mirror of https://gitlab.com/QEF/q-e.git
227 lines
18 KiB
Plaintext
227 lines
18 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
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-12.28 0.0000003 -1387.7561632 1408.2610555 20.5048923
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-12.17 0.0000003 -1375.3221123 1395.6872931 20.3651808
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-12.06 0.0000002 -1362.8880615 1383.1135397 20.2254782
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-11.95 0.0000003 -1350.4540108 1370.5397713 20.0857605
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-11.84 0.0000003 -1338.0199601 1357.9660238 19.9460637
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-11.74 0.0000004 -1325.5859096 1345.3922494 19.8063398
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-11.63 0.0000003 -1313.1518592 1332.8185080 19.6666488
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-11.52 0.0000003 -1300.7178088 1320.2447276 19.5269187
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-11.41 0.0000003 -1288.2837586 1307.6709922 19.3872336
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-11.30 0.0000003 -1275.8497084 1295.0972057 19.2474973
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-11.19 0.0000003 -1263.4156583 1282.5234764 19.1078180
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-11.08 0.0000003 -1250.9816084 1269.9496838 18.9680755
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-10.97 0.0000003 -1238.5475585 1257.3759606 18.8284021
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-10.86 0.0000003 -1226.1135087 1244.8021619 18.6886533
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-10.75 0.0000003 -1213.6794590 1232.2284448 18.5489858
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-10.64 0.0000004 -1201.2454094 1219.6546400 18.4092306
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-10.53 0.0000004 -1188.8113599 1207.0809291 18.2695692
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-10.42 0.0000003 -1176.3773105 1194.5071181 18.1298076
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-10.31 0.0000003 -1163.9432612 1181.9334134 17.9901522
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-10.20 0.0000003 -1151.5092120 1169.3595961 17.8503841
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-10.09 0.0000004 -1139.0751629 1156.7858977 17.7107348
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-9.98 0.0000004 -1126.6411139 1144.2120741 17.5709602
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-9.87 0.0000005 -1114.2070650 1131.6383821 17.4313171
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-9.76 0.0000004 -1101.7730163 1119.0645520 17.2915357
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-9.65 0.0000004 -1089.3389677 1106.4908665 17.1518989
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-9.54 0.0000004 -1076.9049192 1093.9170299 17.0121107
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-9.43 0.0000005 -1064.4708708 1081.3433510 16.8724802
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-9.32 0.0000006 -1052.0368226 1068.7695077 16.7326851
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-9.21 0.0000008 -1039.6027746 1056.1958356 16.5930610
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-9.10 0.0000008 -1027.1687268 1043.6219854 16.4532586
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-8.99 0.0000007 -1014.7346792 1031.0483202 16.3136410
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-8.88 0.0000009 -1002.3006319 1018.4744630 16.1738312
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-8.77 0.0000012 -989.8665848 1005.9008050 16.0342202
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-8.66 0.0000016 -977.4325381 993.3269406 15.8944025
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-8.55 0.0000021 -964.9984918 980.7532898 15.7547980
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-8.44 0.0000024 -952.5644463 968.1794180 15.6149717
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-8.34 0.0000027 -940.1304014 955.6057748 15.4753733
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-8.23 0.0000033 -927.6963574 943.0318953 15.3355379
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-8.12 0.0000045 -915.2623145 930.4582599 15.1959454
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-8.01 0.0000065 -902.8282729 917.8843725 15.0560996
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-7.90 0.0000088 -890.3942334 905.3107451 14.9165118
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-7.79 0.0000109 -877.9601965 892.7368495 14.7766530
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-7.68 0.0000132 -865.5261630 880.1632306 14.6370676
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-7.57 0.0000170 -853.0921336 867.5893283 14.4971947
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-7.46 0.0000233 -840.6581095 855.0157234 14.3576139
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-7.35 0.0000324 -828.2240926 842.4418138 14.2177212
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-7.24 0.0000437 -815.7900857 829.8682184 14.0781327
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-7.13 0.0000565 -803.3560922 817.2942989 13.9382068
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-7.02 0.0000723 -790.9221161 804.7207135 13.7985974
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-6.91 0.0000947 -778.4881623 792.1467835 13.6586211
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-6.80 0.0001283 -766.0542379 779.5732087 13.5189708
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-6.69 0.0001751 -753.6203531 766.9992671 13.3789140
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-6.58 0.0002352 -741.1865223 754.4257039 13.2391816
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-6.47 0.0003094 -728.7527639 741.8517495 13.0989855
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-6.36 0.0004045 -716.3191009 729.2781988 12.9590979
