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+COUPLING 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 = 768
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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 21.0322 -0.0000 21.0332 0.0000 21.0334 0.0000 21.0317 -0.0000 21.0329 -0.0000 21.0344 0.0000 0.0000 0.0000
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0.100 21.0472 0.0301 21.0482 0.0301 21.0484 0.0301 21.0467 0.0301 21.0479 0.0301 21.0494 0.0301 0.0000 0.0000
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0.200 21.0924 0.0605 21.0934 0.0606 21.0936 0.0605 21.0918 0.0605 21.0930 0.0605 21.0945 0.0606 0.0000 0.0000
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0.300 21.1681 0.0915 21.1691 0.0916 21.1693 0.0916 21.1675 0.0915 21.1688 0.0915 21.1703 0.0916 0.0000 0.0000
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0.400 21.2751 0.1234 21.2762 0.1235 21.2764 0.1235 21.2746 0.1234 21.2758 0.1235 21.2774 0.1235 0.0000 0.0000
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0.500 21.4146 0.1566 21.4157 0.1567 21.4158 0.1566 21.4140 0.1566 21.4153 0.1566 21.4168 0.1567 0.0000 0.0000
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0.600 21.5878 0.1914 21.5890 0.1915 21.5891 0.1914 21.5872 0.1914 21.5885 0.1914 21.5901 0.1915 0.0000 0.0000
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0.700 21.7966 0.2282 21.7979 0.2283 21.7980 0.2283 21.7961 0.2282 21.7974 0.2282 21.7991 0.2283 0.0000 0.0000
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0.800 22.0433 0.2675 22.0447 0.2676 22.0448 0.2676 22.0428 0.2675 22.0442 0.2676 22.0459 0.2676 0.0000 0.0000
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0.900 22.3306 0.3099 22.3321 0.3101 22.3322 0.3100 22.3301 0.3099 22.3316 0.3100 22.3333 0.3101 0.0000 0.0000
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1.000 22.6619 0.3561 22.6636 0.3562 22.6636 0.3562 22.6614 0.3561 22.6629 0.3561 22.6648 0.3562 0.0000 0.0000
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1.100 23.0412 0.4067 23.0430 0.4069 23.0430 0.4068 23.0407 0.4067 23.0423 0.4068 23.0443 0.4069 0.0000 0.0000
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1.200 23.4735 0.4628 23.4754 0.4630 23.4753 0.4629 23.4729 0.4628 23.4746 0.4629 23.4767 0.4630 0.0000 0.0000
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1.300 23.9645 0.5255 23.9667 0.5257 23.9666 0.5256 23.9640 0.5255 23.9658 0.5256 23.9680 0.5257 0.0000 0.0000
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1.400 24.5217 0.5962 24.5241 0.5965 24.5239 0.5964 24.5211 0.5962 24.5231 0.5964 24.5254 0.5965 0.0000 0.0000
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1.500 25.1537 0.6769 25.1564 0.6772 25.1561 0.6771 25.1531 0.6769 25.1552 0.6771 25.1577 0.6772 0.0000 0.0000
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1.600 25.8713 0.7698 25.8744 0.7702 25.8740 0.7701 25.8707 0.7698 25.8731 0.7700 25.8757 0.7702 0.0000 0.0000
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1.700 26.6881 0.8780 26.6915 0.8784 26.6910 0.8783 26.6875 0.8780 26.6900 0.8782 26.6929 0.8785 0.0000 0.0000
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1.800 27.6207 1.0055 27.6247 1.0060 27.6240 1.0059 27.6201 1.0055 27.6229 1.0058 27.6261 1.0061 0.0000 0.0000
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1.900 28.6907 1.1578 28.6952 1.1584 28.6943 1.1583 28.6900 1.1578 28.6931 1.1581 28.6966 1.1585 0.0000 0.0000
