mirror of https://gitlab.com/QEF/q-e.git
245 lines
20 KiB
Plaintext
245 lines
20 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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-13.37 0.0000001 -514.1484115 514.2786829 0.1302714
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-13.26 0.0000001 -509.8981745 510.0284433 0.1302689
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-13.15 0.0000001 -505.6479374 505.7782113 0.1302738
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-13.04 0.0000001 -501.3977005 501.5279667 0.1302663
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-12.93 0.0000001 -497.1474635 497.2777396 0.1302762
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-12.82 0.0000002 -492.8972265 493.0274901 0.1302636
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-12.71 0.0000002 -488.6469896 488.7772681 0.1302784
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-12.60 0.0000002 -484.3967528 484.5270135 0.1302607
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-12.49 0.0000002 -480.1465159 480.2767965 0.1302806
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-12.38 0.0000003 -475.8962791 476.0265368 0.1302576
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-12.27 0.0000003 -471.6460424 471.7763250 0.1302826
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-12.16 0.0000004 -467.3958057 467.5260600 0.1302543
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-12.05 0.0000005 -463.1455692 463.2758536 0.1302844
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-11.94 0.0000006 -458.8953327 459.0255832 0.1302505
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-11.83 0.0000007 -454.6450963 454.7753822 0.1302859
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-11.72 0.0000009 -450.3948600 450.5251063 0.1302463
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-11.61 0.0000011 -446.1446240 446.2749109 0.1302870
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-11.50 0.0000013 -441.8943881 442.0246294 0.1302413
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-11.39 0.0000016 -437.6441525 437.7744398 0.1302873
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-11.27 0.0000019 -433.3939171 433.5241523 0.1302351
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-11.16 0.0000023 -429.1436822 429.2739687 0.1302865
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-11.05 0.0000029 -424.8934477 425.0236751 0.1302274
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-10.94 0.0000035 -420.6432137 420.7734977 0.1302841
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-10.83 0.0000043 -416.3929804 416.5231977 0.1302174
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-10.72 0.0000052 -412.1427478 412.2730269 0.1302791
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-10.61 0.0000063 -407.8925163 408.0227202 0.1302039
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-10.50 0.0000077 -403.6422859 403.7725563 0.1302704
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-10.39 0.0000094 -399.3920570 399.5222426 0.1301855
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-10.28 0.0000115 -395.1418299 395.2720858 0.1302559
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-10.17 0.0000140 -390.8916050 391.0217647 0.1301598
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-10.06 0.0000171 -386.6413826 386.7716156 0.1302329
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-9.95 0.0000208 -382.3911636 382.5212867 0.1301231
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-9.84 0.0000254 -378.1409484 378.2711455 0.1301971
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-9.73 0.0000312 -373.8907380 374.0208085 0.1300705
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-9.62 0.0000381 -369.6405335 369.7706756 0.1301420
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-9.51 0.0000464 -365.3903362 365.5203301 0.1299939
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-9.40 0.0000565 -361.1401476 361.2702057 0.1300581
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-9.28 0.0000689 -356.8899697 357.0198518 0.1298821
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-9.17 0.0000842 -352.6398048 352.7697357 0.1299308
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-9.06 0.0001030 -348.3896558 348.5193740 0.1297182
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-8.95 0.0001258 -344.1395262 344.2692645 0.1297383
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-8.84 0.0001533 -339.8894203 340.0188976 0.1294773
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-8.73 0.0001867 -335.6393433 335.7688244 0.1294811
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-8.62 0.0002276 -331.3893015 331.5190858 0.1297842
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-8.51 0.0002777 -327.1393027 327.2698860 0.1305834
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-8.40 0.0003391 -322.8893562 323.0203229 0.1309668
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-8.29 0.0004136 -318.6394736 318.7711687 0.1316951
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-8.18 0.0005036 -314.3896690 314.5216321 0.1319631
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-8.07 0.0006128 -310.1399594 310.2725242 0.1325648
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-7.96 0.0007461 -305.8903652 306.0229971 0.1326319
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-7.85 0.0009092 -301.6409118 301.7739288 0.1330170
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-7.74 0.0011082 -297.3916298 297.5243977 0.1327679
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-7.63 0.0013493 -293.1425566 293.2753663 0.1328096
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-7.52 0.0016406 -288.8937379 289.0258242 0.1320863
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-7.41 0.0019926 -284.6452284 284.7768391 0.1316107
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-7.30 0.0024196 -280.3970945 280.5272913 0.1301969
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-7.18 0.0029383 -276.1494167 276.2783862 0.1289696
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-7.07 0.0035676 -271.9022928 272.0288484 0.1265556
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-6.96 0.0043279 -267.6558414 267.7803168 0.1244754
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-6.85 0.0052444 -263.4102057 263.5317756 0.1215699
