 0.8788 -5.5527 0.8796 -5.5522 0.8793 -5.5518 0.8790 2371.6967 119.5713
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7.500 -5.6245 0.7684 -5.6208 0.7668 -5.6220 0.7673 -5.6233 0.7681 -5.6226 0.7676 -5.6220 0.7671 1727.4904 125.9198
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7.600 -5.2603 0.5126 -5.2572 0.5119 -5.2582 0.5122 -5.2593 0.5126 -5.2587 0.5123 -5.2582 0.5120 506.5755 127.7814
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7.700 -4.8407 0.4313 -4.8380 0.4309 -4.8389 0.4310 -4.8397 0.4313 -4.8393 0.4311 -4.8390 0.4309 57.0556 127.9911
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7.800 -4.4377 0.4134 -4.4353 0.4131 -4.4361 0.4132 -4.4367 0.4134 -4.4365 0.4132 -4.4364 0.4130 3.4923 128.0039
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7.900 -4.0327 0.4352 -4.0306 0.4350 -4.0313 0.4351 -4.0316 0.4353 -4.0316 0.4351 -4.0317 0.4349 30.2367 128.1150
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8.000 -3.6014 0.5200 -3.5995 0.5199 -3.6001 0.5199 -3.6002 0.5202 -3.6005 0.5199 -3.6007 0.5197 335.2069 129.3469
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8.100 -3.1527 0.7840 -3.1509 0.7841 -3.1515 0.7840 -3.1513 0.7843 -3.1518 0.7840 -3.1524 0.7838 1533.3659 134.9819
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8.200 -3.1472 1.3183 -3.1461 1.3186 -3.1464 1.3185 -3.1456 1.3188 -3.1466 1.3184 -3.1476 1.3181 3015.0632 146.0620
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8.300 -3.3620 1.0103 -3.3616 1.0100 -3.3617 1.0101 -3.3605 1.0109 -3.3618 1.0102 -3.3631 1.0094 2663.7451 155.8511
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8.400 -2.8543 0.7630 -2.8544 0.7620 -2.8543 0.7623 -2.8525 0.7636 -2.8543 0.7625 -2.8561 0.7614 1462.6659 161.2263
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8.500 -2.2182 0.8920 -2.2184 0.8888 -2.2183 0.8899 -2.2158 0.8928 -2.2183 0.8904 -2.2208 0.8880 2309.6818 169.7142
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8.600 -1.6843 1.4592 -1.6784 1.4547 -1.6803 1.4562 -1.6805 1.4614 -1.6813 1.4570 -1.6821 1.4525 4819.1653 187.4244
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8.700 -1.8376 1.9701 -1.8374 1.9774 -1.8374 1.9750 -1.8376 1.9756 -1.8374 1.9737 -1.8374 1.9720 5797.3891 208.7294
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8.800 -1.4113 2.0991 -1.4164 2.0922 -1.4147 2.0945 -1.4113 2.0986 -1.4138 2.0957 -1.4164 2.0927 4729.3710 226.1095
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8.900 -1.0879 2.7077 -1.0840 2.7019 -1.0853 2.7039 -1.0843 2.7126 -1.0859 2.7049 -1.0876 2.6970 3514.4551 239.0249
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9.000 -0.1631 4.3461 -0.1586 4.3355 -0.1602 4.3392 -0.1633 4.3512 -0.1609 4.3409 -0.1584 4.3305 2468.5461 248.0966
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9.100 -3.4846 7.9650 -3.4575 7.9676 -3.4667 7.9668 -3.4875 7.9700 -3.4712 7.9663 -3.4547 7.9627 1337.3086 253.0111
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9.200 -7.0847 4.1458 -7.0842 4.1601 -7.0844 4.1552 -7.0880 4.1477 -7.0844 4.1528 -7.0809 4.1581 512.6545 254.8951
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9.300 -6.0751 1.7967 -6.0777 1.8014 -6.0768 1.7998 -6.0776 1.7977 -6.0764 1.7990 -6.0752 1.8004 187.0244 255.5824
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9.400 -5.0644 1.0169 -5.0657 1.0187 -5.0652 1.0181 -5.0663 1.0174 -5.0650 1.0178 -5.0637 1.0181 87.6518 255.9045
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9.500 -4.3228 0.7108 -4.3233 0.7117 -4.3231 0.7114 -4.3244 0.7112 -4.3230 0.7112 -4.3217 0.7113 23.4441 255.9907
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9.600 -3.7300 0.5905 -3.7299 0.5910 -3.7299 0.5908 -3.7312 0.5908 -3.7299 0.5907 -3.7287 0.5907 2.5718 256.0001
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9.700 -3.1935 0.5874 -3.1929 0.5878 -3.1931 0.5877 -3.1944 0.5877 -3.1932 0.5876 -3.1920 0.5875 5.5506 256.0205
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9.800 -2.6408 0.7434 -2.6399 0.7440 -2.6402 0.7438 -2.6415 0.7439 -2.6403 0.7437 -2.6392 0.7435 93.2953 256.3491
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9.900 -2.0988 1.3265 -2.0977 1.3276 -2.0981 1.3272 -2.0994 1.3274 -2.0982 1.3271 -2.0971 1.3266 656.3701 259.1632
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10.000 -2.7035 2.4492 -2.7030 2.4508 -2.7032 2.4502 -2.7053 2.4501 -2.7033 2.4500 -2.7014 2.4499 1920.7774 261.8103
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