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2.000 29.9253 1.3424 29.9305 1.3431 29.9295 1.3429 29.9247 1.3424 29.9281 1.3428 29.9319 1.3432 0.0000 0.0000
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2.100 31.3607 1.5697 31.3666 1.5706 31.3653 1.5703 31.3600 1.5697 31.3639 1.5702 31.3681 1.5707 0.0000 0.0000
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2.200 33.0446 1.8551 33.0515 1.8562 33.0500 1.8559 33.0440 1.8551 33.0483 1.8557 33.0531 1.8562 0.0000 0.0000
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2.300 35.0426 2.2213 35.0506 2.2226 35.0487 2.2222 35.0419 2.2213 35.0469 2.2219 35.0522 2.2227 0.0000 0.0000
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2.400 37.4461 2.7034 37.4556 2.7051 37.4533 2.7046 37.4454 2.7034 37.4511 2.7042 37.4573 2.7051 0.0000 0.0000
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2.500 40.3874 3.3584 40.3987 3.3605 40.3958 3.3598 40.3867 3.3583 40.3933 3.3594 40.4005 3.3606 0.0000 0.0000
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2.600 44.0643 4.2829 44.0779 4.2857 44.0743 4.2848 44.0635 4.2828 44.0714 4.2843 44.0798 4.2859 0.0000 0.0000
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2.700 48.7861 5.6527 48.8028 5.6566 48.7983 5.6554 48.7852 5.6526 48.7948 5.6547 48.8049 5.6568 0.0000 0.0000
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2.800 55.0609 7.8139 55.0820 7.8195 55.0761 7.8177 55.0599 7.8137 55.0718 7.8167 55.0843 7.8198 0.0003 0.0000
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2.900 63.7712 11.5233 63.7986 11.5321 63.7907 11.5293 63.7700 11.5230 63.7853 11.5278 63.8012 11.5326 0.0409 0.0002
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3.000 76.5193 18.6851 76.5563 18.7005 76.5454 18.6955 76.5178 18.6843 76.5383 18.6929 76.5595 18.7015 1.8796 0.0071
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3.100 96.0140 35.0613 96.0657 35.0934 96.0501 35.0829 96.0119 35.0592 96.0404 35.0776 96.0698 35.0958 34.3389 0.1333
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3.200 121.2710 81.8057 121.3333 81.8904 121.3148 81.8623 121.2697 81.7986 121.3029 81.8487 121.3374 81.8975 266.5285 1.1127
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3.300 70.9514 196.5442 70.8853 196.6920 70.9121 196.6449 70.9689 196.5365 70.9180 196.6193 70.8745 196.7023 945.7334 4.5882
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3.400 -77.1198 135.4203 -77.1772 135.4157 -77.1587 135.4223 -77.1163 135.4344 -77.1488 135.4179 -77.1816 135.4086 1566.0071 10.3432
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3.500 -65.4558 53.4854 -65.4666 53.4918 -65.4646 53.4915 -65.4580 53.4909 -65.4612 53.4886 -65.4667 53.4890 1148.6729 14.5645
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3.600 -40.3626 27.0455 -40.3586 27.0595 -40.3609 27.0556 -40.3632 27.0484 -40.3605 27.0525 -40.3595 27.0577 347.4894 15.8415
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3.700 -22.3473 17.4572 -22.3269 17.4786 -22.3341 17.4720 -22.3458 17.4600 -22.3369 17.4680 -22.3292 17.4765 41.2317 15.9930
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3.800 -8.4442 13.9849 -8.3999 14.0205 -8.4148 14.0089 -8.4400 13.9889 -8.4219 14.0027 -8.4046 14.0168 1.8747 15.9999
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3.900 4.1281 13.9720 4.2111 14.0398 4.1836 14.0174 4.1366 13.9796 4.1698 14.0058 4.2026 14.0324 0.5798 16.0020