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-6.74 0.0063503 -259.1655585 259.2839878 0.1184293
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-6.63 0.0076877 -254.9221083 255.0356430 0.1135347
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-6.52 0.0093061 -250.6801071 250.7882034 0.1080962
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-6.41 0.0112599 -246.4398600 246.5401234 0.1002634
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-6.30 0.0136094 -242.2017351 242.2930974 0.0913623
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-6.19 0.0164262 -237.9661749 238.0453212 0.0791463
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-6.08 0.0197997 -233.7337102 233.7987398 0.0650296
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-5.97 0.0238386 -229.5049768 229.5512433 0.0462665
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-5.86 0.0286628 -225.2807353 225.3050835 0.0243482
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-5.75 0.0343940 -221.0618944 221.0577798 -0.0041146
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-5.64 0.0411531 -216.8495329 216.8119976 -0.0375354
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-5.53 0.0490685 -212.6449230 212.5647976 -0.0801254
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-5.42 0.0582853 -208.4495544 208.3194324 -0.1301220
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-5.31 0.0689603 -204.2651616 204.0723743 -0.1927873
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-5.20 0.0812347 -200.0937529 199.8282571 -0.2654958
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-5.08 0.0952018 -195.9376364 195.5823354 -0.3553010
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-4.97 0.1108949 -191.7994373 191.3394573 -0.4599800
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-4.86 0.1283120 -187.6821045 187.0939353 -0.5881692
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-4.75 0.1474486 -183.5889110 182.8526489 -0.7362622
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-4.64 0.1682878 -179.5234528 178.6072760 -0.9161769
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-4.53 0.1907292 -175.4896445 174.3685273 -1.1211172
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-4.42 0.2145082 -171.4916991 170.1226403 -1.3690588
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-4.31 0.2392019 -167.5340784 165.8856481 -1.6484303
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-4.20 0.2643921 -163.6214160 161.6345837 -1.9868323
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-4.09 0.2898749 -159.7584426 157.8660868 -1.8923558
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-3.98 0.3157122 -155.9499479 155.4760752 -0.4738727
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-3.87 0.3420298 -152.2007895 154.3809750 2.1801854
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-3.76 0.3687827 -148.5159123 153.8218476 5.3059353
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-3.65 0.3957973 -144.9003407 152.9172173 8.0168765
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-3.54 0.4229859 -141.3591499 151.1138352 9.7546853
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-3.43 0.4504107 -137.8974504 148.2311272 10.3336768
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-3.32 0.4781345 -134.5203967 144.2567972 9.7364005
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-3.21 0.5060957 -131.2331979 139.2070952 7.9738973
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-3.09 0.5340771 -128.0411051 133.2792743 5.2381692
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-2.98 0.5615627 -124.9493687 127.0564369 2.1070682
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-2.87 0.5874428 -121.9631367 121.4228506 -0.5402861
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-2.76 0.6099303 -119.0872439 117.1205079 -1.9667360
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-2.65 0.6270270 -116.3258843 114.1598505 -2.1660337
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-2.54 0.6374042 -113.6822491 111.6190914 -2.0631577
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-2.43 0.6410994 -111.1582892 109.1702332 -1.9880559
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-2.32 0.6395328 -108.7547216 107.7003435 -1.0543781
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-2.21 0.6348311 -106.4712861 107.7027570 1.2314709
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-2.10 0.6289011 -104.3071294 108.6753863 4.3682569
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-1.99 0.6229348 -102.2611557 109.7427533 7.4815975
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-1.88 0.6174934 -100.3322524 110.1399486 9.8076962
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-1.77 0.6128046 -98.5194003 109.5172266 10.9978263
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-1.66 0.6089972 -96.8217201 107.8015099 10.9797898
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-1.55 0.6062188 -95.2384988 104.9961453 9.7576465
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-1.44 0.6046478 -93.7692170 101.1724481 7.4032311
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-1.33 0.6043812 -92.4135813 96.6997707 4.2861894
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-1.22 0.6051851 -91.1715381 92.3464138 1.1748757
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-1.11 0.6062011 -90.0432252 88.9908802 -1.0523450
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-0.99 0.6059127 -89.0288093 87.1064547 -1.9223546
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-0.88 0.6026707 -88.1282096 86.1741248 -1.9540848
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-0.77 0.5955550 -87.3408020 85.3175487 -2.0232533
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-0.66 0.5848917 -86.6652547 84.9143525 -1.7509021
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-0.55 0.5721088 -86.0995866 85.8662963 -0.2332903
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-0.44 0.5590353 -85.6414250 88.1374637 2.4960387
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-0.33 0.5471751 -85.2883367 90.9666175 5.6782808
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-0.22 0.5375418 -85.0381084 93.4804503 8.4423418
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-0.11 0.5310538 -84.8889441 95.1012204 10.2122764
