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Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- NVT_OrbMolV2/NaBF4-NaPF6_EC-PC-1-1_0p5M-0p5M.xyz +0 -0
- NVT_OrbMolV2/NaBF4_tetraglyme-TEP-3-7_1M.xyz +0 -0
- NVT_OrbMolV2/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_DME_1M-r2.xyz +0 -0
- NVT_OrbMolV2/NaClO4_DME_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_EC-DEC-1-1_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_EC-DMC-1-1_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_EC-DME-1-1_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_EC-PC-1-1_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_PC_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_water_10M.xyz +908 -0
- NVT_OrbMolV2/NaClO4_water_17M-r2.xyz +1346 -0
- NVT_OrbMolV2/NaClO4_water_17M.xyz +1346 -0
- NVT_OrbMolV2/NaClO4_water_1M.xyz +0 -0
- NVT_OrbMolV2/NaClO4_water_5M.xyz +1574 -0
- NVT_OrbMolV2/NaFSI-KFSI_DME_1M-0p05M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME-BTFE-1-2_2p1M.xyz +1485 -0
- NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-1.xyz +886 -0
- NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-2.xyz +1186 -0
- NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-3.xyz +1486 -0
- NVT_OrbMolV2/NaFSI_DME-TTE_r-1-2p25-3.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_0p5M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_1M-r2.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_1M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_2M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_3M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_3p8M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_4M-r2.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_4M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_5M-r2.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_5M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_DME_r-1-1p2.xyz +586 -0
- NVT_OrbMolV2/NaFSI_Pyr13FSI_3p8M.xyz +1030 -0
- NVT_OrbMolV2/NaFSI_Pyr13FSI_r-1-9.xyz +0 -0
- NVT_OrbMolV2/NaFSI_TMP_3p3M.xyz +1777 -0
- NVT_OrbMolV2/NaFSI_diglyme-BTFE-1-2_1p2M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_diglyme_1M.xyz +0 -0
- NVT_OrbMolV2/NaFSI_water_21M.xyz +1508 -0
- NVT_OrbMolV2/NaOTf_DME_1M-r2.xyz +0 -0
- NVT_OrbMolV2/NaOTf_DME_1M.xyz +0 -0
- NVT_OrbMolV2/NaOTf_diglyme_1M.xyz +0 -0
- NVT_OrbMolV2/NaOTf_tetraglyme_1M.xyz +0 -0
- NVT_OrbMolV2/NaOTf_water_9p26M.xyz +1244 -0
- NVT_OrbMolV2/NaPF6-NaDFOB_EC-DEC-3-7_1M-0p1M.xyz +0 -0
- NVT_OrbMolV2/NaPF6-NaFSI_DME_0p8M-0p2M.xyz +0 -0
- NVT_OrbMolV2/NaPF6_DME-TMP-7-3_1M.xyz +0 -0
- NVT_OrbMolV2/NaPF6_DME_1M-r2.xyz +0 -0
- NVT_OrbMolV2/NaPF6_DME_1M.xyz +0 -0
- NVT_OrbMolV2/NaPF6_DME_1M_FEC5wt.xyz +0 -0
- NVT_OrbMolV2/NaPF6_EA_1M_FEC5wt.xyz +0 -0
NVT_OrbMolV2/NaBF4-NaPF6_EC-PC-1-1_0p5M-0p5M.xyz
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NVT_OrbMolV2/NaBF4_tetraglyme-TEP-3-7_1M.xyz
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NVT_OrbMolV2/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz
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NVT_OrbMolV2/NaClO4_DME_1M-r2.xyz
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NVT_OrbMolV2/NaClO4_DME_1M.xyz
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NVT_OrbMolV2/NaClO4_EC-DEC-1-1_1M.xyz
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NVT_OrbMolV2/NaClO4_EC-DMC-1-1_1M.xyz
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NVT_OrbMolV2/NaClO4_EC-DME-1-1_1M.xyz
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NVT_OrbMolV2/NaClO4_EC-PC-1-1_1M.xyz
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NVT_OrbMolV2/NaClO4_PC_1M.xyz
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NVT_OrbMolV2/NaClO4_water_10M.xyz
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|
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|
|
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|
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|
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|
|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
| 1 |
+
906
|
| 2 |
+
Lattice="25.350000381469727 0.0 0.0 0.0 25.350000381469727 0.0 0.0 0.0 25.350000381469727" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na -4.25359154 9.62389565 9.19675159
|
| 4 |
+
Na 8.17344189 12.03962421 9.16080189
|
| 5 |
+
Na 5.13471079 21.52767372 4.41325903
|
| 6 |
+
Na 8.02632999 3.07064199 18.71585083
|
| 7 |
+
Na 8.47700691 18.88372803 9.46317387
|
| 8 |
+
Na 16.29652405 7.63290501 4.27072954
|
| 9 |
+
Na 21.05506134 6.00092983 7.80654144
|
| 10 |
+
Na 6.82366991 11.05763435 13.18777847
|
| 11 |
+
Na 2.72898960 8.97254848 9.89491367
|
| 12 |
+
Na 2.76935887 4.20955181 7.54366398
|
| 13 |
+
Na 7.77582407 22.89815712 8.77353859
|
| 14 |
+
Na 7.87845230 20.00854492 14.61850357
|
| 15 |
+
Na 27.06077003 11.86833668 12.92851067
|
| 16 |
+
Na 24.40316963 10.51693821 16.41012001
|
| 17 |
+
Na 19.75781250 6.78879404 13.32260609
|
| 18 |
+
Na 4.96831322 17.23583221 10.39301682
|
| 19 |
+
Na 5.87279987 6.47534037 16.31447411
|
| 20 |
+
Na 4.72878361 17.03484917 23.92175674
|
| 21 |
+
Na 5.25997019 21.11564827 19.94109344
|
| 22 |
+
Na 2.06282616 6.25043154 22.77925301
|
| 23 |
+
Na 8.09314632 12.89989662 5.69833279
|
| 24 |
+
Na 7.61766863 5.64786768 22.43520355
|
| 25 |
+
Na 2.96659064 16.15716171 16.97664642
|
| 26 |
+
Na 1.52788663 29.62674332 18.70544434
|
| 27 |
+
Na 20.25954628 6.04010868 28.40966225
|
| 28 |
+
Na 17.96615791 5.16033459 22.61577225
|
| 29 |
+
Na -1.42774141 4.86585617 13.69677448
|
| 30 |
+
Na 10.07623100 20.78143883 3.82718992
|
| 31 |
+
Na 12.25737095 6.05843735 20.89688492
|
| 32 |
+
Na 10.34711933 24.71099091 19.78103638
|
| 33 |
+
Na 5.23104620 23.95920563 24.29278564
|
| 34 |
+
Na 17.11608887 7.85565948 8.46760178
|
| 35 |
+
Na 13.90210915 7.19482565 24.31941414
|
| 36 |
+
Na 9.11952400 -0.49816376 14.33455849
|
| 37 |
+
Na 4.46785212 17.67254829 13.73387337
|
| 38 |
+
Na 24.16642380 4.06961155 25.71599579
|
| 39 |
+
Na -7.09735394 28.78088570 2.19246626
|
| 40 |
+
Na 5.82416010 23.44692612 13.34917927
|
| 41 |
+
Na 6.89031219 16.21697998 29.42343903
|
| 42 |
+
Na 13.00862980 25.34330940 23.60675049
|
| 43 |
+
O 5.38281441 3.40047336 5.41326332
|
| 44 |
+
Cl 4.89618111 2.67284822 4.22840738
|
| 45 |
+
O 3.40873599 2.61034369 4.33690357
|
| 46 |
+
O 5.46915531 1.32847273 4.15370607
|
| 47 |
+
O 5.31316710 3.34701681 2.99088430
|
| 48 |
+
O 13.71019363 7.52458239 27.89236450
|
| 49 |
+
Cl 13.77798176 9.01162434 27.61634827
|
| 50 |
+
O 13.40833759 9.21384811 26.15957069
|
| 51 |
+
O 15.16925240 9.52556610 27.79876328
|
| 52 |
+
O 12.88275528 9.75578403 28.53051376
|
| 53 |
+
O 5.34766150 19.39180565 23.66492081
|
| 54 |
+
Cl 4.24915600 20.39685822 23.38035965
|
| 55 |
+
O 3.55965495 20.76102066 24.60834694
|
| 56 |
+
O 3.21104527 19.72490120 22.44660378
|
| 57 |
+
O 4.82623768 21.62952042 22.74604034
|
| 58 |
+
O -0.13527986 3.05773115 23.22068787
|
| 59 |
+
Cl 0.86505610 3.20345449 22.13256836
|
| 60 |
+
O 0.76170754 4.54758549 21.50149345
|
| 61 |
+
O 0.57987797 2.18872190 21.05066299
|
| 62 |
+
O 2.24988699 3.07648373 22.67048264
|
| 63 |
+
O 19.36267853 6.06962681 5.48210382
|
| 64 |
+
Cl 18.21209717 5.12894630 5.87230539
|
| 65 |
+
O 17.45795441 4.82412624 4.58493090
|
| 66 |
+
O 17.20777893 5.71413708 6.77856255
|
| 67 |
+
O 18.81643677 3.89316392 6.46152687
|
| 68 |
+
O 19.10193443 8.28857327 6.93681526
|
| 69 |
+
Cl 19.69857979 8.72187996 5.56134748
|
| 70 |
+
O 18.74794388 8.57341957 4.46031094
|
| 71 |
+
O 20.97618675 7.93886995 5.28664970
|
| 72 |
+
O 20.05302048 10.17977428 5.65858841
|
| 73 |
+
O 2.51270771 8.27880096 6.91339302
|
| 74 |
+
Cl 3.96750641 8.04407406 6.53451633
|
| 75 |
+
O 4.40711689 9.12484837 5.69043398
|
| 76 |
+
O 4.09789038 6.77587080 5.71987820
|
| 77 |
+
O 4.76498985 7.97903633 7.79317522
|
| 78 |
+
O 17.82918930 7.05280018 27.45322418
|
| 79 |
+
Cl 16.93429947 6.43946552 26.39529419
|
| 80 |
+
O 16.00084305 5.50806379 27.04001045
|
| 81 |
+
O 17.82971191 5.68238020 25.52474213
|
| 82 |
+
O 16.22081184 7.46948910 25.63843918
|
| 83 |
+
O 8.77048588 23.01476097 0.41812912
|
| 84 |
+
Cl 7.45840454 15.69248390 7.89928865
|
| 85 |
+
O 6.20414925 15.69073105 8.75466442
|
| 86 |
+
O 8.54746056 16.32163811 8.77608681
|
| 87 |
+
O 7.97041941 14.25432491 7.68407822
|
| 88 |
+
O 4.52662277 10.08433247 10.81120968
|
| 89 |
+
Cl 4.35118532 12.97566319 9.62029552
|
| 90 |
+
O 1.08593583 10.10824490 11.11027431
|
| 91 |
+
O 6.09440517 12.42821693 4.59045553
|
| 92 |
+
O 7.22484016 10.88052845 7.32013893
|
| 93 |
+
O 22.90198898 6.04187012 11.66859055
|
| 94 |
+
Cl 22.53895760 7.44391346 11.19784927
|
| 95 |
+
O 21.42978668 7.98453093 11.96662998
|
| 96 |
+
O 22.25220299 7.45310307 9.73154163
|
| 97 |
+
O 23.70029831 8.33811474 11.50619125
|
| 98 |
+
O 7.76137400 22.03206825 5.50120401
|
| 99 |
+
Cl 8.54313469 23.29089928 5.47091007
|
| 100 |
+
O 8.88587475 23.83414459 6.83021450
|
| 101 |
+
O 7.76723623 24.30977058 4.76747465
|
| 102 |
+
O 9.81582451 23.04779434 4.73914957
|
| 103 |
+
O 14.92727470 3.45992994 22.22517204
|
| 104 |
+
Cl 14.58987236 4.20555496 23.44618607
|
| 105 |
+
O 15.58895206 5.31271076 23.50298500
|
| 106 |
+
O 14.51130772 3.37910533 24.65740967
|
| 107 |
+
O 13.28569317 4.95143223 23.28676605
|
| 108 |
+
O 24.12457275 7.03735971 26.09407234
|
| 109 |
+
Cl 24.70831490 7.27650833 24.73231316
|
| 110 |
+
O 24.62150192 5.97017241 24.05097771
|
| 111 |
+
O 26.14279747 7.70123196 24.79531097
|
| 112 |
+
O 23.87494087 8.30973339 24.04112053
|
| 113 |
+
O 18.35375214 6.15228748 9.47347164
|
| 114 |
+
Cl 18.95414925 5.07322645 10.26964474
|
| 115 |
+
O 20.42595100 5.30100918 10.42733288
|
| 116 |
+
O 18.79524231 3.84355879 9.47846985
|
| 117 |
+
O 18.29273987 5.03191757 11.61711788
|
| 118 |
+
O 10.68500519 19.93599129 8.58615494
|
| 119 |
+
Cl 11.03863049 20.72715378 7.34973049
|
| 120 |
+
O 9.81332302 20.94031334 6.54389620
|
| 121 |
+
O 11.98157024 19.98005867 6.54126835
|
| 122 |
+
O 11.62223911 22.05409622 7.66257191
|
| 123 |
+
O 21.89181709 3.47899795 24.80869102
|
| 124 |
+
Cl 20.52709770 4.08885241 25.07130051
|
| 125 |
+
O 19.47440338 3.14534163 25.56509209
|
| 126 |
+
O 20.12243462 4.60222006 23.71471596
|
| 127 |
+
O 20.60043144 5.10846853 26.07818222
|
| 128 |
+
O 7.00424528 17.68807030 14.09593773
|
| 129 |
+
Cl 8.05698586 17.40546608 13.11631584
|
| 130 |
+
O 9.20197392 18.27089119 13.43719673
|
| 131 |
+
O 7.50978184 17.84967804 11.77926445
|
| 132 |
+
O 8.50342274 15.98913670 13.01092911
|
| 133 |
+
O 7.74928522 24.13013840 16.62134743
|
| 134 |
+
Cl 7.68666124 22.79570389 17.32855034
|
| 135 |
+
O 7.08757734 22.92499733 18.68118095
|
| 136 |
+
O 9.09257889 22.25485039 17.47115898
|
| 137 |
+
O 6.86943340 21.86500549 16.48355103
|
| 138 |
+
O 10.55134773 7.33259249 19.47431755
|
| 139 |
+
Cl 9.17343235 6.83078146 19.42728615
|
| 140 |
+
O 8.21365547 7.73307514 20.17406464
|
| 141 |
+
O 9.03134155 5.51859665 20.10993004
|
| 142 |
+
O 8.62560558 6.76193619 18.02698135
|
| 143 |
+
O 16.93429184 6.72730207 20.92757034
|
| 144 |
+
Cl 15.51474953 6.97491217 20.52593994
|
| 145 |
+
O 14.72093964 7.56422377 21.66997147
|
| 146 |
+
O 14.95021248 5.68609047 20.14752007
|
| 147 |
+
O 15.61871433 7.96337891 19.41442108
|
| 148 |
+
O 4.50414658 16.43218994 19.07066536
|
| 149 |
+
Cl 4.31581497 17.38838005 20.17872620
|
| 150 |
+
O 3.04019547 17.06692696 20.85888863
|
| 151 |
+
O 4.19826126 18.78075409 19.63426781
|
| 152 |
+
O 5.47919893 17.21472549 21.14527702
|
| 153 |
+
O 19.33238029 5.19133997 16.04363441
|
| 154 |
+
Cl 18.57274437 6.00263405 17.08373451
|
| 155 |
+
O 19.14589500 5.97265816 18.46158981
|
| 156 |
+
O 17.22447205 5.38513374 17.11907005
|
| 157 |
+
O 18.33113670 7.41074085 16.59209251
|
| 158 |
+
O 11.04626846 22.62523460 11.84167385
|
| 159 |
+
Cl 9.67109394 22.08380699 11.87552357
|
| 160 |
+
O 9.07912159 22.74480820 13.07838058
|
| 161 |
+
O 9.78340912 20.57565308 12.07351112
|
| 162 |
+
O 8.96498203 22.39442635 10.61614227
|
| 163 |
+
O 25.67273903 12.97428513 17.45767784
|
| 164 |
+
Cl 26.90782738 12.81965542 16.62793922
|
| 165 |
+
O 27.12230301 13.99314785 15.84559917
|
| 166 |
+
O 26.60749245 11.77625656 15.58438396
|
| 167 |
+
O 28.14151382 12.47844505 17.40419769
|
| 168 |
+
O 6.75219059 3.39517975 14.22713375
|
| 169 |
+
Cl 7.98368311 3.18857265 15.00367737
|
| 170 |
+
O 8.04948235 1.81472611 15.63738537
|
| 171 |
+
O 8.05151176 4.25064564 16.01661873
|
| 172 |
+
O 9.20278263 3.26505828 14.16004086
|
| 173 |
+
O 6.55128670 18.80417442 28.54029655
|
| 174 |
+
Cl 7.54905558 19.03827095 27.41904831
|
| 175 |
+
O 8.86936760 18.44797516 27.82634163
|
| 176 |
+
O 7.54621077 20.45281792 27.12275696
|
| 177 |
+
O 7.10634089 18.21479034 26.25529289
|
| 178 |
+
O 25.97411728 3.92636371 14.62876415
|
| 179 |
+
Cl 25.82483101 2.61443877 15.33672428
|
| 180 |
+
O 25.78766060 1.54671896 14.34069443
|
| 181 |
+
O 24.56140709 2.63941169 16.14737320
|
| 182 |
+
O 27.02354050 2.49945188 16.26178932
|
| 183 |
+
O 22.43805313 4.50796652 28.56038284
|
| 184 |
+
Cl 22.17513466 3.05535746 28.74700737
|
| 185 |
+
O 22.66041183 2.24436736 27.58694839
|
| 186 |
+
O 20.68321037 2.88399363 28.80885696
|
| 187 |
+
O 22.84992790 2.69200182 30.03205299
|
| 188 |
+
O 4.06273603 18.29656410 16.60186195
|
| 189 |
+
Cl 5.06900358 19.42123604 16.76776886
|
| 190 |
+
O 5.39302683 19.68410873 15.31963825
|
| 191 |
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O 6.38030815 19.03587723 17.42147636
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|
NVT_OrbMolV2/NaClO4_water_17M-r2.xyz
ADDED
|
@@ -0,0 +1,1346 @@
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
| 1 |
+
1344
|
| 2 |
+
Lattice="29.540000915527344 0.0 0.0 0.0 29.540000915527344 0.0 0.0 0.0 29.540000915527344" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 27.71335793 27.90544891 19.41629219
|
| 4 |
+
Na -0.42489114 21.49470520 32.37786865
|
| 5 |
+
Na 17.52879143 21.47625351 12.62603760
|
| 6 |
+
Na -1.90864694 22.60659218 12.43363094
|
| 7 |
+
Na 10.48851109 11.20569420 24.38145447
|
| 8 |
+
Na 16.82712746 20.08518219 27.79335976
|
| 9 |
+
Na 25.52099991 8.91262817 17.59814644
|
| 10 |
+
Na -6.34640980 22.23764992 16.73027039
|
| 11 |
+
Na 11.87800312 19.88566017 31.25327110
|
| 12 |
+
Na 26.40488243 2.66645217 19.20102882
|
| 13 |
+
Na 6.23184252 -6.76823330 28.44825363
|
| 14 |
+
Na 9.19691563 22.20252609 11.35890675
|
| 15 |
+
Na 11.94540405 21.15743256 22.10034370
|
| 16 |
+
Na 1.63557851 8.61766434 19.42974472
|
| 17 |
+
Na 0.53516889 12.58531475 14.39684391
|
| 18 |
+