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4.000 17.7206 17.8330 17.8702 17.9858 17.8206 17.9349 17.7364 17.8505 17.7956 17.9092 17.8546 17.9684 14.0507 16.0537
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4.100 34.7294 30.2230 34.9660 30.6500 34.8878 30.5071 34.7545 30.2730 34.8480 30.4355 34.9413 30.5993 139.0671 16.5647
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4.200 49.8997 69.9844 49.6820 71.3318 49.7582 70.8803 49.8672 70.1446 49.7949 70.6553 49.7179 71.1688 587.8440 18.7250
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4.300 -17.1538 129.7205 -19.8775 129.1349 -18.9637 129.3407 -17.4954 129.6345 -18.5160 129.4386 -19.5290 129.2319 1375.3845 23.7795
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4.400 -71.9015 63.1384 -71.6967 61.7321 -71.7696 62.2047 -71.8666 62.9507 -71.8008 62.4347 -71.7363 61.9240 2108.2394 31.5271
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4.500 -56.0261 27.1028 -55.6039 26.6499 -55.7468 26.8016 -55.9624 27.0409 -55.8156 26.8768 -55.6700 26.7127 1678.8533 37.6968
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4.600 -40.9291 15.4055 -40.6395 15.2297 -40.7373 15.2888 -40.8832 15.3817 -40.7848 15.3179 -40.6867 15.2541 556.2880 39.7411
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4.700 -29.7751 11.5481 -29.5719 11.4667 -29.6404 11.4943 -29.7408 11.5380 -29.6738 11.5076 -29.6071 11.4773 129.1647 40.2158
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4.800 -20.5207 12.4073 -20.3667 12.3694 -20.4184 12.3826 -20.4932 12.4057 -20.4438 12.3886 -20.3946 12.3716 521.4592 42.1321
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4.900 -15.1939 20.9774 -15.0740 20.9727 -15.1140 20.9752 -15.1798 20.9831 -15.1339 20.9754 -15.0881 20.9682 1964.8891 49.3529
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5.000 -27.2013 27.8921 -27.1249 27.9015 -27.1508 27.8999 -27.1837 27.8863 -27.1631 27.8974 -27.1432 27.9090 3205.0409 61.1312
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5.100 -34.0137 14.6353 -33.9587 14.6351 -33.9784 14.6362 -34.0010 14.6375 -33.9867 14.6357 -33.9729 14.6338 2207.8759 69.2450
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5.200 -28.9060 7.1450 -28.8573 7.1417 -28.8747 7.1433 -28.8952 7.1456 -28.8821 7.1436 -28.8693 7.1416 652.9724 71.6447
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5.300 -24.3320 4.4530 -24.2872 4.4502 -24.3031 4.4514 -24.3213 4.4534 -24.3100 4.4517 -24.2990 4.4500 90.1459 71.9760
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5.400 -20.8724 3.2847 -20.8300 3.2834 -20.8449 3.2840 -20.8613 3.2855 -20.8515 3.2841 -20.8420 3.2828 8.9847 72.0090
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5.500 -18.0717 2.7835 -18.0299 2.7847 -18.0445 2.7845 -18.0595 2.7852 -18.0510 2.7842 -18.0427 2.7831 54.8677 72.2106
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5.600 -15.5930 2.8440 -15.5496 2.8503 -15.5646 2.8483 -15.5791 2.8479 -15.5715 2.8472 -15.5641 2.8466 471.0558 73.9417
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5.700 -13.4636 4.0642 -13.4177 4.0842 -13.4334 4.0777 -13.4474 4.0741 -13.4408 4.0743 -13.4343 4.0745 1684.7917 80.1332
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5.800 -14.5791 6.3878 -14.5529 6.4333 -14.5620 6.4186 -14.5696 6.4106 -14.5661 6.4107 -14.5629 6.4110 2472.2225 89.2184
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5.900 -16.0618 3.7589 -16.0688 3.7865 -16.0671 3.7775 -16.0703 3.7746 -16.0656 3.7728 -16.0611 3.7711 1464.2374 94.5994
