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298 lines
7.9 KiB
298 lines
7.9 KiB
# |
|
# Number of atoms |
|
# |
|
71 |
|
# |
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# The current total energy in Eh |
|
# |
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-106.196831730670 |
|
# |
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# The current gradient in Eh/bohr |
|
# |
|
0.000674227956 |
|
0.000680444598 |
|
-0.000621186098 |
|
0.001616919200 |
|
0.000452590030 |
|
0.001106420163 |
|
-0.000331875650 |
|
-0.003766368988 |
|
-0.000920006064 |
|
0.000552182022 |
|
0.001510645235 |
|
0.001497012134 |
|
0.001155354300 |
|
-0.001532226013 |
|
0.000984783012 |
|
-0.000568179895 |
|
-0.000046601034 |
|
-0.000517010439 |
|
-0.000061055401 |
|
0.000795138662 |
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-0.001331170225 |
|
0.000264848844 |
|
0.001060222727 |
|
0.002361365830 |
|
0.000692250217 |
|
-0.002344109916 |
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-0.000208407174 |
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-0.000841845562 |
|
0.000888569825 |
|
0.002135620281 |
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-0.000492952695 |
|
0.000622951310 |
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-0.000916780243 |
|
0.000890703542 |
|
0.000543161148 |
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-0.000353464846 |
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-0.000629810546 |
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-0.002423559792 |
|
0.000239437400 |
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-0.001383784608 |
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0.001029843702 |
|
0.002088063072 |
|
0.001297200269 |
|
0.000232855919 |
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-0.001369415920 |
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-0.001538861413 |
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-0.000406800302 |
|
0.001953764316 |
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-0.001423170738 |
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-0.000299736581 |
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-0.002010535112 |
|
0.001221807696 |
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0.000320479951 |
|
0.001462345388 |
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-0.000573103651 |
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-0.001567618653 |
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-0.001919534563 |
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-0.001275903593 |
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0.001911570932 |
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-0.001203076478 |
|
0.000852740021 |
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-0.000809414147 |
|
0.002033476622 |
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-0.000840225924 |
|
0.000711748649 |
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-0.002846580877 |
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0.000327778682 |
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-0.000483676034 |
|
0.001697544033 |
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-0.000329215074 |
|
0.000453413512 |
|
-0.002234600124 |
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0.000039347681 |
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-0.000373354707 |
|
0.001630186534 |
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-0.000554000242 |
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0.000240485021 |
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-0.001568734425 |
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0.001591999708 |
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0.000304688525 |
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-0.000271873765 |
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-0.001147353652 |
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-0.000114076198 |
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0.000329494468 |
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0.000666711916 |
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0.000260413582 |
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-0.001310991848 |
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-0.000272557884 |
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-0.000201021748 |
|
0.000219282328 |
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-0.000185675804 |
|
0.000201365226 |
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-0.000355359878 |
|
0.000469259216 |
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0.000236371437 |
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-0.000094750991 |
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-0.000670098056 |
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-0.000382643905 |
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0.000653453990 |
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-0.000106180509 |
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0.002808074660 |
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0.001252724466 |
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0.000241209149 |
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-0.000002837353 |
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0.000305548635 |
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0.000267522340 |
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-0.000010442664 |
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0.000150849711 |
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-0.000487198141 |
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-0.000251280421 |
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0.000280259036 |
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0.000258960633 |
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0.000378830486 |
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-0.000158373267 |
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0.000176347289 |
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0.000140295005 |
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-0.000116005045 |
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0.000215869330 |
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0.000011474622 |
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0.000098099163 |
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0.000110930373 |
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-0.000185380719 |
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0.000283172717 |
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-0.000435356264 |
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0.000093839187 |
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-0.000370892491 |
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0.000168091211 |
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0.000138285114 |
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-0.000185785903 |
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0.002481785016 |
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0.001203829079 |
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-0.001062727571 |
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0.002480644873 |
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0.000269609705 |
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0.001509367765 |
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0.000394551009 |
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-0.001109718451 |
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-0.000040711253 |
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0.000774378703 |
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-0.000617269228 |
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0.000317011161 |
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-0.000120474272 |
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0.001477502339 |
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0.000894005337 |
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0.000654745008 |
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-0.000639647752 |
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0.000706281819 |
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0.000319539640 |
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0.000553662910 |
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0.001229862639 |
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0.001511780954 |
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-0.000871744005 |
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0.000565687802 |
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0.000300550028 |
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0.000524559535 |
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0.001041233511 |
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-0.000005920964 |
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-0.000019088603 |
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0.001079955000 |
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0.000489413086 |
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-0.001626088079 |
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-0.000745379269 |
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-0.000667113572 |
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0.000127697979 |
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0.000996572235 |
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-0.000910573302 |