Na 12.68836689 24.56508827 26.70430946
|
| 19 |
+
Na 15.00825787 14.94746399 22.34030533
|
| 20 |
+
Na 17.22475243 21.97906494 31.32006645
|
| 21 |
+
Na 8.83102989 22.25386238 21.73918915
|
| 22 |
+
Na 22.29796219 21.21353722 6.65452433
|
| 23 |
+
Na 3.08448529 17.74487114 6.28670549
|
| 24 |
+
Na 16.52628136 15.04561234 15.26536369
|
| 25 |
+
Na 5.70743513 13.80707836 26.99756241
|
| 26 |
+
Na 13.84761524 4.73117828 21.72587395
|
| 27 |
+
Na 12.03387833 13.85808468 14.78263855
|
| 28 |
+
Na 14.26893139 19.94320488 10.97948742
|
| 29 |
+
Na 5.88239098 15.03402615 12.31615162
|
| 30 |
+
Na 22.15360832 22.34593201 11.35594082
|
| 31 |
+
Na 3.40583467 23.93977547 26.81211853
|
| 32 |
+
Na 9.44687843 17.24950218 20.34382057
|
| 33 |
+
Na 22.46105194 11.83898830 13.92842484
|
| 34 |
+
Na 20.05471992 30.41866684 15.24671078
|
| 35 |
+
Na 12.23198795 25.20619583 22.40492630
|
| 36 |
+
Na 18.00444412 -0.96156788 22.08458138
|
| 37 |
+
Na 8.28585529 14.02301121 4.48151779
|
| 38 |
+
Na -0.70313466 22.19794083 8.01065254
|
| 39 |
+
Na 9.58141994 16.31550980 7.24214172
|
| 40 |
+
Na 4.94357061 19.40809441 23.17305946
|
| 41 |
+
Na 7.15572643 23.01539993 17.47422409
|
| 42 |
+
Na 1.14173853 15.19519329 22.05840874
|
| 43 |
+
Na -5.44044542 -1.82637930 24.88508987
|
| 44 |
+
Na 21.52607727 -3.89250708 19.53488350
|
| 45 |
+
Na 5.46732187 11.85356617 16.38446236
|
| 46 |
+
Na -4.97790813 25.41670990 22.07659531
|
| 47 |
+
Na 10.87450123 22.37914085 14.47090816
|
| 48 |
+
Na 6.26489782 9.15550423 13.61920929
|
| 49 |
+
Na 19.07458496 12.30574036 18.14630890
|
| 50 |
+
Na 18.40581894 8.15762711 16.10951805
|
| 51 |
+
Na 8.01857758 17.97843361 11.13132191
|
| 52 |
+
Na 4.88432312 18.31198883 16.82709694
|
| 53 |
+
Na 4.79028416 23.50343513 13.36955166
|
| 54 |
+
Na 6.37360907 12.29274178 10.40961552
|
| 55 |
+
Na 17.45188332 24.20806885 15.23032284
|
| 56 |
+
Na 23.48790741 5.79658365 14.90392780
|
| 57 |
+
Na 16.38271904 8.80200958 22.30355072
|
| 58 |
+
Na -3.46530628 -5.25753355 25.88626289
|
| 59 |
+
Na 7.47355270 15.85507202 22.77781487
|
| 60 |
+
Na 5.57899618 20.65989304 3.23513746
|
| 61 |
+
Na 7.60869026 17.59111214 31.49794579
|
| 62 |
+
Na 14.38659954 20.34359741 7.36410427
|
| 63 |
+
Na 22.32034874 17.29107285 13.57393360
|
| 64 |
+
Na 23.08138275 2.47302651 20.45024872
|
| 65 |
+
Na 2.59839201 20.35605431 8.96793652
|
| 66 |
+
Na 26.03715706 17.56682968 11.97498894
|
| 67 |
+
Na 7.87960863 25.72791481 23.55108261
|
| 68 |
+
Na 12.17823982 0.07370599 22.40805817
|
| 69 |
+
Na 7.80134392 19.88876534 27.18157196
|
| 70 |
+
Na 23.38247299 -0.59189272 18.72972679
|
| 71 |
+
Na 15.86037636 25.15107918 12.10905361
|
| 72 |
+
Na 8.29985237 27.20012093 17.34857559
|
| 73 |
+
Na 0.39544955 19.76664543 27.17609787
|
| 74 |
+
Na 11.85372734 16.96641922 25.03304672
|
| 75 |
+
Na 16.10552406 30.88979149 17.78507614
|
| 76 |
+
Na 2.68609548 16.78106499 27.92740631
|
| 77 |
+
Na 1.88942778 12.02575970 17.34292030
|
| 78 |
+
Na 4.25756168 14.28865528 18.63920403
|
| 79 |
+
Na 9.83300686 16.10854721 13.25665474
|
| 80 |
+
Na 27.05467033 6.41362095 15.57137012
|
| 81 |
+
Na 4.43744612 13.74074173 22.17080688
|
| 82 |
+
Na 12.71849728 15.92679119 30.03096962
|
| 83 |
+
Na 13.54555225 11.57907867 21.12109184
|
| 84 |
+
Na 25.71358490 19.14020348 7.89483881
|
| 85 |
+
Na 12.44574261 28.20309067 18.69108391
|
| 86 |
+
Na 20.73134232 5.20854425 17.56306839
|
| 87 |
+
Na 19.35273552 17.89364052 17.65463448
|
| 88 |
+
O 13.46568775 1.18011296 18.93777657
|
| 89 |
+
Cl 12.37759113 2.23412657 18.99815750
|
| 90 |
+
O 11.73148823 1.95418465 20.30211067
|
| 91 |
+
O 11.31571674 2.12675524 17.92707825
|
| 92 |
+
O 13.00448322 3.60260916 18.90793037
|
| 93 |
+
O 17.38591003 15.96963692 20.86801529
|
| 94 |
+
Cl 17.71524620 15.64843273 19.41159439
|
| 95 |
+
O 19.19770813 15.72137356 19.23951721
|
| 96 |
+
O 17.09579659 16.58236122 18.41692924
|
| 97 |
+
O 17.23617935 14.19407558 19.13424492
|
| 98 |
+
O 16.26988602 1.31736124 20.30611801
|
| 99 |
+
Cl 15.42654419 1.19438469 21.57250595
|
| 100 |
+
O 16.37666512 1.23967588 22.79225349
|
| 101 |
+
O 14.69528198 -0.11896987 21.40235138
|
| 102 |
+
O 14.46508503 2.28137326 21.66293716
|
| 103 |
+
O 18.40161324 23.14736557 33.40950394
|
| 104 |
+
Cl 19.33436584 22.18035698 34.04087067
|
| 105 |
+
O 19.17805672 20.88780022 33.35660172
|
| 106 |
+
O 18.95263672 22.08061409 35.53434372
|
| 107 |
+
O 20.71286392 22.67709351 33.85724640
|
| 108 |
+
O -1.65439010 9.51494312 17.45808792
|
| 109 |
+
Cl -0.52741468 9.30973816 16.52108192
|
| 110 |
+
O -0.25218990 10.61658287 15.82632446
|
| 111 |
+
O -0.95435226 8.30176449 15.46792412
|
| 112 |
+
O 0.66204381 8.80617142 17.22601891
|
| 113 |
+
O 5.99476051 17.39019966 21.05069542
|
| 114 |
+
Cl 4.78502560 17.00656128 20.21121979
|
| 115 |
+
O 4.10306549 15.86239052 20.84489632
|
| 116 |
+
O 5.17347574 16.61739731 18.82333565
|
| 117 |
+
O 3.80683422 18.15359116 20.17739487
|
| 118 |
+
O 12.15194798 3.11634254 23.71997643
|
| 119 |
+
Cl 12.97824764 2.64291072 24.81368065
|
| 120 |
+
O 14.16415119 3.53982377 24.93134117
|
| 121 |
+
O 13.46312714 1.28566051 24.55573463
|
| 122 |
+
O 12.12367249 2.66120148 26.02514267
|
| 123 |
+
O 4.80062246 12.26808453 14.11846542
|
| 124 |
+
Cl 3.90660644 11.76361370 13.02034569
|
| 125 |
+
O 2.51073694 11.88511372 13.44322491
|
| 126 |
+
O 4.23711109 10.38261414 12.67700386
|
| 127 |
+
O 4.22646332 12.54324532 11.79845333
|
| 128 |
+
O 10.72091103 13.39957237 23.14854240
|
| 129 |
+
Cl 11.38618088 14.48077393 22.34310532
|
| 130 |
+
O 12.09571171 13.93416405 21.13929749
|
| 131 |
+
O 12.38499260 15.27662754 23.03307343
|
| 132 |
+
O 10.32285881 15.42608356 21.90061760
|
| 133 |
+
O 13.43495560 8.32755375 22.01689911
|
| 134 |
+
Cl 12.14588261 8.04015732 22.64735603
|
| 135 |
+
O 11.68071938 6.63069773 22.31969261
|
| 136 |
+
O 11.07908916 9.04786396 22.22306252
|
| 137 |
+
O 12.39738178 8.21027851 24.13835526
|
| 138 |
+
O 25.56900215 10.05747700 15.04515457
|
| 139 |
+
Cl 25.30197334 9.21746159 13.85079288
|
| 140 |
+
O 24.34672928 9.93424511 12.97175217
|
| 141 |
+
O 24.84322739 7.87580299 14.28119755
|
| 142 |
+
O 26.51939201 9.05704212 13.00791550
|
| 143 |
+
O -1.15604961 18.15193367 25.23382187
|
| 144 |
+
Cl -0.32101059 16.94302368 25.28106689
|
| 145 |
+
O -0.66965795 16.09489441 24.12261581
|
| 146 |
+
O -0.38391727 16.15756035 26.53037071
|
| 147 |
+
O 1.05875456 17.48899651 25.14636803
|
| 148 |
+
O 23.93750381 19.46680069 13.16840553
|
| 149 |
+
Cl 24.46092987 20.70874977 13.82298470
|
| 150 |
+
O 25.91780663 20.89046669 13.51262474
|
| 151 |
+
O 24.27128792 20.68315697 15.32251644
|
| 152 |
+
O 23.72873116 21.85339355 13.17163372
|
| 153 |
+
O 7.75731897 13.20475960 12.98086548
|
| 154 |
+
Cl 8.35054779 12.13008404 13.82609844
|
| 155 |
+
O 7.85287476 10.83606625 13.26510334
|
| 156 |
+
O 7.84834576 12.36072063 15.28470039
|
| 157 |
+
O 9.83145809 12.25594711 13.80320930
|
| 158 |
+
O 25.75586128 26.64698219 17.77928734
|
| 159 |
+
Cl 25.21147346 25.45509911 18.51207733
|
| 160 |
+
O 25.30905151 24.22848892 17.63046265
|
| 161 |
+
O 23.82081604 25.92186356 18.82591629
|
| 162 |
+
O 25.98631859 25.33922195 19.78464508
|
| 163 |
+
O 0.24695180 18.43935776 10.38676834
|
| 164 |
+
Cl -0.82371724 19.51189423 10.50465488
|
| 165 |
+
O -1.04729974 19.87817192 11.92695236
|
| 166 |
+
O -2.01826286 18.89421844 9.76884747
|
| 167 |
+
O -0.38695222 20.69534302 9.77340412
|
| 168 |
+
O 7.01406717 20.88985634 10.87583923
|
| 169 |
+
Cl 5.56543636 21.12406540 10.84398079
|
| 170 |
+
O 5.30661297 22.52922821 11.08948898
|
| 171 |
+
O 4.82925129 20.32176399 11.82819939
|
| 172 |
+
O 5.02468491 20.72662163 9.47711849
|
| 173 |
+
O 22.79479980 21.19446564 20.42124939
|
| 174 |
+
Cl 22.68315697 22.67750549 20.32359505
|
| 175 |
+
O 21.94420815 23.28097534 21.44848251
|
| 176 |
+
O 21.92917442 23.14782333 19.14240265
|
| 177 |
+
O 24.05658913 23.15421677 20.19134140
|
| 178 |
+
O 5.83163691 20.22884178 20.93623924
|
| 179 |
+
Cl 6.87827826 19.95728493 19.90883255
|
| 180 |
+
O 7.24620581 21.35412216 19.35977745
|
| 181 |
+
O 6.25105953 19.21293449 18.78609467
|
| 182 |
+
O 8.10600662 19.21879387 20.40265656
|
| 183 |
+
O 4.31267786 24.57678223 15.71395302
|
| 184 |
+
Cl 5.03599930 25.88107300 15.98118114
|
| 185 |
+
O 5.00480318 26.72529221 14.74244499
|
| 186 |
+
O 6.43274021 25.52519989 16.43354988
|
| 187 |
+
O 4.45162344 26.76060867 17.07412148
|
| 188 |
+
O -4.74272585 -1.34360969 21.36108017
|
| 189 |
+
Cl -4.00890493 -0.17124167 21.81759453
|
| 190 |
+
O -2.56830382 -0.25841293 21.48386002
|
| 191 |
+
O -4.23494959 0.10284382 23.28408241
|
| 192 |
+
O -4.66859722 1.00252056 21.06403923
|
| 193 |
+
O 13.56085587 20.89212990 34.21769714
|
| 194 |
+
Cl 14.90273094 20.73672104 33.53990936
|
| 195 |
+
O 15.83863640 19.91160011 34.31000519
|
| 196 |
+
O 15.43385315 22.14829254 33.31081772
|
| 197 |
+
O 14.54572392 20.11101341 32.24608994
|
| 198 |
+
O 7.60380459 7.50774384 11.62511063
|
| 199 |
+
Cl 7.14502764 8.39105797 10.51021671
|
| 200 |
+
O 5.69383717 8.70556164 10.74080086
|
| 201 |
+
O 7.42573261 7.80039310 9.16080952
|
| 202 |
+
O 8.01923561 9.60005188 10.54416847
|
| 203 |
+
O 26.02093315 23.31811523 9.10662270
|
| 204 |
+
Cl 25.26943970 21.98953247 9.33011055
|
| 205 |
+
O 24.32776070 21.76399803 8.21448517
|
| 206 |
+
O 24.50446510 22.01634979 10.53390884
|
| 207 |
+
O 26.23336792 20.89399910 9.39358902
|
| 208 |
+
O 12.04330826 17.15070534 20.49456787
|
| 209 |
+
Cl 12.91808891 17.95431519 21.43394470
|
| 210 |
+
O 14.20309925 17.20386887 21.60988998
|
| 211 |
+
O 12.19899845 18.06720543 22.74178314
|
| 212 |
+
O 13.17639637 19.35970879 20.87545586
|
| 213 |
+
O 9.52335930 24.37235451 13.38597298
|
| 214 |
+
Cl 8.50337887 24.99021530 14.28287697
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H 11.47060680 23.99813461 33.80686569
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| 1263 |
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O -1.05711317 22.63150215 21.52099800
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O 22.64911461 9.66627693 23.40491867
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O 8.39820385 9.68489265 6.24687481
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O 19.04616737 27.34097099 26.25794220
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H 18.71833801 26.82243729 25.47887230
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O 16.00625610 24.54213333 17.21508408
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H 7.18503237 17.28356552 13.77081013
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H 7.64491415 15.96824265 14.90205193
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H -2.04028988 21.50440216 23.23799133
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O 27.87559128 17.76754761 21.41947746
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H 27.23321152 17.03585052 21.52212906
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H 27.98759079 18.06290054 22.34682655
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O -11.57434368 33.09646606 23.06592369
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H -10.73523617 33.06296539 22.54851532
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H -12.08104134 32.36233139 22.62282944
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O 4.38784933 9.67461300 29.68768120
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H 5.10346746 10.28081989 29.93408966
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H 4.18176460 9.69432926 28.71132851
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O 0.94017678 21.19844246 24.77364540
|
| 1327 |
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H 1.14583635 20.50817490 24.08174324
|
| 1328 |
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H 1.18320858 22.10347366 24.42556953
|
| 1329 |
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O 17.80199432 14.41171837 35.32914734
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| 1330 |
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H 18.41569328 14.66490555 36.06512070
|
| 1331 |
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H 17.37754250 15.25614643 35.29173279
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| 1332 |
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O 28.08963966 17.05955887 13.24401474
|
| 1333 |
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H 28.42925835 17.93974876 13.50415230
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| 1334 |
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H 28.76935577 16.69368553 12.63784790
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O 35.36283493 11.39398766 5.80568361
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H 36.20513153 10.94266891 5.51988745
|
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H 35.66116333 12.25105858 6.10755014
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| 1338 |
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O 11.53998470 4.75298977 14.95911407
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| 1339 |
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H 11.07439804 5.35496473 14.36981773
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| 1340 |
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H 12.14684486 4.32891989 14.33812046
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| 1341 |
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O 6.18984318 21.48994827 5.82229471
|
| 1342 |
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H 6.41576147 20.93006706 6.66036701
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| 1343 |
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H 5.33860159 21.95804024 6.00966930
|
| 1344 |
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O 31.10235023 4.19678497 16.59800339
|
| 1345 |
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H 30.64262009 4.91964960 17.09632683
|
| 1346 |
+
H 31.87612343 4.66414261 16.22039413
|
NVT_OrbMolV2/NaClO4_water_17M.xyz
ADDED
|
@@ -0,0 +1,1346 @@
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|
| 1 |
+
1344
|
| 2 |
+
Lattice="29.540000915527344 0.0 0.0 0.0 29.540000915527344 0.0 0.0 0.0 29.540000915527344" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 25.95274162 29.07810593 22.64354897
|
| 4 |
+
Na 0.47583690 22.58106041 32.45637131
|
| 5 |
+
Na 18.40398598 25.64082146 17.06928444
|
| 6 |
+
Na -1.07518268 15.77966499 12.34270382
|
| 7 |
+
Na 14.28413773 7.84568787 23.37911797
|
| 8 |
+
Na 16.17695618 18.01646042 30.04077148
|
| 9 |