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6.000 -14.5468 2.0302 -14.5519 2.0401 -14.5508 2.0369 -14.5542 2.0361 -14.5496 2.0352 -14.5452 2.0343 346.8628 95.8741
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6.100 -13.1150 1.3929 -13.1162 1.3971 -13.1163 1.3957 -13.1199 1.3956 -13.1158 1.3950 -13.1119 1.3944 32.9623 95.9953
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6.200 -11.9597 1.0917 -11.9586 1.0937 -11.9594 1.0931 -11.9629 1.0932 -11.9593 1.0927 -11.9559 1.0923 1.3006 96.0000
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6.300 -10.9923 0.9212 -10.9900 0.9222 -10.9912 0.9219 -10.9945 0.9221 -10.9913 0.9217 -10.9883 0.9213 1.6363 96.0060
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6.400 -10.1486 0.8232 -10.1457 0.8238 -10.1471 0.8236 -10.1501 0.8239 -10.1473 0.8235 -10.1447 0.8231 32.8888 96.1269
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6.500 -9.3908 0.8012 -9.3876 0.8014 -9.3890 0.8014 -9.3917 0.8018 -9.3893 0.8013 -9.3870 0.8009 249.9797 97.0456
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6.600 -8.7900 0.9223 -8.7867 0.9224 -8.7881 0.9224 -8.7907 0.9231 -8.7885 0.9224 -8.7864 0.9217 715.6020 99.6754
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6.700 -8.5042 0.8375 -8.5009 0.8374 -8.5023 0.8375 -8.5051 0.8382 -8.5027 0.8375 -8.5003 0.8367 782.3451 102.5504
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6.800 -7.9821 0.6213 -7.9789 0.6212 -7.9802 0.6213 -7.9829 0.6217 -7.9806 0.6213 -7.9784 0.6209 333.5248 103.7761
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6.900 -7.4460 0.5294 -7.4430 0.5291 -7.4442 0.5292 -7.4466 0.5295 -7.4446 0.5293 -7.4426 0.5290 56.9223 103.9853
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7.000 -6.9529 0.4837 -6.9501 0.4834 -6.9513 0.4835 -6.9534 0.4838 -6.9516 0.4836 -6.9499 0.4833 6.8610 104.0105
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7.100 -6.4900 0.4628 -6.4875 0.4624 -6.4886 0.4626 -6.4904 0.4628 -6.4888 0.4626 -6.4873 0.4624 51.7631 104.2007
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7.200 -6.0419 0.4716 -6.0399 0.4708 -6.0408 0.4711 -6.0424 0.4715 -6.0410 0.4712 -6.0397 0.4710 397.8265 105.6627
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7.300 -5.6012 0.5530 -5.5997 0.5513 -5.6004 0.5519 -5.6017 0.5524 -5.6005 0.5522 -5.5994 0.5520 1424.4984 110.8977
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7.400 -5.3226 0.8132 -5.3199 0.8093 -5.3210 0.8107 -5.3222 0.8117 -5.3213 0.8113 -5.3205 0.8109 2375.5569 119.6277
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7.500 -5.3741 0.7104 -5.3691 0.7084 -5.3710 0.7091 -5.3728 0.7100 -5.3717 0.7094 -5.3706 0.7088 1719.3373 125.9461
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7.600 -5.0298 0.4790 -5.0255 0.4781 -5.0271 0.4784 -5.0288 0.4789 -5.0277 0.4786 -5.0268 0.4782 500.5586 127.7856
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7.700 -4.6349 0.4064 -4.6311 0.4059 -4.6326 0.4061 -4.6339 0.4064 -4.6331 0.4062 -4.6323 0.4059 55.9641 127.9913
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7.800 -4.2537 0.3926 -4.2503 0.3923 -4.2516 0.3924 -4.2527 0.3927 -4.2521 0.3925 -4.2515 0.3922 3.4403 128.0039
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7.900 -3.8680 0.4178 -3.8648 0.4175 -3.8660 0.4176 -3.8668 0.4179 -3.8665 0.4177 -3.8662 0.4174 30.5242 128.1161
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8.000 -3.4536 0.5077 -3.4506 0.5076 -3.4517 0.5076 -3.4523 0.5080 -3.4522 0.5077 -3.4521 0.5074 337.8634 129.3577