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-0.001313144674 |
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0.000644173881 |
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-0.000338135533 |
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-0.000904375066 |
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0.000659953845 |
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-0.000348241768 |
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-0.000150943133 |
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0.001548975949 |
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-0.000457891780 |
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0.000640386799 |
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0.000764492375 |
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-0.000608245787 |
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-0.000863288259 |
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0.000964407254 |
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-0.002625852378 |
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-0.000664439863 |
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0.000984196489 |
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-0.002623847741 |
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-0.000550082411 |
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-0.001080096568 |
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-0.000183001346 |
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-0.000726152499 |
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-0.000721430853 |
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-0.000907216317 |
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0.000545642701 |
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-0.000946654513 |
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-0.000531366740 |
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0.000807431985 |
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-0.000409195783 |
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-0.000478822589 |
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-0.000326310394 |
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-0.001325318294 |
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-0.000182611548 |
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0.001001948384 |
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-0.002754299389 |
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-0.000115345797 |
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0.000694234257 |
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-0.002772804129 |
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0.000229660758 |
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0.000697944269 |
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-0.002825157839 |
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0.002164757283 |
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0.000898137312 |
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-0.001549300120 |
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-0.000301001215 |
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0.000113095273 |
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0.000448530991 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 11.2976954 -5.0017672 8.4371308 |
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6 11.0509311 -4.0792889 6.1090126 |
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6 13.1540058 -2.6430107 4.8625477 |
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6 13.1597995 -2.8777150 1.9936868 |
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6 15.1546219 -1.1263409 0.8637619 |
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6 17.6203873 -1.0170415 2.3000566 |
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6 19.6564325 0.2491804 1.2241563 |
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6 19.3913950 1.5060812 -1.3092213 |
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6 21.2541549 3.6794332 -1.5635075 |
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6 23.9337083 2.7129031 -1.1910463 |
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6 24.2045614 1.4245254 1.3293362 |
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6 26.5115020 1.2866485 2.5048470 |
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6 28.8489214 2.3977280 1.3144035 |
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6 31.2520199 1.0766343 2.1982040 |
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6 31.3449754 0.9087994 5.0205233 |
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6 33.5472880 1.1850790 6.3640989 |
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6 33.5637083 0.9112333 8.9901628 |
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6 31.4207001 0.1818695 10.2586412 |
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6 31.3458939 -0.0462455 13.0844216 |
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6 29.6808842 -2.2555045 13.8892542 |
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6 27.1271596 -2.1300246 12.6595943 |
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6 25.0168125 -2.9903880 13.8426831 |
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6 22.6404610 -3.1071390 12.5965218 |
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6 20.4742185 -3.9238279 13.8245708 |
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6 18.1716319 -4.1394626 12.5523201 |
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6 15.9418606 -4.9688687 13.7721626 |
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6 13.7360138 -5.2207298 12.4684839 |
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6 13.6244071 -4.6908479 9.8573353 |
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6 15.7769574 -3.8755586 8.6190088 |
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6 18.0646532 -3.5590489 9.9264230 |
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6 20.2407107 -2.6461696 8.6668692 |
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6 20.0799929 -1.8191309 6.0801622 |
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6 17.8425748 -2.0751015 4.7116232 |
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6 15.7113081 -3.6024583 5.7981547 |
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6 22.2124751 -0.6888503 4.9315975 |
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6 22.0130884 0.3363498 2.4696658 |
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6 24.5556623 -0.6063741 6.2267317 |
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6 26.7219958 0.2671703 4.9788244 |
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6 29.0871413 0.3008503 6.2918244 |
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6 29.1697686 -0.2476772 8.8963453 |
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6 26.9775884 -1.2326491 10.1232524 |
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6 24.7063874 -1.4311708 8.7885134 |
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6 22.5113334 -2.3977291 9.9982805 |
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1 9.7544856 -5.9693088 9.3617779 |
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1 9.2937198 -4.2368022 5.0804643 |
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1 12.9540855 -0.6329911 5.3637331 |
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1 11.3092812 -2.3929766 1.2167501 |
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1 13.5614090 -4.8376943 1.4810634 |
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1 14.3795316 0.7942325 0.8073748 |
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1 15.5208897 -1.6953762 -1.0872227 |
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1 17.4763398 2.2249853 -1.5583675 |
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1 19.7377362 0.1183421 -2.8070845 |
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1 21.0684044 4.5652009 -3.4182204 |
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1 20.8372925 5.1036746 -0.1277104 |
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1 24.3986179 1.3752891 -2.7023864 |
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1 25.2451783 4.2975782 -1.3228111 |
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1 28.9498742 4.4037633 1.8249291 |
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1 28.7473058 2.2707274 -0.7395327 |
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1 31.2780246 -0.8490839 1.4348896 |
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1 32.9135704 2.0609555 1.4716791 |
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1 35.2831294 1.6431850 5.3896627 |
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1 35.2927237 1.2488418 10.0242375 |
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1 30.5604894 1.7082233 13.8570036 |
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1 33.2523021 -0.2666997 13.8417996 |
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1 30.5846345 -4.0249842 13.3013778 |
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1 29.4863693 -2.3052609 15.9426435 |
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1 25.1198110 -3.6551926 15.7728153 |
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1 20.5674127 -4.4160414 15.8055454 |
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1 16.0297784 -5.4105727 15.7642288 |
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1 12.0384136 -5.8504567 13.4144756 |
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1 15.9384454 -5.5454457 5.0555804
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