+
Na 19.20737839 0.28042775 10.04797459
|
| 10 |
+
Na -3.43343139 21.47119522 13.76393414
|
| 11 |
+
Na 13.27612972 22.27677155 30.79445457
|
| 12 |
+
Na 26.39333916 2.30893111 17.87618256
|
| 13 |
+
Na 11.50368500 -3.48764014 26.07429504
|
| 14 |
+
Na 10.96289825 24.69408035 15.75025368
|
| 15 |
+
Na 15.53684044 17.31288910 24.48250198
|
| 16 |
+
Na 1.57567751 8.85409069 18.56195641
|
| 17 |
+
Na -0.38360637 11.82361507 13.88889313
|
| 18 |
+
Na 18.14469719 22.87035751 25.45289040
|
| 19 |
+
Na 14.87380886 12.96457863 19.74157906
|
| 20 |
+
Na 20.56697083 22.73530769 28.89969826
|
| 21 |
+
Na 13.56655884 23.68626404 23.23674965
|
| 22 |
+
Na 19.98287773 21.79028130 9.28605366
|
| 23 |
+
Na 2.46447372 20.62886429 8.42859745
|
| 24 |
+
Na 17.29768944 15.86827278 9.91518021
|
| 25 |
+
Na 5.93937349 12.18422604 23.83338356
|
| 26 |
+
Na 14.82338428 5.29412508 19.29298782
|
| 27 |
+
Na 10.85728455 21.22878647 12.56698513
|
| 28 |
+
Na 13.68480968 24.47334480 10.74263191
|
| 29 |
+
Na -0.90476501 17.22027779 16.52517509
|
| 30 |
+
Na 22.39171410 23.62648964 11.66482544
|
| 31 |
+
Na 5.95886946 24.04372597 28.38766289
|
| 32 |
+
Na 10.21935272 17.42814255 22.06972694
|
| 33 |
+
Na 18.50973892 11.38968277 13.05179214
|
| 34 |
+
Na 16.84856033 29.93797112 16.22526360
|
| 35 |
+
Na 14.35621548 21.05605316 27.07878876
|
| 36 |
+
Na 16.81791878 0.88585341 23.49128914
|
| 37 |
+
Na 6.08531475 17.32748604 4.49296856
|
| 38 |
+
Na 0.46085212 21.46986389 10.76224995
|
| 39 |
+
Na 8.65754128 19.55841827 6.84739017
|
| 40 |
+
Na 5.75491524 18.96961021 23.63596725
|
| 41 |
+
Na 8.17208862 22.28071594 19.24041557
|
| 42 |
+
Na 3.88416123 17.18438721 21.05705452
|
| 43 |
+
Na -9.92746449 -1.48326957 24.02338219
|
| 44 |
+
Na 22.64496613 -0.22957408 21.76110840
|
| 45 |
+
Na 3.61818743 12.41140747 13.59630966
|
| 46 |
+
Na -5.73405552 25.72461891 19.02169991
|
| 47 |
+
Na 12.22035408 21.65598106 17.55532455
|
| 48 |
+
Na 3.98036814 15.61213398 8.05551338
|
| 49 |
+
Na 17.65352249 14.61637688 15.63742828
|
| 50 |
+
Na 17.32943344 5.78847885 12.98224545
|
| 51 |
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Na 8.15340996 15.55484486 10.67757416
|
| 52 |
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Na 6.69358683 15.11756611 18.60235405
|
| 53 |
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Na 7.50497293 21.85651588 11.42794895
|
| 54 |
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Na 3.65654302 16.08948517 11.80102921
|
| 55 |
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Na 14.24136066 19.39765930 12.45084763
|
| 56 |
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Na 21.28303337 4.94428968 13.79407978
|
| 57 |
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Na 19.36782074 8.93044090 18.65074730
|
| 58 |
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Na -4.85190773 -3.60501361 26.13475609
|
| 59 |
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Na 10.06491947 13.12071323 23.38510513
|
| 60 |
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Na 3.92829370 21.23779869 2.38086820
|
| 61 |
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Na 9.19089222 18.19561005 28.94799232
|
| 62 |
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Na 19.97142410 20.61290359 5.65448380
|
| 63 |
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Na 21.69229126 18.10906410 14.13086033
|
| 64 |
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Na 18.24151611 8.90532303 22.56478310
|
| 65 |
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Na 4.02582312 23.47574806 7.69906044
|
| 66 |
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Na 23.31509972 20.25289536 11.51139259
|
| 67 |
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Na 7.84259796 25.26410484 22.05375671
|
| 68 |
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Na 13.25010204 0.30316934 21.83446503
|
| 69 |
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Na 8.70848179 21.11263657 26.55193710
|
| 70 |
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Na 21.34848785 3.65138245 19.89857674
|
| 71 |
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Na 16.46912193 22.45103073 7.73002148
|
| 72 |
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Na 10.38897514 23.31076241 22.73135376
|
| 73 |
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Na 1.45023978 21.55127907 26.46629906
|
| 74 |
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Na 14.14101696 13.37970543 26.05939102
|
| 75 |
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Na 13.58179760 30.62185287 14.61017132
|
| 76 |
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Na 2.75094271 17.17120934 27.26393509
|
| 77 |
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Na 0.29014796 12.63921547 16.87519073
|
| 78 |
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Na 7.04210520 10.12148380 18.12120819
|
| 79 |
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Na 11.32617569 16.56263733 6.31564713
|
| 80 |
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Na 18.78249168 2.62808323 14.19694424
|
| 81 |
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Na 4.34816504 13.38580990 20.57439804
|
| 82 |
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Na 11.09383011 14.90205765 30.00551987
|
| 83 |
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Na 12.54634285 10.63255024 20.84375572
|
| 84 |
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Na 27.13696671 18.82695198 10.09269905
|
| 85 |
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Na 11.06048584 28.49772835 19.58490372
|
| 86 |
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Na 16.19192314 7.23396540 16.79521751
|
| 87 |
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Na 23.26475525 14.75812912 13.79358292
|
| 88 |
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O 11.18939877 8.36368942 20.92740250
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| 89 |
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Cl 11.60107136 6.99433088 21.22814941
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| 90 |
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O 10.68297768 5.97029591 20.61783791
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| 91 |
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O 11.72675896 6.80688858 22.73513985
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| 92 |
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O 12.95326042 6.86411428 20.57137489
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| 93 |
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O 22.52086639 13.14485836 15.21821117
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| 94 |
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Cl 21.11264038 12.89313793 15.69135475
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| 95 |
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O 20.28311729 14.01551056 15.22355652
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| 96 |
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O 21.18659592 12.86873150 17.21982765
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| 97 |
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O 20.57747650 11.61250973 15.19720268
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| 98 |
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O 13.18225670 0.45930672 19.09650421
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| 99 |
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Cl 13.83070946 1.59936404 18.35267830
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O 14.52863884 1.14636278 17.08747673
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O 14.93830681 2.19041586 19.30130577
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O 12.84269047 2.70769501 18.09506798
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O 21.76023102 21.97311211 33.57019806
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Cl 21.42852592 22.67708206 32.29027939
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O 22.54946899 23.35015488 31.64427376
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O 20.32827187 23.60080147 32.60262299
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O 20.91250038 21.61491013 31.32211876
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O -0.03848897 8.89965534 16.60945511
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Cl -1.40720892 9.56217575 16.76300240
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O -1.80662370 9.53400230 18.19087219
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O -2.39999008 8.88471985 15.91759109
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O -1.44328547 11.03579998 16.40767670
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O 8.53404045 15.35031605 21.70924377
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Cl 7.12045193 15.43701077 22.23321152
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O 7.05467701 16.66565704 23.02781105
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O 6.92420435 14.21152496 23.12280083
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O 6.04635429 15.47928429 21.25561333
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O 13.76458168 2.55422401 22.52652168
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Cl 14.44642544 3.60943007 23.29483223
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O 15.79529572 3.17791629 23.78561020
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O 13.52860546 3.92148829 24.40106964
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O 14.59173965 4.81683540 22.48010254
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O 1.26949108 15.36657047 13.19926834
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Cl 1.69703996 15.24922085 14.59048843
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O 3.12571168 14.79839706 14.79076290
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O 0.78752226 14.19400692 15.12011242
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O 1.51578104 16.58519745 15.23441696
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O 12.44678020 9.18201923 24.80145454
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O 12.87063980 11.49960232 25.25594711
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O 10.60055923 10.57299805 25.48106384
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O 11.53193951 10.96858501 23.23818207
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Cl 15.80745983 8.82660294 20.09154510
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O 15.62635231 7.80609083 18.99128914
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O 14.61633110 9.76236725 19.99779320
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O 15.93151855 8.15156555 21.41503906
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O 21.93759155 2.69514513 13.67780399
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Cl 21.62652397 1.31038952 13.02761936
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O 20.17489052 1.10874414 12.95548725
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O 22.08857918 0.22982767 13.97920227
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O 22.20318222 1.23567033 11.68052387
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O 0.63984853 19.02183914 28.91465187
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Cl 1.34119892 19.95864677 29.83706474
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O 0.81120962 21.36627960 29.63794327
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O 2.81980610 19.89554596 29.52127075
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O 1.17962086 19.65843391 31.35851288
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O 24.36853409 17.00733757 14.78678322
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Cl 25.53935051 17.73170090 14.20671082
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O 25.07082939 18.97818756 13.56845570
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O 26.17696381 16.97017670 13.16087914
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O 26.58775330 18.13184738 15.21265411
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O 7.21235800 13.06103897 10.18659973
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Cl 5.77035570 12.93589401 10.48172951
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O 5.20806837 11.62329006 9.92597771
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O 5.12692308 14.15818691 9.91653156
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O 5.48580742 12.93710995 11.92239285
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O 24.29919434 25.55652237 14.89193058
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O 26.41660309 24.25201035 14.95919323
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O 26.18062210 26.03169823 13.36111164
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O 24.88981819 24.00702667 13.11917210
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O -1.65216708 19.92374611 13.16941071
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O -0.16665453 18.16423416 12.44279957
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O 0.65629053 20.42151642 12.80452538
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O 11.29952812 24.81800842 11.08354378
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O 11.12305260 23.86388779 13.35401249
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O 9.47242546 23.34787750 11.75710869
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O 9.60322571 25.66471672 12.54613781
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O 20.44603157 26.33409119 21.94439316
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Cl 20.62096786 26.67330170 20.51131248
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O 21.55640411 25.76899338 19.84952927
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O 21.13704872 28.03945160 20.37760353
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O 19.32757187 26.44555664 19.77228546
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O 8.02605057 18.61269379 21.45354652
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Cl 6.93666124 18.82157516 20.44897461
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O 5.60154676 19.22141647 21.00916672
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O 6.71091604 17.65735817 19.60437965
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O 7.47915792 19.92455482 19.57780647