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-6.25 0.0005349 -703.8855627 716.7042304 12.8186677
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-6.14 0.0007181 -691.4521898 704.1306936 12.6785038
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-6.03 0.0009686 -679.0190387 691.5567097 12.5376710
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-5.92 0.0012973 -666.5861864 678.9831884 12.3970021
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-5.81 0.0017199 -654.1537340 666.4091872 12.2554533
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-5.70 0.0022712 -641.7218119 653.8356838 12.1138719
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-5.59 0.0030130 -629.2905907 641.2616631 11.9710725
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-5.48 0.0040257 -616.8602997 628.6881804 11.8278807
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-5.37 0.0053930 -604.4312514 616.1141375 11.6828861
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-5.26 0.0072014 -592.0038670 603.5406801 11.5368131
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-5.15 0.0095672 -579.5787036 590.9666160 11.3879123
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-5.04 0.0126817 -567.1564911 578.3931910 11.2367000
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-4.94 0.0168408 -554.7381913 565.8190960 11.0809047
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-4.83 0.0224366 -542.3250889 553.2457065 10.9206176
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-4.72 0.0299228 -529.9189104 540.6715731 10.7526627
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-4.61 0.0398130 -517.5219628 528.0982276 10.5762648
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-4.50 0.0527603 -505.1372934 515.5240449 10.3867515
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-4.39 0.0696893 -492.7688935 502.9507560 10.1818625
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-4.28 0.0918766 -480.4219835 490.3765076 9.9545241
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-4.17 0.1208868 -468.1034028 477.8032942 9.6998914
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-4.06 0.1583773 -455.8220841 465.2289521 9.4068679
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-3.95 0.2059283 -443.5895566 452.6558422 9.0662856
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-3.84 0.2650556 -431.4204306 440.0813461 8.6609155
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-3.73 0.3373305 -419.3328656 427.5083613 8.1754957
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-3.62 0.4242311 -407.3490488 414.9335182 7.5844693
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-3.51 0.5263219 -395.4956270 402.3604916 6.8648645
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-3.40 0.6418269 -383.8038419 389.7843888 5.9805468
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-3.29 0.7654533 -372.3089541 377.2092493 4.9002952
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-3.18 0.8887030 -361.0486283 364.6382775 3.5896492
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-3.07 1.0021668 -350.0603892 352.1412384 2.0808492
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-2.96 1.0987225 -339.3788226 339.5086838 0.1298612
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-2.85 1.1756092 -329.0334477 326.3552936 -2.6781541
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-2.74 1.2340943 -319.0478615 312.9549348 -6.0929267
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-2.63 1.2773456 -309.4400703 300.0275938 -9.4124765
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-2.52 1.3084117 -300.2234067 288.2628012 -11.9606055
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-2.41 1.3296727 -291.4074507 278.0210733 -13.3863775
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-2.30 1.3434261 -282.9987756 269.3560963 -13.6426793
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-2.19 1.3523009 -275.0016640 262.2652022 -12.7364618
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-2.08 1.3587462 -267.4188996 256.7374965 -10.6814031
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-1.97 1.3639126 -260.2524882 252.5494288 -7.7030594
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-1.86 1.3667785 -253.5039867 249.1030863 -4.4009004
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-1.75 1.3644094 -247.1741960 245.6490285 -1.5251675
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-1.65 1.3537649 -241.2623088 241.6834520 0.4211432
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-1.54 1.3342722 -235.7650464 237.4120877 1.6470413
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-1.43 1.3093049 -230.6765227 233.1983115 2.5217887
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-1.32 1.2852026 -225.9892528 229.0095596 3.0203068
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-1.21 1.2683094 -221.6960167 224.8207855 3.1247689
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-1.10 1.2619111 -217.7917234 220.6279293 2.8362059
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-0.99 1.2648190 -214.2743806 216.4363750 2.1619945
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-0.88 1.2721999 -211.1447527 212.2410135 1.0962609
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-0.77 1.2780258 -208.4049438 208.1013639 -0.3035799
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-0.66 1.2778006 -206.0566222 203.9468506 -2.1097716
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-0.55 1.2702252 -204.0996859 199.3526083 -4.7470777
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-0.44 1.2571368 -202.5318624 194.3430474 -8.1888150
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-0.33 1.2421041 -201.3492341 189.5645470 -11.7846871
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-0.22 1.2288086 -200.5472895 185.7496318 -14.7976577