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8.100 -3.0204 0.7857 -3.0176 0.7858 -3.0186 0.7858 -3.0188 0.7862 -3.0190 0.7858 -3.0193 0.7854 1541.2359 135.0217
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8.200 -3.0547 1.3554 -3.0526 1.3559 -3.0534 1.3558 -3.0530 1.3565 -3.0537 1.3557 -3.0544 1.3550 3018.9805 146.1162
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8.300 -3.3480 1.0274 -3.3468 1.0272 -3.3473 1.0273 -3.3469 1.0285 -3.3475 1.0273 -3.3481 1.0261 2656.9863 155.8805
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8.400 -2.8690 0.7462 -2.8682 0.7453 -2.8685 0.7456 -2.8676 0.7471 -2.8686 0.7457 -2.8697 0.7444 1460.1257 161.2463
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8.500 -2.2613 0.8567 -2.2606 0.8538 -2.2609 0.8548 -2.2592 0.8579 -2.2610 0.8553 -2.2628 0.8527 2318.1917 169.7655
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8.600 -1.7638 1.4059 -1.7570 1.4018 -1.7593 1.4033 -1.7603 1.4089 -1.7605 1.4039 -1.7606 1.3989 4824.9868 187.4970
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8.700 -1.9634 1.8924 -1.9623 1.9004 -1.9627 1.8978 -1.9644 1.8991 -1.9628 1.8964 -1.9614 1.8938 5796.2199 208.7978
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8.800 -1.6048 1.9893 -1.6094 1.9837 -1.6079 1.9856 -1.6066 1.9901 -1.6071 1.9865 -1.6076 1.9829 4733.3799 226.1926
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8.900 -1.3523 2.5384 -1.3490 2.5338 -1.3500 2.5354 -1.3523 2.5439 -1.3506 2.5362 -1.3489 2.5283 3529.5072 239.1633
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9.000 -0.6881 4.1428 -0.6841 4.1341 -0.6853 4.1373 -0.6928 4.1466 -0.6861 4.1386 -0.6792 4.1306 2498.6084 248.3455
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9.100 -4.2446 6.5308 -4.2275 6.5342 -4.2333 6.5336 -4.2504 6.5290 -4.2363 6.5326 -4.2217 6.5366 1334.7903 253.2508
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9.200 -6.2700 3.0396 -6.2682 3.0461 -6.2692 3.0442 -6.2709 3.0378 -6.2692 3.0428 -6.2678 3.0483 494.8955 255.0695
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9.300 -5.3176 1.3830 -5.3169 1.3850 -5.3175 1.3844 -5.3181 1.3825 -5.3173 1.3840 -5.3168 1.3856 174.9544 255.7124
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9.400 -4.4865 0.8211 -4.4853 0.8219 -4.4860 0.8217 -4.4871 0.8210 -4.4860 0.8215 -4.4850 0.8221 64.7661 255.9504
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9.500 -3.8667 0.5969 -3.8651 0.5973 -3.8658 0.5972 -3.8673 0.5969 -3.8659 0.5971 -3.8647 0.5974 12.5195 255.9965
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9.600 -3.3573 0.5134 -3.3554 0.5138 -3.3562 0.5137 -3.3579 0.5135 -3.3564 0.5136 -3.3550 0.5138 1.0690 256.0004
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9.700 -2.8830 0.5283 -2.8809 0.5287 -2.8818 0.5286 -2.8836 0.5284 -2.8820 0.5285 -2.8805 0.5287 5.5196 256.0207
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9.800 -2.3817 0.6917 -2.3791 0.6924 -2.3802 0.6922 -2.3822 0.6919 -2.3805 0.6920 -2.3788 0.6922 93.9145 256.3514
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9.900 -1.8861 1.2717 -1.8832 1.2735 -1.8844 1.2730 -1.8867 1.2723 -1.8847 1.2726 -1.8828 1.2730 660.4027 259.1828
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10.000 -2.5265 2.3756 -2.5252 2.3788 -2.5258 2.3777 -2.5281 2.3757 -2.5259 2.3772 -2.5238 2.3787 1930.1994 261.8429
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