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O 7.49663973 25.52826881 17.26793289
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Cl 8.53074074 25.76430893 18.31063271
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O 8.85336304 27.16876793 18.65236855
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O 9.83401871 25.19156456 17.91118813
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O 8.04658222 25.02306366 19.59942818
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O -3.31360817 2.83312249 20.34199905
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Cl -4.64704895 2.89375687 21.00653839
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O -5.22685766 1.48439097 21.04969215
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O -5.53508472 3.67153525 20.16929054
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O -4.62386179 3.43849444 22.38295364
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O 19.18203163 19.24686813 33.27710342
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Cl 17.94002151 18.69029999 32.68291473
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O 17.11105919 17.85999489 33.62312317
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O 18.25509071 17.84473419 31.55307961
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O 17.08325577 19.84617805 32.31333542
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O 0.47688028 12.68087482 11.86186695
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Cl 1.47256112 13.14683819 10.79993916
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O 1.78923559 12.03903580 9.90805244
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O 2.70487857 13.67218494 11.47755718
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O 1.01851892 14.30714226 10.01757717
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O 25.86874962 23.24987030 9.16481209
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Cl 26.26783562 22.28505707 10.18393612
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O 27.23332977 21.25475311 9.54301643
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O 25.14085197 21.43690109 10.71999168
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O 26.98414040 22.90600014 11.37206650
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O 14.30736351 14.71643162 21.87193108
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Cl 13.18588257 14.91079044 22.84104919
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O 12.33716106 16.04033661 22.38689423
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O 13.84234333 15.21796513 24.17373657
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O 12.46879292 13.61600494 22.90617180
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O 11.43750286 25.90978241 20.20945930
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Cl 11.69077301 24.47754288 19.92685509
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O 12.77604771 23.90794563 20.82638931
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O 12.10137844 24.30358124 18.51126289
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O 10.42543888 23.68006706 20.19490623
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O 4.16977549 22.82443047 26.18427467
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Cl 4.90303135 21.58027458 26.43558311
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O 4.00160217 20.74219704 27.28834534
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O 6.24345160 21.69118881 27.11016655
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O 5.09434891 20.82689857 25.13591576
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O 24.89626122 17.50808907 10.25461864
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Cl 23.72295189 16.77950859 10.80195236
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O 22.68864441 16.69516754 9.73745537
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| 226 |
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O 23.18810081 17.52967834 11.98259830
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O 24.10616112 15.40796947 11.28457260
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O 14.58430862 23.83747292 5.85512781
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Cl 14.30696487 25.03994370 6.67884970
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O 15.07332897 24.94061852 7.94711590
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O 12.87983036 25.09630013 6.97065163
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O 14.65145397 26.25354767 5.91374731
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O 12.67155933 20.12416649 8.22028828
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Cl 13.14470291 20.98436165 9.35409164
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O 14.19182301 20.20788193 10.16911697
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O 11.93061733 21.37876892 10.14115334
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O 13.83121967 22.21367073 8.82237911
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O 4.03064775 24.68560028 3.57892394
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Cl 2.90039754 24.37245369 4.49224710
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O 3.10113645 24.78498840 5.86631870
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O 2.80103183 22.91974831 4.46354866
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O 1.67618847 25.02936363 3.94586778
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O 22.32552528 21.02177620 7.07003784
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Cl 22.75236130 19.79437447 7.85164356
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O 21.52348328 18.99609947 8.09754944
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O 23.29971504 20.35415077 9.13511276
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O 23.76718140 19.00496483 7.14107513
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O 5.34188604 21.60526466 4.29295731
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Cl 5.24979734 20.92060852 5.64110613
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O 5.72438812 19.51919937 5.48994780
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O 3.76500630 20.90283012 5.93797112
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O 6.09790373 21.66473007 6.61311865
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O 16.82712936 1.18126547 12.75315475
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Cl 15.84473133 2.27502632 12.21061707
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O 16.24097633 3.54769468 12.83940125
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O 14.41656590 1.90664196 12.52522087
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O 15.95229053 2.51938224 10.76610184
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O 15.10839844 25.61481857 27.41775513
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O 15.57253933 23.62071419 26.04531288
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O 16.59812164 25.64838409 25.43569183
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O 14.21974087 25.39933395 25.13412476
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O 17.18054199 18.67996025 26.25515747
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O 19.14498329 19.93290138 27.03447342
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O 17.18911552 19.63716698 28.47953796
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O 17.02224922 21.10091972 26.58443069
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Cl 17.14091492 22.99676323 11.60649776
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O 15.95060253 23.76997757 11.23233032
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O 18.15651512 23.44933891 10.52267647
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O 17.64875984 23.36266708 12.93130302
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Cl -2.92010164 14.18864727 15.66564274
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O -1.89128482 13.44247055 14.83516693
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O -2.55739474 15.62085342 15.67408562
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O -4.21424103 14.04409313 14.92223263
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O 3.30764651 18.71215057 22.91614532
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O 1.16684496 17.83049011 23.43825722
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O 1.51804209 20.19992065 23.85041618
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O 2.64674592 18.66186905 25.30574799
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O 3.42715883 9.88986015 14.16931057
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O 1.58039141 8.35285854 14.09232044
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O 1.28325689 10.59209824 14.95414257
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O 2.48020005 8.91415310 16.25019455
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O 11.38470745 26.41158104 23.50037766
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O 23.92871284 22.51115608 15.59278870
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O 22.72628403 20.34558105 15.68434715
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O 22.98183441 21.58446121 13.60413551
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O 21.48412895 22.50476456 15.41285038
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O 4.96691132 18.12966537 28.19899940
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O 11.88896370 22.73899651 24.54536247
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O 10.13700104 18.43934059 24.41579056
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O 6.28916597 17.40830803 26.25133324
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O 9.25440025 12.66840744 21.10386658
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O 15.30876160 12.39596272 12.44478893
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NVT_OrbMolV2/NaClO4_water_1M.xyz
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NVT_OrbMolV2/NaClO4_water_5M.xyz
ADDED
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@@ -0,0 +1,1574 @@
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|
| 1 |
+
1572
|
| 2 |
+
Lattice="29.770000457763672 0.0 0.0 0.0 29.770000457763672 0.0 0.0 0.0 29.770000457763672" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 8.76219559 17.20316124 10.83232975
|
| 4 |
+
Na 13.49937534 1.74236250 8.56440544
|
| 5 |
+
Na 10.47208118 16.34992218 18.16842079
|
| 6 |
+
Na 16.43683815 28.35594177 9.98539639
|
| 7 |
+
Na 4.21391010 30.18094444 16.72612762
|
| 8 |
+
Na 21.15363121 2.24663043 19.83984947
|
| 9 |
+
Na 5.84819794 10.22460651 17.55884552
|
| 10 |
+
Na 18.66026497 13.95028210 22.36445999
|
| 11 |
+
Na 17.15224266 8.86698055 15.13524818
|
| 12 |
+
Na 0.11451524 25.46370697 2.19638491
|
| 13 |
+
Na 5.74379921 13.67053890 15.26621819
|
| 14 |
+
Na 7.35764551 26.31576538 11.49350071
|
| 15 |
+
Na 19.40311813 0.15863173 14.05273724
|
| 16 |
+
Na 4.79918480 21.65702820 10.65196419
|
| 17 |
+
Na 28.69361496 27.46090126 26.31433487
|
| 18 |
+
Na 8.45590496 9.48379421 8.45174026
|
| 19 |
+
Na 14.73532772 9.72037029 24.29110718
|
| 20 |
+
Na 2.93220186 11.03800583 34.61625671
|
| 21 |
+
Na -0.28497097 31.80285072 26.07708168
|
| 22 |
+
Na 9.88108921 14.64422512 14.26154041
|
| 23 |
+
Na 22.85333443 5.20748854 17.70598793
|
| 24 |
+
Na 0.97567469 17.20506668 6.82126236
|
| 25 |
+
Na 21.50681305 28.63198853 20.05844879
|
| 26 |
+
Na 21.49385834 5.43904686 14.02135849
|
| 27 |
+
Na -1.43302298 9.05291939 23.36949539
|
| 28 |
+
Na 14.73195457 6.98620462 20.85410309
|
| 29 |
+
Na 12.65665817 -2.45285320 14.06980133
|
| 30 |
+
Na 11.38147068 27.79317093 7.09151554
|
| 31 |
+
Na 21.34799576 9.02026081 24.17400169
|
| 32 |
+
Na 25.17874146 11.37611198 21.80031204
|
| 33 |
+
Na 1.74599719 10.45357513 19.73184776
|
| 34 |
+
Na -0.30353433 3.85716891 20.36091805
|
| 35 |
+
Na 8.63086414 10.13209534 22.19647598
|
| 36 |
+
Na 7.40934563 13.09790325 19.96299362
|
| 37 |
+
Na 11.26866627 0.23046924 31.22943497
|
| 38 |
+
Na 13.10227489 4.81049013 12.27946472
|
| 39 |
+
Na 14.88721466 2.60944700 18.99343491
|
| 40 |
+
Na 4.31593990 14.70074749 11.14453602
|
| 41 |
+
Na 13.64666653 11.72187901 20.31070518
|
| 42 |
+
Na 19.96364784 1.37564147 8.73457146
|
| 43 |
+
O 16.49038696 14.33704376 23.58058548
|
| 44 |
+
Cl 15.59105873 13.16166496 23.44030762
|
| 45 |
+
O 16.28277016 11.93834686 22.94738388
|
| 46 |
+
O 14.59434128 13.54473305 22.41925240
|
| 47 |
+
O 15.07661819 12.94995117 24.80342293
|
| 48 |
+
O 6.07172346 8.56316090 21.34101677
|
| 49 |
+
Cl 5.51101732 9.89612198 20.90395164
|
| 50 |
+
O 6.60676908 10.83647919 20.42745972
|
| 51 |
+
O 4.80391550 10.54791069 22.04504204
|
| 52 |
+
O 4.65562725 9.52162743 19.71307182
|
| 53 |
+
O 10.67927933 18.04921722 7.32556677
|
| 54 |
+
Cl 10.77628517 16.82692909 8.06463146
|
| 55 |
+
O 9.48261356 16.08274841 8.08269882
|
| 56 |
+
O 11.14216423 17.29283714 9.46371651
|
| 57 |
+
O 11.89193344 16.02125740 7.52202272
|
| 58 |
+
O 20.06013298 3.47319841 11.70989990
|
| 59 |
+
Cl 21.34346581 2.71066546 11.82872581
|
| 60 |
+
O 21.22944641 1.68566453 12.93633175
|
| 61 |
+
O 22.44427490 3.67285776 12.15954781
|
| 62 |
+
O 21.61277199 1.94743049 10.51720810
|
| 63 |
+
O 19.92781258 0.28181267 5.02273941
|
| 64 |
+
Cl 20.49795914 -0.65983218 6.01434708
|
| 65 |
+
O 21.04350853 -1.84783065 5.30376720
|
| 66 |
+
O 19.43348503 -1.03896999 7.00110149
|
| 67 |
+
O 21.62727737 -0.01488098 6.74591303
|
| 68 |
+
O 37.35099792 35.47014618 38.90378189
|
| 69 |
+
Cl 26.49924469 32.64607239 30.87564659
|
| 70 |
+
O 28.55216217 29.07836342 23.03067017
|
| 71 |
+
O 31.88001823 30.23180962 30.81828880
|
| 72 |
+
O 24.63477135 31.28037834 17.52013397
|
| 73 |
+
O 24.64249802 7.97189140 25.41455460
|
| 74 |
+
Cl 25.08905220 8.37031746 24.00882721
|
| 75 |
+
O 23.98519325 8.05000114 23.09350777
|
| 76 |
+
O 26.27513313 7.53072596 23.56792450
|
| 77 |
+
O 25.40535736 9.81466484 23.81529617
|
| 78 |
+
O 9.12992859 27.17439079 13.22778130
|
| 79 |
+
Cl 9.43784332 26.17417908 14.27111816
|
| 80 |
+
O 8.21494293 26.00660515 15.14854717
|
| 81 |
+
O 10.50175858 26.75473404 15.18434906
|
| 82 |
+
O 9.83147430 24.91527939 13.60255241
|
| 83 |
+
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NVT_OrbMolV2/NaFSI-KFSI_DME_1M-0p05M.xyz
ADDED
|
The diff for this file is too large to render.