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-0.11 1.2201009 -200.1220273 183.3885146 -16.7335128
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0.00 1.2176977 -200.0708231 182.6012139 -17.4696092
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0.11 1.2220760 -200.3929527 183.3885146 -17.0044381
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0.22 1.2324648 -201.0897377 185.7496318 -15.3401059
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0.33 1.2469702 -202.1643134 189.5645469 -12.5997665
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0.44 1.2626910 -203.6210507 194.3430473 -9.2780033
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0.55 1.2759475 -205.4646719 199.3526082 -6.1120637
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0.66 1.2831656 -207.6991461 203.9468506 -3.7522955
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0.77 1.2825132 -210.3266362 208.1013639 -2.2252723
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0.88 1.2753784 -213.3469776 212.2410135 -1.1059641
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0.99 1.2664790 -216.7581067 216.4363750 -0.3217317
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1.10 1.2621590 -220.5574620 220.6279293 0.0704673
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1.21 1.2675527 -224.7438544 224.8207855 0.0769311
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1.32 1.2840411 -229.3189732 229.0095596 -0.3094136
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1.43 1.3084087 -234.2877871 233.1983114 -1.0894756
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1.54 1.3343181 -239.6575973 237.4120877 -2.2455096
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1.65 1.3554244 -245.4361775 241.6834520 -3.7527256
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1.75 1.3683120 -251.6299073 245.6490284 -5.9808789
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1.86 1.3733923 -258.2427488 249.1030863 -9.1396625
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1.97 1.3733604 -265.2763311 252.5494288 -12.7269024
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2.08 1.3706113 -272.7307082 256.7374965 -15.9932118
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2.19 1.3654397 -280.6050454 262.2652022 -18.3398432
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2.30 1.3558340 -288.8977048 269.3560963 -19.5416085
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2.41 1.3385312 -297.6056576 278.0210732 -19.5845844
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2.52 1.3104282 -306.7235212 288.2628012 -18.4607200
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2.63 1.2693190 -316.2426277 300.0275938 -16.2150339
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2.74 1.2135093 -326.1503373 312.9549348 -13.1954025
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2.85 1.1410977 -336.4294985 326.3552936 -10.0742049
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2.96 1.0503432 -347.0578738 339.5086838 -7.5491900
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3.07 0.9414784 -358.0076553 352.1412384 -5.8664169
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3.18 0.8185644 -369.2455851 364.6382775 -4.6073076
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3.29 0.6895175 -380.7342022 377.2092492 -3.5249529
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3.40 0.5638496 -392.4342077 389.7843887 -2.6498190
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3.51 0.4495564 -404.3072982 402.3604915 -1.9468066
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3.62 0.3511394 -416.3185636 414.9335181 -1.3850455
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3.73 0.2696132 -428.4378685 427.5083613 -0.9295072
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3.84 0.2038198 -440.6401980 440.0813460 -0.5588520
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3.95 0.1518080 -452.9053393 452.6558422 -0.2494971
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4.06 0.1115627 -465.2173019 465.2289520 0.0116501
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4.17 0.0811403 -477.5637033 477.8032942 0.2395909
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4.28 0.0586181 -489.9351716 490.3765075 0.4413359
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4.39 0.0421542 -502.3247575 502.9507559 0.6259984
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4.50 0.0301565 -514.7273750 515.5240449 0.7966699
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4.61 0.0214106 -527.1393164 528.0982275 0.9589112
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4.72 0.0150691 -539.5578800 540.6715730 1.1136930
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4.83 0.0105391 -551.9811076 553.2457065 1.2645989
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4.94 0.0073614 -564.4075993 565.8190960 1.4114966
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5.04 0.0051526 -576.8363716 578.3931910 1.5568194
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5.15 0.0036071 -589.2667396 590.9666159 1.6998763
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5.26 0.0025114 -601.6982245 603.5406801 1.8424556
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5.37 0.0017337 -614.1304870 616.1141375 1.9836505
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5.48 0.0011927 -626.5632868 628.6881804 2.1248936
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5.59 0.0008275 -638.9964566 641.2616631 2.2652065
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5.70 0.0005842 -651.4298831 653.8356838 2.4058007
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5.81 0.0004171 -663.8634905 666.4091872 2.5456967
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5.92 0.0002958 -676.2972269 678.9831884 2.6859615
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6.03 0.0002059 -688.7310548 691.5567096 2.8256549
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6.14 0.0001418 -701.1649464 704.1306936 2.9657472