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0.00 0.5286721 -84.8396401 95.6491029 10.8094628
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0.11 0.5308548 -84.8897564 95.1012204 10.2114640
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0.22 0.5371448 -85.0396957 93.4804503 8.4407546
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0.33 0.5465795 -85.2906243 90.9666175 5.6759932
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0.44 0.5582357 -85.6443010 88.1374637 2.4931627
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0.55 0.5710962 -86.1029006 85.8662963 -0.2366043
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0.66 0.5836588 -86.6688162 84.9143525 -1.7544637
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0.77 0.5941022 -87.3443794 85.3175487 -2.0268307
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0.88 0.6010088 -88.1315300 86.1741247 -1.9574053
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0.99 0.6040599 -89.0315607 87.1064552 -1.9251055
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1.11 0.6041770 -90.0450598 88.9908827 -1.0541771
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1.22 0.6030061 -91.1720758 92.3464181 1.1743423
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1.33 0.6020628 -92.4124127 96.6997758 4.2873631
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1.44 0.6022128 -93.7659069 101.1724528 7.4065458
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1.55 0.6037231 -95.2325905 104.9961487 9.7635583
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1.66 0.6065665 -96.8127465 107.8015119 10.9887654
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1.77 0.6106419 -98.5069078 109.5172271 11.0103193
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1.88 0.6158357 -100.3158384 110.1399475 9.8241091
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1.99 0.6220016 -102.2405121 109.7427510 7.5022388
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2.10 0.6288778 -104.2820838 108.6753835 4.3932997
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2.21 0.6358747 -106.4418365 107.7027550 1.2609185
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2.32 0.6417701 -108.7210661 107.7003433 -1.0207228
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2.43 0.6446217 -111.1208496 109.1702350 -1.9506146
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2.54 0.6422641 -113.6416883 111.6190938 -2.0225945
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2.65 0.6332336 -116.2831156 114.1598529 -2.1232628
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2.76 0.6174377 -119.0434331 117.1205103 -1.9229228
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2.87 0.5961413 -121.9196927 121.4228529 -0.4968398
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2.98 0.5712777 -124.9079235 127.0564393 2.1485158
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3.09 0.5445744 -128.0034805 133.2792766 5.2757961
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3.21 0.5170834 -131.2013621 139.2070975 8.0057354
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3.32 0.4892520 -134.4964089 144.2567995 9.7603907
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3.43 0.4612233 -137.8833928 148.2311295 10.3477367
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3.54 0.4330184 -141.3570472 151.1138376 9.7567904
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3.65 0.4045958 -144.9120708 152.9172196 8.0051488
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3.76 0.3759604 -148.5431226 153.8218500 5.2787273
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3.87 0.3472882 -152.2448242 154.3809773 2.1361531
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3.98 0.3188609 -156.0117921 155.4760775 -0.5357146
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4.09 0.2908569 -159.8386872 157.8660891 -1.9725980
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4.20 0.2632894 -163.7202468 161.6345861 -2.0856607
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4.31 0.2362106 -167.6512912 165.8856504 -1.7656408
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4.42 0.2098955 -171.6267361 170.1226426 -1.5040935
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4.53 0.1847949 -175.6416436 174.3685297 -1.2731139
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4.64 0.1613445 -179.6913037 178.6072783 -1.0840254
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4.75 0.1398179 -183.7713139 182.8526512 -0.9186627
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4.86 0.1203211 -187.8776306 187.0939377 -0.7836929
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4.97 0.1028614 -192.0065899 191.3394597 -0.6671302
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5.08 0.0874100 -196.1549104 195.5823377 -0.5725727
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5.20 0.0739134 -200.3196876 199.8282595 -0.4914281
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5.31 0.0622730 -204.4983838 204.0723766 -0.4260071
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5.42 0.0523337 -208.6888089 208.3194348 -0.3693741
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5.53 0.0439004 -212.8890922 212.5648000 -0.3242922
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5.64 0.0367701 -217.0976456 216.8119999 -0.2856457
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5.75 0.0307578 -221.3131264 221.0577822 -0.2553442
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5.86 0.0257041 -225.5344022 225.3050859 -0.2293163
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5.97 0.0214699 -229.7605211 229.5512456 -0.2092754
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6.08 0.0179291 -233.9906855 233.7987422 -0.1919433
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6.19 0.0149673 -238.2242281 238.0453235 -0.1789046
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6.30 0.0124859 -242.4605910 242.2930997 -0.1674912
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6.41 0.0104052 -246.6993064 246.5401257 -0.1591807
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6.52 0.0086629 -250.9399825 250.7882057 -0.1517768
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6.63 0.0072077 -255.1822910 255.0356454 -0.1466457
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6.74 0.0059945 -259.4259578 259.2839902 -0.1419676