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NVT_OrbMolV2/NaFSI_DME-BTFE-1-2_2p1M.xyz
ADDED
|
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|
| 1 |
+
1483
|
| 2 |
+
Lattice="31.290000915527344 0.0 0.0 0.0 31.290000915527344 0.0 0.0 0.0 31.290000915527344" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 14.83935452 19.60495186 3.06312251
|
| 4 |
+
Na 11.10588646 17.28813934 33.38972092
|
| 5 |
+
Na 24.35034370 9.98353004 16.20828819
|
| 6 |
+
Na 24.59685707 6.72307539 18.77765465
|
| 7 |
+
Na 16.74300003 36.03255844 15.80571651
|
| 8 |
+
Na 8.68979836 24.22298241 17.31317139
|
| 9 |
+
Na 11.77737617 20.77361488 9.35064125
|
| 10 |
+
Na 22.13178062 9.01386166 18.22087288
|
| 11 |
+
Na 20.12076187 6.48854876 19.84981918
|
| 12 |
+
Na 0.50678802 25.00619888 24.16777802
|
| 13 |
+
Na 17.35932922 2.44782233 13.49169540
|
| 14 |
+
Na 21.43195534 35.79894257 17.01306915
|
| 15 |
+
Na 12.13805389 18.53065491 5.15658188
|
| 16 |
+
Na 4.35305595 10.02650833 8.50265980
|
| 17 |
+
Na -9.19911480 17.63689613 0.11512271
|
| 18 |
+
Na 17.85987473 30.84450531 17.02705956
|
| 19 |
+
Na 21.63982773 17.50218201 -3.71232176
|
| 20 |
+
Na 28.17790222 10.21673107 17.07195663
|
| 21 |
+
Na 19.36384392 5.56668520 14.36885929
|
| 22 |
+
Na 19.01537132 18.73003006 29.80127716
|
| 23 |
+
Na -7.35388565 37.33737183 15.17605877
|
| 24 |
+
O 19.44442558 3.71175623 16.22374535
|
| 25 |
+
S 18.92913055 2.40939546 16.84920502
|
| 26 |
+
O 20.03677940 1.39941847 17.10380173
|
| 27 |
+
N 17.77408791 1.76190174 15.86616516
|
| 28 |
+
S 15.78837776 1.44102609 17.16611862
|
| 29 |
+
O 16.36778259 1.21447277 18.52791023
|
| 30 |
+
O 15.60020542 0.18001632 16.38728523
|
| 31 |
+
F 10.07935143 3.45748997 16.41337776
|
| 32 |
+
F 13.42880630 11.61454391 17.13499641
|
| 33 |
+
O 11.73905182 20.55514336 3.87721992
|
| 34 |
+
S 10.23302555 20.31684494 3.64729500
|
| 35 |
+
O 9.93325329 18.80695724 3.58009267
|
| 36 |
+
N 13.27304173 17.46865845 3.42070007
|
| 37 |
+
S 14.24523449 16.34441376 3.66943908
|
| 38 |
+
O 15.50181866 16.61367798 4.41681004
|
| 39 |
+
O 13.77608681 14.97120285 3.98779154
|
| 40 |
+
F 6.31163549 13.60144329 4.53706121
|
| 41 |
+
F 17.10823441 20.92783165 3.10421252
|
| 42 |
+
O 21.43316078 -1.41554761 -5.25333738
|
| 43 |
+
S 22.22920036 -1.66481709 -6.44641209
|
| 44 |
+
O 21.69039917 -1.31890225 -7.72112513
|
| 45 |
+
N 22.84370422 -3.18111944 -6.65294266
|
| 46 |
+
S 23.62026596 -3.89727092 -5.46251345
|
| 47 |
+
O 24.37473488 -3.12507558 -4.49474859
|
| 48 |
+
O 24.27544022 -5.06883478 -6.00464916
|
| 49 |
+
F 22.40854645 -4.64357042 -4.56843567
|
| 50 |
+
F 23.47343445 -0.62885928 -6.33121777
|
| 51 |
+
O 11.36722469 20.47861290 22.55051231
|
| 52 |
+
S 12.78126526 20.81703949 22.87512779
|
| 53 |
+
O 13.36353779 21.52871323 21.69356537
|
| 54 |
+
N 13.58079052 19.34594345 22.93711853
|
| 55 |
+
S 13.85424614 19.03885841 24.52274704
|
| 56 |
+
O 14.85898876 20.12644386 25.00657654
|
| 57 |
+
O 14.52587318 17.70330811 24.56078720
|
| 58 |
+
F 12.19576454 16.33374596 17.52136040
|
| 59 |
+
F 12.46522045 13.82962990 22.57473755
|
| 60 |
+
O 22.65797234 14.10787201 18.01502037
|
| 61 |
+
S 23.25471497 12.86743736 18.62289047
|
| 62 |
+
O 23.91966438 13.23408890 19.92394257
|
| 63 |
+
N 24.08371735 11.91922474 17.74625206
|
| 64 |
+
S 30.74099159 12.49605083 17.65260506
|
| 65 |
+
O 31.73880196 11.89920235 18.69809914
|
| 66 |
+
O 30.73442078 14.06585121 17.69970703
|
| 67 |
+
F 32.67395401 17.96086311 18.74265289
|
| 68 |
+
F 34.86293030 15.68606949 20.81675529
|
| 69 |
+
O 7.04816198 15.18264771 30.16373634
|
| 70 |
+
S 7.42779636 16.60481071 30.47745895
|
| 71 |
+
O 6.30109215 17.52833557 30.11503029
|
| 72 |
+
N 8.64452076 17.11647797 29.41767311
|
| 73 |
+
S 10.09413052 16.71068954 29.80944252
|
| 74 |
+
O 10.36472130 16.46163940 31.21775436
|
| 75 |
+
O 11.13705158 17.46554375 29.16444397
|
| 76 |
+
F 10.27489471 15.21504402 29.17350388
|
| 77 |
+
F 4.16242933 16.03273392 27.32508469
|
| 78 |
+
O 14.63201714 19.09331512 12.07094574
|
| 79 |
+
S 13.12875938 19.39467812 11.82669067
|
| 80 |
+
O 12.30069256 18.57450294 12.83898830
|
| 81 |
+
N 12.67969227 20.87817001 11.62482929
|
| 82 |
+
S 9.66296101 20.15040970 7.29082251
|
| 83 |
+
O 11.13874149 19.76030731 7.00915670
|
| 84 |
+
O 9.64606380 21.38774109 8.31045723
|
| 85 |
+
F 8.28022099 21.88534164 17.07990456
|
| 86 |
+
F 10.10253906 23.13668060 18.92851639
|
| 87 |
+
O 28.07736588 7.07642269 15.10174561
|
| 88 |
+
S 26.78893471 7.65500546 15.70532227
|
| 89 |
+
O 26.73697853 9.07930660 15.09080505
|
| 90 |
+
N 26.81609344 7.78131104 17.32371140
|
| 91 |
+
S 28.96756172 7.20190334 17.78750038
|
| 92 |
+
O 28.97036743 7.30273199 19.26492500
|
| 93 |
+
O 29.71642494 8.31181717 17.14937973
|
| 94 |
+
F 16.57046700 13.82874489 22.00079536
|
| 95 |
+
F 22.55600357 7.56743479 19.91571045
|
| 96 |
+
O 4.71164846 25.12912750 16.75972939
|
| 97 |
+
S 4.43328333 24.37418556 15.44095325
|
| 98 |
+
O 3.33544683 23.35525322 15.65987206
|
| 99 |
+
N 5.84026432 23.44043922 15.08894157
|
| 100 |
+
S 6.98729849 24.23222733 14.34602261
|
| 101 |
+
O 8.27827549 23.88483238 14.89724064
|
| 102 |
+
O 6.82010126 25.61359787 13.94906712
|
| 103 |
+
F 7.04762077 23.50569534 12.92971992
|
| 104 |
+
F 6.85907602 19.74465370 18.70527649
|
| 105 |
+
O 21.82506943 6.76187944 14.66292858
|
| 106 |
+
S 21.07116699 7.80077696 15.50465393
|
| 107 |
+
O 22.10120773 8.96761513 15.73439598
|
| 108 |
+
N 20.65625954 7.27932262 16.90089989
|
| 109 |
+
S 18.45948029 7.81355906 17.02624321
|
| 110 |
+
O 18.29481125 7.57356358 18.51630592
|
| 111 |
+
O 17.86540794 6.77333164 16.11043739
|
| 112 |
+
F 23.77751732 4.88026810 17.17358971
|
| 113 |
+
F 17.27064705 4.71515369 13.45312023
|
| 114 |
+
O 21.11322403 20.68871689 17.05533981
|
| 115 |
+
S 21.71791267 20.98301888 15.76821041
|
| 116 |
+
O 21.36295891 19.97834778 14.78330421
|
| 117 |
+
N 23.28775597 21.18638992 15.79128647
|
| 118 |
+
S 23.87649536 22.13904381 16.93624878
|
| 119 |
+
O 23.01568222 23.15598297 17.48536682
|
| 120 |
+
O 25.20535851 22.62094307 16.67730713
|
| 121 |
+
F 24.07767868 21.16453552 18.19069099
|
| 122 |
+
F 20.99543953 22.29063225 15.20730972
|
| 123 |
+
O 4.41259956 12.20095634 13.07192993
|
| 124 |
+
S 4.37595463 10.70508671 13.02517796
|
| 125 |
+
O 5.13089657 10.18529606 14.21329117
|
| 126 |
+
N 5.33377743 10.44928646 11.56424713
|
| 127 |
+
S 5.53668928 8.98321342 11.08094120
|
| 128 |
+
O 6.15351057 8.94445419 9.72546196
|
| 129 |
+
O 4.46812296 7.99772692 11.35019588
|
| 130 |
+
F 6.83210278 8.39276409 11.85005093
|
| 131 |
+
F 4.93670607 10.82889557 17.87698936
|
| 132 |
+
O 17.56082153 24.81234550 24.34977150
|
| 133 |
+
S 16.08347702 24.60370827 24.25037575
|
| 134 |
+
O 15.76565170 23.48204041 23.36298752
|
| 135 |
+
N 15.39868927 25.93399048 23.69960213
|
| 136 |
+
S 16.49574089 26.86286163 22.70277023
|
| 137 |
+
O 15.72745609 27.98435593 22.17331505
|
| 138 |
+
O 16.85427475 25.77209854 21.72175598
|
| 139 |
+
F 20.34612465 22.52032661 23.61021423
|
| 140 |
+
F 18.46983337 18.48311615 21.40119553
|
| 141 |
+
O 27.00515366 -6.93065405 22.73460770
|
| 142 |
+
S 28.13804245 -6.00503588 22.72595024
|
| 143 |
+
O 29.19274330 -6.34217262 21.74360085
|
| 144 |
+
N 29.04916763 -6.39669991 24.29134178
|
| 145 |
+
S 28.52614021 -5.66317320 25.55431747
|
| 146 |
+
O 27.71499634 -4.49727821 25.22271347
|
| 147 |
+
O 29.48835373 -5.59056425 26.65523148
|
| 148 |
+
F 27.40912056 -6.60562038 26.31653404
|
| 149 |
+
F 21.80753136 -5.56111288 19.81808662
|
| 150 |
+
O 19.84318542 26.93248940 16.66672897
|
| 151 |
+
S 18.45956039 26.82523537 16.13829041
|
| 152 |
+
O 17.46802902 26.41546631 17.25252151
|
| 153 |
+
N 18.48883629 25.46464920 15.12413120
|
| 154 |
+
S 17.18550682 25.35186577 14.25320721
|
| 155 |
+
O 17.31333160 24.75852394 12.93853951
|
| 156 |
+
O 16.28666306 26.48106384 14.29361153
|
| 157 |
+
F 16.27631378 24.23936462 15.05747700
|
| 158 |
+
F 15.06012821 21.59215736 18.63460922
|
| 159 |
+
O 8.80656338 17.42941666 18.52599907
|
| 160 |
+
S 8.17271996 16.59135818 17.49471664
|
| 161 |
+
O 6.93942165 17.14769745 16.99495888
|
| 162 |
+
N 8.36524773 15.05769444 17.46700668
|
| 163 |
+
S 7.82458830 14.05677032 18.78779602
|
| 164 |
+
O 6.43102264 13.59649944 18.46861649
|
| 165 |
+
O 7.70585966 15.13820171 19.88253784
|
| 166 |
+
F 1.96532178 17.13369751 23.30623245
|
| 167 |
+
F 9.15912628 16.95753098 16.20975876
|
| 168 |
+
O 22.59872818 21.19795799 -2.89232373
|
| 169 |
+
S 22.10931396 19.91835594 -2.16493320
|
| 170 |
+
O 20.83838272 19.46208763 -2.93602395
|
| 171 |
+
N 23.23374557 18.82441902 -2.16201329
|
| 172 |
+
S 19.61941910 15.59735870 -1.40769792
|
| 173 |
+
O 19.55856895 16.63793564 -2.60999417
|
| 174 |
+
O 21.08027458 15.85247517 -0.75416952
|
| 175 |
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F 23.88796997 21.84072304 -9.28001595
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NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-1.xyz
ADDED
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| 1 |
+
884
|
| 2 |
+
Lattice="26.170000076293945 0.0 0.0 0.0 26.170000076293945 0.0 0.0 0.0 26.170000076293945" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na -3.22870874 10.98629570 32.25662231
|
| 4 |
+
Na 15.50653553 17.89687347 7.22303677
|
| 5 |
+
Na 10.98214436 20.80533981 19.46050644
|
| 6 |
+
Na 16.67163277 -5.46505356 14.97747517
|
| 7 |
+
Na 14.99234295 0.39826575 17.31450272
|
| 8 |
+
Na 20.06152344 12.61107445 8.75883389
|
| 9 |
+
Na 5.54365110 23.89002037 21.91079140
|
| 10 |
+
Na 17.11313820 18.05534172 19.10944939
|
| 11 |
+
Na 12.64691448 23.34645653 17.41914940
|
| 12 |
+
Na 4.46339369 22.51605225 17.34176826
|
| 13 |
+
Na 15.49980545 15.05309391 19.40052223
|
| 14 |
+
Na 17.61855698 16.26841164 16.49597931
|
| 15 |
+
Na 17.96726990 -2.47066808 15.44868851
|
| 16 |
+
Na 15.86243725 23.26886368 17.86761475
|
| 17 |
+
Na 4.52260590 25.50665665 19.29853439
|
| 18 |
+
Na 3.81216002 21.54738045 20.73716927
|
| 19 |
+
Na 18.98740959 -3.52708960 18.49916077
|
| 20 |
+
Na 14.27991867 19.70398521 16.97245598
|
| 21 |
+
Na 0.86489213 12.02323151 5.89484024
|
| 22 |
+
Na 5.98221779 17.88753891 4.84198284
|
| 23 |
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O 18.55516052 -0.68604362 17.16578484
|
| 24 |
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S 17.88983345 -0.33284432 18.56280136
|
| 25 |
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O 17.64016342 -1.72984672 19.36260605
|
| 26 |
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N 15.46879292 -1.75927317 15.80669785
|
| 27 |
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S 14.44925690 -2.71804547 15.05086422
|
| 28 |
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O 12.97259998 -2.31521702 15.20562363
|
| 29 |
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O 14.49745560 -4.21631384 15.47695923
|
| 30 |
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F 9.83436775 -5.14888430 10.78841877
|
| 31 |
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F 11.52339172 -3.48130441 20.67655563
|
| 32 |
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O 2.61598253 6.28485632 14.98246765
|
| 33 |
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S 2.06699824 6.80163383 16.22487640
|
| 34 |
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O 0.69129878 6.46235991 16.59690475
|
| 35 |
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N 2.44003320 8.34951115 16.39433479
|
| 36 |
+
S 1.81009662 9.18597889 17.60263443
|
| 37 |
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O 1.88129067 8.62563610 18.92086601
|
| 38 |
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O 0.61102426 9.88414097 17.18861198
|
| 39 |
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F 2.90943027 10.33774376 17.56879234
|
| 40 |
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F 2.90990973 6.14349842 17.45872116
|
| 41 |
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O 2.92648339 8.90582085 34.58431244
|
| 42 |
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S 1.66798782 9.60678577 34.09228516
|
| 43 |
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O 1.77583754 9.84860229 32.61757660
|
| 44 |
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N 1.76193154 11.17226124 34.83279800
|
| 45 |
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S 0.88967937 11.17095852 36.29296875
|
| 46 |
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O 1.36156452 12.35915661 37.02395630
|
| 47 |
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O 1.20933998 9.87812614 36.99596405
|
| 48 |
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F 3.16663265 12.38848495 31.80626106
|
| 49 |
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F -1.54966772 12.46103668 32.08687973
|
| 50 |
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O 8.95854473 9.24897861 7.83619356
|
| 51 |
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S 8.18140411 8.08683491 7.36112499
|
| 52 |
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O 8.25474072 6.88603258 8.21065331
|
| 53 |
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N 9.00986671 7.77270842 5.88030958
|
| 54 |
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S 8.14040184 7.00211287 4.82285690
|
| 55 |
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O 8.74731541 7.01914263 3.48831034
|
| 56 |
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O 6.70632172 7.36692810 4.85953665
|
| 57 |
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F 8.17284203 5.47820187 5.22020674
|
| 58 |
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F 8.93994999 6.96978903 12.04111195
|
| 59 |
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O 7.83953190 14.39812660 0.43004045
|
| 60 |
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S 7.08302069 15.28343201 1.42404211
|
| 61 |
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O 6.00486660 14.48508072 2.08523226
|
| 62 |
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N 6.15087271 16.26325607 0.37657702
|
| 63 |
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S 5.26865292 17.36903572 1.13429070
|
| 64 |
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O 5.61717987 17.61296272 2.54437971