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6.25 0.0000992 -713.5988820 716.7042304 3.1053484
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6.36 0.0000720 -726.0328484 729.2781988 3.2453504
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6.47 0.0000536 -738.4668371 741.8517494 3.3849123
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6.58 0.0000392 -750.9008423 754.4257038 3.5248615
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6.69 0.0000272 -763.3348596 766.9992670 3.6644074
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6.80 0.0000182 -775.7688854 779.5732087 3.8043233
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6.91 0.0000126 -788.2029167 792.1467834 3.9438667
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7.02 0.0000096 -800.6369521 804.7207135 4.0837614
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7.13 0.0000077 -813.0709903 817.2942989 4.2233086
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7.24 0.0000058 -825.5050310 829.8682183 4.3631874
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7.35 0.0000040 -837.9390734 842.4418138 4.5027404
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7.46 0.0000027 -850.3731170 855.0157234 4.6426063
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7.57 0.0000018 -862.8071615 867.5893282 4.7821667
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7.68 0.0000015 -875.2412066 880.1632305 4.9220239
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7.79 0.0000015 -887.6752521 892.7368494 5.0615973
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7.90 0.0000013 -900.1092981 905.3107451 5.2014470
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8.01 0.0000009 -912.5433445 917.8843724 5.3410279
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8.12 0.0000006 -924.9773912 930.4582598 5.4808687
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8.23 0.0000005 -937.4114380 943.0318953 5.6204572
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8.34 0.0000005 -949.8454851 955.6057747 5.7602897
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8.44 0.0000005 -962.2795323 968.1794180 5.8998857
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8.55 0.0000005 -974.7135796 980.7532898 6.0397101
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8.66 0.0000005 -987.1476271 993.3269406 6.1793134
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8.77 0.0000005 -999.5816748 1005.9008049 6.3191301
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8.88 0.0000004 -1012.0157226 1018.4744630 6.4587404
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8.99 0.0000003 -1024.4497705 1031.0483202 6.5985496
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9.10 0.0000004 -1036.8838186 1043.6219854 6.7381668
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9.21 0.0000004 -1049.3178667 1056.1958356 6.8779688
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9.32 0.0000004 -1061.7519150 1068.7695076 7.0175926
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9.43 0.0000004 -1074.1859634 1081.3433510 7.1573876
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9.54 0.0000003 -1086.6200119 1093.9170298 7.2970179
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9.65 0.0000003 -1099.0540605 1106.4908665 7.4368060
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9.76 0.0000003 -1111.4881092 1119.0645520 7.5764428
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9.87 0.0000004 -1123.9221580 1131.6383821 7.7162241
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9.98 0.0000004 -1136.3562069 1144.2120740 7.8558671
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10.09 0.0000003 -1148.7902559 1156.7858977 7.9956418
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10.20 0.0000003 -1161.2243051 1169.3595961 8.1352910
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10.31 0.0000003 -1173.6583543 1181.9334134 8.2750591
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10.42 0.0000003 -1186.0924036 1194.5071180 8.4147145
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10.53 0.0000004 -1198.5264530 1207.0809291 8.5544761
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10.64 0.0000004 -1210.9605025 1219.6546400 8.6941375
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10.75 0.0000003 -1223.3945521 1232.2284448 8.8338927
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10.86 0.0000003 -1235.8286018 1244.8021619 8.9735601
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10.97 0.0000003 -1248.2626516 1257.3759606 9.1133090
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11.08 0.0000003 -1260.6967014 1269.9496838 9.2529824
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11.19 0.0000003 -1273.1307514 1282.5234763 9.3927249
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11.30 0.0000003 -1285.5648015 1295.0972057 9.5324042
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11.41 0.0000003 -1297.9988517 1307.6709921 9.6721405
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11.52 0.0000003 -1310.4329019 1320.2447275 9.8118256
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11.63 0.0000003 -1322.8669523 1332.8185080 9.9515557
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11.74 0.0000003 -1335.3010027 1345.3922494 10.0912467
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11.84 0.0000003 -1347.7350532 1357.9660238 10.2309706
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11.95 0.0000003 -1360.1691038 1370.5397712 10.3706674
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12.06 0.0000003 -1372.6031545 1383.1135396 10.5103851
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12.17 0.0000003 -1385.0372053 1395.6872931 10.6500877
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12.28 0.0000003 -1397.4712562 1408.2610555 10.7897992
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