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6.85 0.0049826 -263.6707542 263.5317780 -0.1389762
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6.96 0.0041374 -267.9164895 267.7803191 -0.1361704
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7.07 0.0034308 -272.1630045 272.0288507 -0.1341538
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7.18 0.0028414 -276.4101660 276.2783886 -0.1317775
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7.30 0.0023518 -280.6578631 280.5272937 -0.1305694
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7.41 0.0019459 -284.9060034 284.7768414 -0.1291619
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7.52 0.0016092 -289.1545104 289.0258265 -0.1286839
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7.63 0.0013293 -293.4033208 293.2753686 -0.1279521
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7.74 0.0010964 -297.6523817 297.5244000 -0.1279816
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7.85 0.0009035 -301.9016492 301.7739311 -0.1277181
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7.96 0.0007446 -306.1510871 306.0229995 -0.1280876
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8.07 0.0006141 -310.4006653 310.2725265 -0.1281388
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8.18 0.0005068 -314.6503593 314.5216345 -0.1287248
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8.29 0.0004180 -318.9001488 318.7711711 -0.1289777
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8.40 0.0003444 -323.1500171 323.0203253 -0.1296918
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8.51 0.0002834 -327.3999503 327.2698884 -0.1300619
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8.62 0.0002334 -331.6499370 331.5190881 -0.1308489
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8.73 0.0001924 -335.8999676 335.7688267 -0.1311409
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8.84 0.0001588 -340.1500346 340.0188999 -0.1311346
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8.95 0.0001310 -344.4001314 344.2692669 -0.1308646
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9.06 0.0001079 -348.6502530 348.5193764 -0.1308766
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9.17 0.0000887 -352.9003948 352.7697380 -0.1306568
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9.28 0.0000730 -357.1505534 357.0198542 -0.1306993
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9.40 0.0000602 -361.4007258 361.2702081 -0.1305177
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9.51 0.0000497 -365.6509095 365.5203325 -0.1305770
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9.62 0.0000411 -369.9011026 369.7706779 -0.1304247
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9.73 0.0000338 -374.1513034 374.0208108 -0.1304926
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9.84 0.0000277 -378.4015106 378.2711478 -0.1303628
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9.95 0.0000228 -382.6517231 382.5212890 -0.1304340
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10.06 0.0000188 -386.9019398 386.7716179 -0.1303219
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10.17 0.0000156 -391.1521601 391.0217671 -0.1303930
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10.28 0.0000129 -395.4023833 395.2720882 -0.1302951
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10.39 0.0000106 -399.6526089 399.5222449 -0.1303640
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10.50 0.0000087 -403.9028366 403.7725586 -0.1302779
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10.61 0.0000071 -408.1530658 408.0227226 -0.1303433
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10.72 0.0000059 -412.4032964 412.2730293 -0.1302672
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10.83 0.0000049 -416.6535282 416.5232001 -0.1303281
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10.94 0.0000041 -420.9037608 420.7735001 -0.1302607
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11.05 0.0000033 -425.1539942 425.0236774 -0.1303168
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11.16 0.0000027 -429.4042283 429.2739710 -0.1302573
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11.27 0.0000023 -433.6544629 433.5241546 -0.1303082
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11.39 0.0000019 -437.9046978 437.7744421 -0.1302557
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11.50 0.0000015 -442.1549332 442.0246317 -0.1303015
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11.61 0.0000013 -446.4051688 446.2749133 -0.1302555
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11.72 0.0000011 -450.6554047 450.5251087 -0.1302960
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11.83 0.0000009 -454.9056408 454.7753846 -0.1302562
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11.94 0.0000007 -459.1558770 459.0255856 -0.1302915
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12.05 0.0000006 -463.4061134 463.2758559 -0.1302575
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12.16 0.0000005 -467.6563499 467.5260624 -0.1302875
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12.27 0.0000004 -471.9065865 471.7763274 -0.1302591
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12.38 0.0000004 -476.1568232 476.0265391 -0.1302841
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12.49 0.0000003 -480.4070599 480.2767989 -0.1302611
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12.60 0.0000003 -484.6572967 484.5270158 -0.1302809
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12.71 0.0000002 -488.9075336 488.7772704 -0.1302632
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12.82 0.0000002 -493.1577705 493.0274925 -0.1302780
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12.93 0.0000002 -497.4080074 497.2777420 -0.1302654
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13.04 0.0000002 -501.6582443 501.5279691 -0.1302753
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13.15 0.0000001 -505.9084813 505.7782136 -0.1302677
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13.26 0.0000001 -510.1587183 510.0284457 -0.1302727
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13.37 0.0000001 -514.4089554 514.2786852 -0.1302702
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