|
| 65 |
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O 3.85418749 17.53246307 0.88557976
|
| 66 |
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F 6.02607870 18.70435715 0.51374340
|
| 67 |
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F 8.55502033 12.20447445 3.59906054
|
| 68 |
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O 23.23414230 10.25742245 8.57472992
|
| 69 |
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S 22.46419907 9.55592728 9.59528732
|
| 70 |
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O 22.63216400 8.14096451 9.58790874
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| 71 |
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N 21.01755905 10.15700245 9.67200279
|
| 72 |
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S 19.96570015 9.87206650 10.96113014
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| 73 |
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O 20.00025558 8.56293774 11.60845375
|
| 74 |
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O 18.72914314 10.45633602 10.59223843
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| 75 |
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F 20.66479874 10.83059788 12.13263988
|
| 76 |
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F 23.16913033 10.17323208 10.91668701
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| 77 |
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O 5.62168598 17.48241997 9.73510742
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| 78 |
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S 5.57459450 17.41532516 8.29417038
|
| 79 |
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O 4.27330589 17.79882050 7.76785994
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| 80 |
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N 6.16799879 16.25543022 7.53270960
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| 81 |
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S 4.90455770 15.24798203 6.72070742
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| 82 |
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O 5.69911337 14.04685211 6.56620502
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| 83 |
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O 4.56994152 15.85748291 5.36948347
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| 84 |
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F 10.04192638 18.46858215 8.32936287
|
| 85 |
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F 6.44384193 18.65489578 7.77863026
|
| 86 |
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O 14.41779137 14.78449917 17.15021706
|
| 87 |
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S 14.21797562 16.27995491 16.79267502
|
| 88 |
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O 15.10802841 16.47941589 15.54381847
|
| 89 |
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N 14.79357338 17.25288010 17.91594124
|
| 90 |
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S 13.03208542 17.50911331 19.35638618
|
| 91 |
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O 13.69047260 18.54323006 20.19926262
|
| 92 |
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O 12.91674042 16.16258812 19.98850060
|
| 93 |
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F 12.41007900 21.03063583 17.63315773
|
| 94 |
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F 13.50953865 9.90639400 11.01703930
|
| 95 |
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O 17.34634781 24.00929260 6.73900080
|
| 96 |
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S 16.12930870 23.21087456 6.77433491
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| 97 |
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O 15.25027180 23.52386284 7.91530180
|
| 98 |
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N 16.23613930 21.66637611 6.68131065
|
| 99 |
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S 17.25433350 20.84492683 5.79878235
|
| 100 |
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O 17.47821045 21.18319511 4.38642836
|
| 101 |
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O 17.00609207 19.44583130 5.97877932
|
| 102 |
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F 18.68598366 21.09179306 6.54500723
|
| 103 |
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F 15.24404335 23.58777046 5.50186157
|
| 104 |
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O 7.87557316 15.85904980 21.22669220
|
| 105 |
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S 6.79828978 15.92579651 20.20718956
|
| 106 |
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O 5.52397442 16.45121956 20.74870491
|
| 107 |
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N 6.36879635 14.26634026 19.90480995
|
| 108 |
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S 4.96320057 14.18131638 18.96932030
|
| 109 |
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O 5.05269861 12.83665752 18.36363792
|
| 110 |
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O 5.10210991 15.23172379 17.93050766
|
| 111 |
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F 5.26967716 23.14931679 19.61720657
|
| 112 |
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F 7.40963459 19.37726974 15.55048561
|
| 113 |
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O 19.67097855 20.34712219 15.47509003
|
| 114 |
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S 19.36265373 19.65252686 16.73599815
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| 115 |
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O 20.16631699 20.16396141 17.86850166
|
| 116 |
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N 18.25846481 18.65006638 16.87871552
|
| 117 |
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S 14.87369537 21.98667336 12.28719997
|
| 118 |
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O 15.26749516 23.28132057 11.60828209
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| 119 |
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O 16.06554604 21.16444397 12.90492153
|
| 120 |
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F 17.74499702 15.47322083 18.81605148
|
| 121 |
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F 17.27498817 21.81494713 16.95837212
|
| 122 |
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O 2.57629323 3.35020113 12.94929886
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| 123 |
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S 3.56164503 3.96830797 12.10431862
|
| 124 |
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O 3.71347594 5.39596701 12.26608372
|
| 125 |
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N 3.75910807 3.46887255 10.60136986
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| 126 |
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S 3.37086701 1.98635232 10.16147423
|
| 127 |
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O 3.75851083 1.00324202 11.16868687
|
| 128 |
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O 3.79970932 1.85902655 8.80204582
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| 129 |
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F 1.74945390 2.04892230 10.13985443
|
| 130 |
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F 4.97052765 3.50147319 12.76779747
|
| 131 |
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O 11.11177158 3.41307712 12.51550961
|
| 132 |
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S 12.29262924 4.25183773 12.60048103
|
| 133 |
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O 12.16090965 5.65896177 12.27152348
|
| 134 |
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N 13.65297794 3.53874969 12.22126389
|
| 135 |
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S 14.12408543 3.53288317 10.69900990
|
| 136 |
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O 15.54182434 3.78131485 10.55495262
|
| 137 |
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O 13.19859982 4.23437071 9.76152515
|
| 138 |
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F 13.96445847 1.97438955 10.25832081
|
| 139 |
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F 12.55316353 4.35126352 14.19008923
|
| 140 |
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O 10.82377720 10.62120438 18.07626534
|
| 141 |
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S 10.63581181 11.12417984 16.65970421
|
| 142 |
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O 9.26813602 11.72448349 16.49009323
|
| 143 |
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N 10.70201302 9.83658314 15.62820530
|
| 144 |
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S 12.34436131 9.55660534 15.24082375
|
| 145 |
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O 12.69981098 10.67799568 14.31321526
|
| 146 |
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O 12.35932732 8.23087215 14.49302101
|
| 147 |
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F 12.60949230 3.12224078 17.86838150
|
| 148 |
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F 5.15556479 12.70363998 13.07033062
|
| 149 |
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O 6.78745556 32.66183472 21.03697968
|
| 150 |
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S 6.33138132 33.61298752 19.99597359
|
| 151 |
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O 7.06628609 33.60444260 18.74128723
|
| 152 |
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N 5.85834885 35.02368546 20.45621681
|
| 153 |
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S 6.19129753 35.23640060 22.22242737
|
| 154 |
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O 5.54083538 36.53644562 22.56493759
|
| 155 |
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O 7.71919203 35.32471466 22.39447403
|
| 156 |
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F 4.13092470 25.64581680 21.59697723
|
| 157 |
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F 4.94221067 32.96953583 19.54220009
|
| 158 |
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O 0.29282033 23.55681801 18.03683853
|
| 159 |
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S 1.65311778 23.22466660 18.54675102
|
| 160 |
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O 2.66106510 24.27742577 17.97719193
|
| 161 |
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N 2.17708731 21.80967903 18.44497299
|
| 162 |
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S 5.41147900 25.69116211 15.31919193
|
| 163 |
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O 6.47216892 26.53491974 16.19967079
|
| 164 |
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O 6.19115782 24.78370667 14.28797722
|
| 165 |
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F 2.36651611 18.05547142 15.52919483
|
| 166 |
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F 4.92682791 21.73027611 22.73471832
|
| 167 |
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O 21.49183846 8.66834545 29.31421089
|
| 168 |
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S 20.12297058 9.05723572 29.70433998
|
| 169 |
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O 19.17250633 9.43218327 28.73033905
|
| 170 |
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N 20.24817467 10.19548512 30.79678345
|
| 171 |
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S 19.13257217 11.08051968 31.44191551
|
| 172 |
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O 19.56106186 11.66742039 32.75186539
|
| 173 |
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O 17.74979973 10.64814568 31.37627602
|
| 174 |
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F 19.11423492 12.36663628 30.54357529
|
| 175 |
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F 19.41870689 7.85280037 30.54178619
|
| 176 |
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O 10.55514812 18.46358109 28.38861847
|
| 177 |
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S 10.06101513 19.71424103 28.98430061
|
| 178 |
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O 11.05717659 20.44510460 29.74494553
|
| 179 |
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N 8.60081387 19.41083908 29.71247482
|
| 180 |
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S 8.06290340 20.56862640 30.61274910
|
| 181 |
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O 6.66557407 20.29384613 31.06080055
|
| 182 |
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O 8.21999359 21.89964294 30.11342049
|
| 183 |
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F 8.78457165 20.45222282 32.02458191
|
| 184 |
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F 9.55293369 20.59902382 27.75632286
|
| 185 |
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O 17.24470329 16.47816086 9.21687222
|
| 186 |
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S 18.44015121 15.71621132 9.59997177
|
| 187 |
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O 18.55227470 14.31362438 9.11564541
|
| 188 |
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N 19.01027298 15.92796516 11.00496578
|
| 189 |
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S 18.41719818 15.72425938 12.47165966
|
| 190 |
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O 18.89878464 14.59377670 13.22385788
|
| 191 |
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O 17.07120895 16.09773827 12.73265457
|
| 192 |
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F 19.22031784 16.95392418 13.13818073
|
| 193 |
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F 19.55954552 16.42612648 8.69121933
|
| 194 |
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O 13.48660278 15.82603931 8.79099369
|
| 195 |
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S 12.70593739 15.13142204 7.69874763
|
| 196 |
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O 13.35323524 13.83584595 7.39893484
|
| 197 |
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N 12.93343544 16.00454521 6.33977795
|
| 198 |
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S 14.29434586 15.80255413 5.45892811
|
| 199 |
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O 15.55139637 15.65958118 6.14858961
|
| 200 |
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O 14.31130886 16.91441536 4.49775600
|
| 201 |
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F 14.06127548 14.45571327 4.57200575
|
| 202 |
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F 10.01407814 14.85016537 12.71419811
|
| 203 |
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C 7.99179745 11.46833229 20.24704552
|
| 204 |
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O 8.63975906 12.08529568 21.36485481
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| 205 |
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C 7.55935574 12.65186119 22.11388016
|
| 206 |
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C 8.04752827 13.45285797 23.30683708
|
| 207 |
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O 9.29024792 14.11422729 23.12441444
|
| 208 |
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C 9.17883205 15.46518803 23.75761604
|
| 209 |
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H 8.77052212 10.97544670 19.62157440
|
| 210 |
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H 7.23508787 10.75271511 20.56212234
|
| 211 |
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H 7.54881191 12.30881596 19.64034843
|
| 212 |
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H 6.95124292 13.31459427 21.31086922
|
| 213 |
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H 6.78798103 11.91531754 22.38130569
|
| 214 |
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H 8.09973049 12.90829945 24.28030968
|
| 215 |
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H 7.28238678 14.25819206 23.61401367
|
| 216 |
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H 10.20654869 15.79942703 23.69087791
|
| 217 |
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H 8.39255714 16.05677795 23.25391006
|
| 218 |
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H 8.81018353 15.33617210 24.76911163
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| 219 |
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C 3.16029382 10.73425198 13.57052517
|
| 220 |
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O 3.95231175 9.60405350 13.11811829
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| 221 |
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C 3.11092758 8.50823402 12.70155621
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| 222 |
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C 3.53184915 8.05637932 11.28293133
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| 223 |
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O 4.91793871 7.90358973 11.05991364
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| 224 |
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C 5.13122320 7.25741816 9.82579231
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| 225 |
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H 3.88512278 11.63772297 13.75887203
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| 226 |
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H 2.41145086 11.08310986 12.82985878
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| 227 |
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H 2.55508876 10.38410664 14.43942261
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| 228 |
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H 3.06915450 7.77076197 13.45327282
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| 229 |
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H 2.08732486 8.92486286 12.56811523
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| 230 |
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H 3.16547799 8.72976112 10.44712067
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| 231 |
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H 3.11691999 7.09814024 11.02159405
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| 232 |
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H 4.70088291 7.74553919 8.87083530
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| 233 |
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H 6.26821089 7.24976254 9.76084614
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| 234 |
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H 4.71769142 6.21770620 9.98349762
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| 235 |
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C 8.25048923 18.92454910 10.76183987
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| 236 |
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O 8.65413570 17.83329964 11.66572380
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| 237 |
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C 8.43988991 16.65538597 10.96859455
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| 238 |
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C 9.11942863 16.38600731 9.59189415
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| 239 |
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O 10.44451523 15.81995773 9.63394547
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| 240 |
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C 11.16593742 16.55814743 10.59432697
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| 241 |
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H 7.18506432 18.78192329 10.36997414
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| 242 |
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H 8.37861919 19.92143250 11.32964325
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| 243 |
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H 8.99593830 19.02984428 9.87370491
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| 244 |
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H 8.84848213 15.87058163 11.72415924
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| 245 |
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H 7.29202604 16.65616035 10.80212212
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| 246 |
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H 9.28638840 17.35894585 8.82618713
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| 247 |
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H 8.50434208 15.66153431 9.10486889
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| 248 |
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H 10.95865726 17.69509125 10.41129780
|
| 249 |
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H 10.93505955 16.20838356 11.61949539
|
| 250 |
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H 12.20524693 16.35660553 10.50428200
|
| 251 |
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C 21.81704140 -4.00097895 13.42455387
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| 252 |
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O 21.00130081 -2.99082613 12.85710526
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| 253 |
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C 19.65904808 -3.52335048 12.93596649
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| 254 |
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C 18.64595795 -2.53593564 12.38983345
|
| 255 |
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O 18.35547256 -1.46506190 13.40187836
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| 256 |
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C 17.21383476 -0.73644972 12.92317963
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| 257 |
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H 21.29799461 -4.47863865 14.33170605
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| 258 |
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H 22.03512764 -4.73736668 12.62941647
|
| 259 |
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H 22.75842476 -3.49634552 13.82086945
|
| 260 |
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H 19.61191559 -4.49868536 12.36956024
|
| 261 |
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H 19.33782959 -3.84613371 13.97792053
|
| 262 |
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H 17.69075966 -3.06898785 12.12691116
|
| 263 |
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H 18.97694206 -1.97943819 11.47414398
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| 264 |
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H 16.83305550 -0.16628365 13.80032539
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| 265 |
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H 17.53657722 0.01308305 12.18964672
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| 266 |
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H 16.36888885 -1.35749125 12.56285954
|
| 267 |
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C 3.64149094 18.55275345 18.87365532
|
| 268 |
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O 4.69003344 19.40924835 19.25060463
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| 269 |
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C 5.76261187 19.36077118 18.39121819
|
| 270 |
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C 6.96312714 20.25921822 18.88576508
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| 271 |
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O 7.49437189 19.66880989 20.06529999
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| 272 |
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C 7.84960175 20.37384987 21.20411491
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| 273 |
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H 2.75899315 18.89464760 19.44091225
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| 274 |
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H 3.49287128 18.54951477 17.78440666
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| 275 |
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H 3.86656237 17.48421478 19.10338783
|
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NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-2.xyz
ADDED
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@@ -0,0 +1,1186 @@
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|
| 1 |
+
1184
|
| 2 |
+
Lattice="29.020000457763672 0.0 0.0 0.0 29.020000457763672 0.0 0.0 0.0 29.020000457763672" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 7.63401699 20.21458054 13.33117008
|
| 4 |
+
Na 10.38588047 14.37332916 12.04054070
|
| 5 |
+
Na 14.36099815 13.59916496 8.18405533
|
| 6 |
+
Na 23.68277168 10.79153347 24.31641579
|
| 7 |
+
Na 7.14986038 15.93397427 11.83368015
|
| 8 |
+
Na 24.15538979 14.33668327 22.85893631
|
| 9 |
+
Na 14.69132042 12.89335251 11.60759926
|
| 10 |
+
Na 22.50093079 10.55507469 21.19592285
|
| 11 |
+
Na 16.38073730 0.35744879 -1.07611740
|
| 12 |
+
Na -3.12699986 11.06942081 -7.63174486
|
| 13 |
+
Na 20.16904640 23.46159744 14.05712891
|
| 14 |
+
Na 15.96873569 10.52685261 9.09230328
|
| 15 |
+
Na 9.82593918 17.57144547 13.09553719
|
| 16 |
+
Na 13.19766331 15.97271824 10.21556854
|
| 17 |
+
Na 19.05121040 -2.79461575 12.60480118
|
| 18 |
+
Na 6.34452105 22.01093483 9.80422783
|
| 19 |
+
Na 10.05990028 16.40781593 9.94878674
|
| 20 |
+
Na 12.11096096 17.47946930 6.52352381
|
| 21 |
+
Na 10.62950039 19.64532661 8.24986362
|
| 22 |
+
Na 6.87251091 1.24031079 19.12860107
|
| 23 |
+
O 15.75410080 19.32044983 21.45100594
|
| 24 |
+
S 17.11477280 18.72341919 21.09806252
|
| 25 |
+
O 17.75203133 18.07457924 22.28285599
|
| 26 |
+
N 18.10933113 20.13891411 20.79420090
|
| 27 |
+
S 19.60537338 19.69605446 20.38060760
|
| 28 |
+
O 20.47486305 20.75497627 19.91576767
|
| 29 |
+
O 19.59080505 18.44471550 19.64889526
|
| 30 |
+
F 20.48804665 19.42464066 21.73554993
|
| 31 |
+
F 18.08413315 17.87698746 25.32514000
|
| 32 |
+
O 22.39204979 19.38352585 24.96083069
|
| 33 |
+
S 23.66650391 19.42090988 24.31153679
|
| 34 |
+
O 24.23402786 20.75612640 24.18913078
|
| 35 |
+
N 23.78214073 18.33923721 23.14531517
|
| 36 |
+
S 24.87368393 18.27004242 22.01039505
|
| 37 |
+
O 24.82362747 19.29383278 20.99321175
|
| 38 |
+
O 25.00922203 16.90136147 21.61063194
|
| 39 |
+
F 26.17775345 18.58240700 22.86108589
|
| 40 |
+
F 24.69973755 18.80647278 25.44240761
|
| 41 |
+
O 17.35512543 19.19320679 4.31870127
|
| 42 |
+
S 16.75002861 20.13962555 3.42657137
|
| 43 |
+
O 15.64321041 20.91279030 3.84710288
|
| 44 |
+
N 16.57136154 19.52865410 1.90765142
|
| 45 |
+
S 17.56984329 18.35540390 1.49339855
|
| 46 |
+
O 17.56731796 18.34856796 0.03690056
|
| 47 |
+
O 17.44619751 17.05375862 2.12419367
|
| 48 |
+
F 19.07246017 18.79601097 1.77856791
|
| 49 |
+
F 17.92415047 21.21278572 3.13965940
|
| 50 |
+
O 17.09329987 1.90357780 8.93859863
|
| 51 |
+
S 15.97039890 2.81647277 9.00193977
|
| 52 |
+
O 14.61453915 2.42889643 9.28975964
|
| 53 |
+
N 16.06594467 4.03947639 7.92947388
|
| 54 |
+
S 17.49521828 4.06918859 7.14486456
|
| 55 |
+
O 18.66889191 4.17089987 7.94500113
|
| 56 |
+
O 17.50993156 5.06987429 6.10842466
|
| 57 |
+
F 17.60912514 2.72571421 6.19864273
|
| 58 |
+
F 16.35479164 3.70449281 10.28130913
|
| 59 |
+
O 12.70467281 25.75064850 10.52649879
|
| 60 |
+
S 13.10323048 24.86597824 11.59728813
|
| 61 |
+
O 12.41174698 23.60952377 11.80653000
|
| 62 |
+
N 13.23008823 25.68208122 12.93383121
|
| 63 |
+
S 13.22160339 24.86216927 14.27471924
|
| 64 |
+
O 14.14346695 23.73240089 14.47109032
|
| 65 |
+
O 11.91122627 24.72997093 14.88168526
|
| 66 |
+
F 13.97245693 26.02151108 15.17360306
|
| 67 |
+
F 14.61020756 24.48682976 11.22047997
|
| 68 |
+
O 13.84754467 -4.03251410 21.19727516
|
| 69 |
+
S 12.60044765 -4.34174967 21.98553276
|
| 70 |
+
O 11.44583607 -3.51821852 21.48328781
|
| 71 |
+
N 12.96258068 -3.67824268 23.53101921
|
| 72 |
+
S 11.78666210 -3.66937733 24.50579071
|
| 73 |
+
O 10.88431454 -4.79166603 24.24623680
|
| 74 |
+
O 11.21897030 -2.38970113 24.86363983
|
| 75 |
+
F 12.43261623 -4.01093864 25.97162056
|
| 76 |
+
F 16.33163261 -7.40469456 23.94479942
|
| 77 |
+
O 20.11570168 -5.89353228 -1.66244912
|
| 78 |
+
S 19.11328125 -5.77568388 -0.55202270
|
| 79 |
+
O 17.70991898 -5.92226362 -0.98989803
|
| 80 |
+
N 19.19992256 -4.48270321 0.32899112
|
| 81 |
+
S 20.64251709 -3.95848060 0.76759863
|
| 82 |
+
O 20.55480576 -2.92596173 1.78330398
|
| 83 |
+
O 21.53725243 -3.62097001 -0.30191267
|
| 84 |
+
F 21.20578003 -5.37817192 1.42349422
|
| 85 |
+
F 19.31509972 -7.06856680 0.43825030
|
| 86 |
+
O 8.22155571 20.62064934 10.69030094
|
| 87 |
+
S 7.63439226 19.25759888 10.27171612
|
| 88 |
+
O 8.77569008 18.47426033 9.53329754
|
| 89 |
+
N 7.18718195 18.41940880 11.53452873
|
| 90 |
+
S 4.99986649 19.22010040 11.63773727
|
| 91 |
+
O 4.81422663 20.28242302 10.55660439
|
| 92 |
+
O 5.11377335 19.93545151 12.93773556
|
| 93 |
+
F 8.02155781 24.84024811 17.87217903
|
| 94 |
+
F 8.55981445 14.73517036 10.28631687
|
| 95 |
+
O 11.49419022 7.05220985 13.41686726
|
| 96 |
+
S 11.87022209 6.75903130 14.78759003
|
| 97 |
+
O 10.75928593 6.64796114 15.79604053
|
| 98 |
+
N 13.19893551 7.47382641 15.27766132
|
| 99 |
+
S 13.23464680 7.57604170 17.05202484
|
| 100 |
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C 19.59757805 15.51357937 25.32181358
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H 19.44120789 14.83769608 24.38831139
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H 19.02209854 16.44765282 25.08667755
|
NVT_OrbMolV2/NaFSI_DME-BTFE_r-1-1p2-3.xyz
ADDED
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@@ -0,0 +1,1486 @@
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|
| 1 |
+
1484
|
| 2 |
+
Lattice="31.399999618530273 0.0 0.0 0.0 31.399999618530273 0.0 0.0 0.0 31.399999618530273" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 11.98836136 5.34684420 27.84105492
|
| 4 |
+
Na 27.13471031 15.25677681 21.32645416
|
| 5 |
+
Na 13.06065845 10.49892139 -0.14864291
|
| 6 |
+
Na 14.56702137 8.78708553 27.98809814
|
| 7 |
+
Na 26.42049217 17.16490936 16.71621132
|
| 8 |
+
Na 13.05135632 1.43104815 25.60170364
|
| 9 |
+
Na 2.54170942 27.21460152 14.62690449
|
| 10 |
+
Na 5.48292732 25.64400101 16.12918663
|
| 11 |
+
Na 9.02828789 25.02571297 14.68909264
|
| 12 |
+
Na 24.17910004 18.35641098 19.06058502
|
| 13 |
+
Na 10.15044403 1.02253389 27.89675713
|
| 14 |
+
Na 18.91473007 27.68288231 24.69606400
|
| 15 |
+
Na 11.59000492 -1.75667906 25.73247337
|
| 16 |
+
Na 5.51548481 27.38901901 13.30612087
|
| 17 |
+
Na 12.67024708 11.89398289 6.42135429
|
| 18 |
+
Na 12.16767502 10.92737007 9.44735718
|
| 19 |
+
Na 6.22327280 23.48596573 13.75009060
|
| 20 |
+
Na 16.27996445 26.16604233 23.40497208
|
| 21 |
+
Na 21.00296783 37.64981079 6.40058565
|
| 22 |
+
Na 10.05385780 2.65950751 25.26706123
|
| 23 |
+
O 8.51403046 1.78792226 13.49764347
|
| 24 |
+
S 8.30781174 0.34931260 13.20361423
|
| 25 |
+
O 9.36280537 -0.57616913 13.65860367
|
| 26 |
+
N 7.81350088 0.08371758 11.70438290
|
| 27 |
+
S 6.10341215 -0.35417974 11.59156036
|
| 28 |
+
O 6.05207634 -1.84848702 11.40191650
|
| 29 |
+
O 5.61908150 0.35723624 10.32528591
|
| 30 |
+
F 3.67079043 -2.71072721 13.46403503
|
| 31 |
+
F 7.04721785 -5.65763855 14.34300804
|
| 32 |
+
O 13.34535789 -1.66726792 15.87522888
|
| 33 |
+
S 14.46164417 -0.71990049 15.76954556
|
| 34 |
+
O 14.13341236 0.67674506 15.72552586
|
| 35 |
+
N 15.75767136 -1.19109547 15.04773617
|
| 36 |
+
S 15.89291859 -0.92309839 13.51219749
|
| 37 |
+
O 14.57217979 -0.95453876 12.81055737
|
| 38 |
+
O 17.02932549 -1.56446671 12.88796902
|
| 39 |
+
F 16.41482353 0.59353018 13.65098286
|
| 40 |
+
F 15.11615562 -0.76027691 17.27117920
|
| 41 |
+
O 12.98109150 13.03063583 -7.33979511
|
| 42 |
+
S 12.61512470 13.63926506 -6.01463604
|
| 43 |
+
O 11.13262939 13.58289051 -5.66382027
|
| 44 |
+
N 12.98146820 15.17900562 -6.12965202
|
| 45 |
+
S 14.52407837 15.39460373 -5.22698736
|
| 46 |
+
O 14.80168343 16.80915260 -5.42704058
|
| 47 |
+
O 15.53559875 14.50293636 -5.88895130
|
| 48 |
+
F 13.86531734 11.89131451 1.49512625
|
| 49 |
+
F 13.45729637 10.44359398 -2.32276678
|
| 50 |
+
O 22.66452026 2.46213937 -2.55803347
|
| 51 |
+
S 22.27171516 1.79508257 -3.73494387
|
| 52 |
+
O 23.06521034 2.03932810 -4.89957047
|
| 53 |
+
N 20.71236229 2.02733207 -4.15567780
|
| 54 |
+
S 19.56490517 1.65962553 -3.07713223
|
| 55 |
+
O 19.75989342 0.51415384 -2.21770287
|
| 56 |
+
O 18.23804665 1.88036108 -3.65038538
|
| 57 |
+
F 19.68122673 2.93331861 -1.99247086
|
| 58 |
+
F 22.37761116 0.17312932 -3.43032670
|
| 59 |
+
O 17.83691597 15.67248154 15.07049751
|
| 60 |
+
S 17.20371246 15.47753811 13.72287464
|
| 61 |
+
O 16.68683624 16.77107430 13.13851357
|
| 62 |
+
N 15.85895443 14.48718357 13.91987228
|
| 63 |
+
S 15.98138714 13.47801208 15.32329369
|
| 64 |
+
O 17.28447151 12.81694221 15.14033318
|
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NVT_OrbMolV2/NaFSI_DME-TTE_r-1-2p25-3.xyz
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NVT_OrbMolV2/NaFSI_DME_0p5M.xyz
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NVT_OrbMolV2/NaFSI_DME_1M-r2.xyz
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NVT_OrbMolV2/NaFSI_DME_5M-r2.xyz
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NVT_OrbMolV2/NaFSI_DME_5M.xyz
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NVT_OrbMolV2/NaFSI_DME_r-1-1p2.xyz
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|
|
|
|
| 1 |
+
584
|
| 2 |
+
Lattice="22.520000457763672 0.0 0.0 0.0 22.520000457763672 0.0 0.0 0.0 22.520000457763672" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na -6.82899523 10.44837284 13.50755787
|
| 4 |
+
Na 14.99755383 16.02558327 13.70895958
|
| 5 |
+
Na 28.24860001 14.23401833 15.94817829
|
| 6 |
+
Na 12.53522110 15.11943722 15.72732067
|
| 7 |
+
Na 8.86432171 12.89616489 15.47542477
|
| 8 |
+
Na -0.76119298 12.24015331 13.80709743
|
| 9 |
+
Na 17.66312599 13.72988796 13.14936352
|
| 10 |
+
Na 17.66858673 11.82183075 18.76446152
|
| 11 |
+
Na 11.35560799 12.48474216 17.79900169
|
| 12 |
+
Na -1.18854737 11.46253395 17.52623940
|
| 13 |
+
Na -2.42576408 20.95432472 3.60237026
|
| 14 |
+
Na 2.69711876 11.99400234 -5.46933365
|
| 15 |
+
Na 7.12269640 16.95897484 24.43732643
|
| 16 |
+
Na 5.81966162 10.91249180 14.99517155
|
| 17 |
+
Na 15.95290089 12.36499214 15.79713821
|
| 18 |
+
Na 9.77783108 10.54395390 13.56701851
|
| 19 |
+
Na 0.48510921 14.49422073 -6.67829370
|
| 20 |
+
Na 12.57734299 12.17249489 15.03631973
|
| 21 |
+
Na 14.28033447 9.82031441 17.59982491
|
| 22 |
+
Na -6.41433907 15.83755684 17.09804344
|
| 23 |
+
O 4.32132339 16.74173164 19.02869797
|
| 24 |
+
S 5.72763538 16.71371078 18.64864159
|
| 25 |
+
O 6.16561365 15.66844368 17.69956589
|
| 26 |
+
N 6.79084492 16.80510330 19.79656982
|
| 27 |
+
S 6.51256371 16.59766388 21.31419945
|
| 28 |
+
O 7.79858065 16.67951775 22.02264786
|
| 29 |
+
O 5.61734486 15.54490280 21.70800972
|
| 30 |
+
F 5.76423454 17.95050621 21.77549553
|
| 31 |
+
F 6.05967855 18.04637337 17.86544037
|
| 32 |
+
O -1.44175708 18.83441162 8.49196339
|
| 33 |
+
S -0.44870844 19.91657829 8.37478828
|
| 34 |
+
O -0.95856637 21.26991844 8.36831856
|
| 35 |
+
N 0.77848226 19.54099274 7.40583324
|
| 36 |
+
S 0.75689369 19.82638741 5.82282829
|
| 37 |
+
O -0.53228331 20.08219910 5.18697023
|
| 38 |
+
O 1.79658270 19.08425903 5.19949150
|
| 39 |
+
F 1.39929998 21.30611038 5.78936291
|
| 40 |
+
F 0.36013219 19.98471451 9.80400848
|
| 41 |
+
O 0.13132839 1.63882649 8.06373310
|
| 42 |
+
S 1.49117684 1.84995782 8.53009605
|
| 43 |
+
O 1.85155380 3.20282555 8.92404556
|
| 44 |
+
N 2.71371722 1.07485974 7.84123421
|
| 45 |
+
S 3.30245233 1.91075134 6.52869463
|
| 46 |
+
O 2.16791654 2.16084647 5.67058849
|
| 47 |
+
O 4.33301067 0.96288729 5.97685528
|
| 48 |
+
F 6.17413807 1.02230799 11.20273304
|
| 49 |
+
F 1.45734024 1.07205653 9.94117451
|
| 50 |
+
O 8.94039249 7.95949888 1.18341577
|
| 51 |
+
S 8.25718880 6.99867392 2.04158282
|
| 52 |
+
O 6.98395348 6.49526739 1.61287487
|
| 53 |
+
N 8.23804188 7.20462894 3.66258979
|
| 54 |
+
S 9.04133606 8.41313839 4.27616215
|
| 55 |
+
O 8.86865234 8.31516838 5.73916149
|
| 56 |
+
O 8.94186497 9.76944351 3.72756958
|
| 57 |
+
F 10.47603130 7.84366608 4.11910820
|
| 58 |
+
F 9.17812347 5.71202898 1.96201789
|
| 59 |
+
O -0.21193406 -1.90607071 13.65801907
|
| 60 |
+
S 1.09909952 -1.37959266 13.29115295
|
| 61 |
+
O 1.95458698 -2.18831086 12.42464733
|
| 62 |
+
N 1.93416202 -0.64509577 14.37521935
|
| 63 |
+
S 1.35237432 -0.74722606 15.87555981
|
| 64 |
+
O 1.51214981 -2.00487685 16.56232071
|
| 65 |
+
O 0.13023217 -0.05713981 16.20623016
|
| 66 |
+
F 2.43974876 0.12155197 16.62495041
|
| 67 |
+
F 0.72664338 -0.20142175 12.34384918
|
| 68 |
+
O 2.24172926 4.10919905 23.25321198
|
| 69 |
+
S 3.57444191 3.54574823 23.24873924
|
| 70 |
+
O 4.50168657 4.21568584 24.13786888
|
| 71 |
+
N 4.07297039 2.98789358 21.91219902
|
| 72 |
+
S 2.93284035 3.16212726 20.53622055
|
| 73 |
+
O 3.27144980 1.91773307 19.84849167
|
| 74 |
+
O 3.42578840 4.39598942 19.84225273
|
| 75 |
+
F 7.56119537 1.63383448 22.17298126
|
| 76 |
+
F 3.48817778 2.11771035 24.01835632
|
| 77 |
+
O 12.99333858 3.53628469 5.20005989
|
| 78 |
+
S 11.67612934 2.91915870 5.06956577
|
| 79 |
+
O 11.16604424 2.72025990 3.72841287
|
| 80 |
+
N 10.47745895 3.54741335 5.92765045
|
| 81 |
+
S 10.76844501 4.05476713 7.37433481
|
| 82 |
+
O 11.44352627 3.10816193 8.23418331
|
| 83 |
+
O 9.50741100 4.52220726 7.89807463
|
| 84 |
+
F 11.68147469 5.32618761 7.46400118
|
| 85 |
+
F 11.83926964 1.45240510 5.66644955
|
| 86 |
+
O 8.58718491 21.70932388 14.73020554
|
| 87 |
+
S 8.05483437 20.35468483 15.17838192
|
| 88 |
+
O 7.97524548 19.42533493 14.02238083
|
| 89 |
+
N 6.28185463 20.44399834 15.54485607
|
| 90 |
+
S 5.90754890 21.34599113 16.67103958
|
| 91 |
+
O 5.27453279 22.67056847 16.40358353
|
| 92 |
+
O 6.83076668 21.39005852 17.84366989
|
| 93 |
+
F 4.65705729 20.58463669 17.30146790
|
| 94 |
+
F 7.66465187 11.49471378 13.86202812
|
| 95 |
+
O 25.32538033 10.26686573 8.28405666
|
| 96 |
+
S 23.90831757 9.81267357 7.93688250
|
| 97 |
+
O 23.55284882 8.53973293 8.64128494
|
| 98 |
+
N 24.00655174 9.36720848 6.32096004
|
| 99 |
+
S 22.58088875 9.31445503 5.60394573
|
| 100 |
+
O 22.79004669 9.08213329 4.18659353
|
| 101 |
+
O 21.57614708 10.28028202 6.07588530
|
| 102 |
+
F 21.94303322 7.91518307 6.06491232
|
| 103 |
+
F 25.73262405 5.54526663 10.10594368
|
| 104 |
+
O 9.27180862 8.20530224 11.41588688
|
| 105 |
+
S 8.40754414 7.19962931 11.98075676
|
| 106 |
+
O 8.00088310 6.24666071 10.91987896
|
| 107 |
+
N 7.33774519 7.72716904 13.02093601
|
| 108 |
+
S 5.97369337 6.69628620 13.11641788
|
| 109 |
+
O 4.92213249 7.57866907 13.83485126
|
| 110 |
+
O 6.32612848 5.45584202 13.85664654
|
| 111 |
+
F 4.83805418 5.68948317 6.89130449
|
| 112 |
+
F 9.46263504 6.37248564 12.87050343
|
| 113 |
+
O 19.94624710 10.12617493 15.41558647
|
| 114 |
+
S 18.92976570 11.22750378 15.59483719
|
| 115 |
+
O 17.53623772 10.78024673 14.94312286
|
| 116 |
+
N 19.47539520 12.48934269 14.72785187
|
| 117 |
+
S 19.40879250 14.19237328 16.21486473
|
| 118 |
+
O 20.66868210 14.96556377 15.72248554
|
| 119 |
+
O 19.71267891 13.51812172 17.48149872
|
| 120 |
+
F 19.50520134 10.53584194 18.60473824
|
| 121 |
+
F 16.71800423 14.93286228 15.06885529
|
| 122 |
+
O 7.21831226 12.83806896 17.12112045
|
| 123 |
+
S 6.22181654 11.96589851 18.04883194
|
| 124 |
+
O 5.04420900 11.34982586 17.22444725
|
| 125 |
+
N 3.01319742 14.65716553 14.46302223
|
| 126 |
+
S 3.01588011 13.24737167 13.90406036
|
| 127 |
+
O 3.70075512 12.01187992 14.69097137
|
| 128 |
+
O 3.40386057 12.93191910 12.40507507
|
| 129 |
+
F 6.30992174 3.10578084 15.99972534
|
| 130 |
+
F 0.51875037 12.22483730 15.99095345
|
| 131 |
+
O 6.91860390 15.33426285 3.99382901
|
| 132 |
+
S 6.31951094 15.28321743 5.33279085
|
| 133 |
+
O 7.14881659 14.59020519 6.33284235
|
| 134 |
+
N 4.69936943 15.28321934 5.38440132
|
| 135 |
+
S 3.87187696 13.96849060 4.92636728
|
| 136 |
+
O 2.55407023 13.94383335 5.55989075
|
| 137 |
+
O 4.56377983 12.72119999 4.97441769
|
| 138 |
+
F 3.61303639 14.24518871 3.38559270
|
| 139 |
+
F 6.46791744 16.84136009 5.73822355
|
| 140 |
+
O -2.29006314 0.16325822 0.75793743
|
| 141 |
+
S -0.98439652 0.07665840 0.06131006
|
| 142 |
+
O -0.79207128 -0.81622285 -1.05800843
|
| 143 |
+
N 0.31496876 0.09449346 1.02540278
|
| 144 |
+
S 0.13805105 0.85166436 2.36174870
|
| 145 |
+
O -0.66142225 0.21287303 3.38279200
|
| 146 |
+
O 0.11789405 2.31710935 2.42532539
|
| 147 |
+
F 1.57884550 0.52873790 2.92868876
|
| 148 |
+
F -0.76323199 1.50842249 -0.69323361
|
| 149 |
+
O 10.96889305 12.29509354 12.72174263
|
| 150 |
+
S 11.57149601 13.67500877 12.42804623
|
| 151 |
+
O 11.16199017 14.82805061 13.31186008
|
| 152 |
+
N 13.66357708 13.44513321 13.27789021
|
| 153 |
+
S 14.36216164 13.40859890 11.91310215
|
| 154 |
+
O 15.11454296 12.15241909 11.55391312
|
| 155 |
+
O 15.38324642 14.53415012 11.78026581
|
| 156 |
+
F 10.89753628 10.80981064 15.74396801
|
| 157 |
+
F 14.32801437 10.68556786 15.40832806
|
| 158 |
+
O 4.72740078 17.53986359 1.89732349
|
| 159 |
+
S 3.47124457 18.25859261 1.65730393
|
| 160 |
+
O 2.64541507 17.97894859 0.47375911
|
| 161 |
+
N 3.61157894 19.83098221 2.01187301
|
| 162 |
+
S 4.76119757 20.23863029 3.04654002
|
| 163 |
+
O 6.08790445 20.37701035 2.44830370
|
| 164 |
+
O 4.79692030 19.65410995 4.39191437
|
| 165 |
+
F 4.43008423 21.70689964 3.36650109
|
| 166 |
+
F 2.56749725 17.74862099 2.86646247
|
| 167 |
+
O 7.89578629 21.66320801 4.69040442
|
| 168 |
+
S 8.51501751 20.40410995 5.09823036
|
| 169 |
+
O 9.63237762 20.56012917 5.99620485
|
| 170 |
+
N 8.47663593 19.12933159 4.09483910
|
| 171 |
+
S 9.57238197 19.29053307 2.90253234
|
| 172 |
+
O 10.13807297 20.58887100 2.54271579
|
| 173 |
+
O 9.27260780 18.47431183 1.75796068
|
| 174 |
+
F 10.84855461 18.57488823 3.47872591
|
| 175 |
+
F 7.40643167 19.82582664 6.20446920
|
| 176 |
+
O 14.83166599 13.80456829 17.12841415
|
| 177 |
+
S 14.70461845 13.47317123 18.62265968
|
| 178 |
+
O 15.65550900 14.48337173 19.28078270
|
| 179 |
+
N 15.20932198 11.96105957 18.86480713
|
| 180 |
+
S 13.73111248 11.22503185 20.45573807
|
| 181 |
+
O 14.17213821 9.74943352 20.26010704
|
| 182 |
+
O 12.31378555 11.41336441 19.91981506
|
| 183 |
+
F 10.54033566 14.20263577 16.40838623
|
| 184 |
+
F 14.18681431 16.87237930 16.03672981
|
| 185 |
+
O 20.27241325 3.59076476 15.16143894
|
| 186 |
+
S 21.50926590 3.95555782 14.55238056
|
| 187 |
+
O 21.89071465 5.32294226 14.40212917
|
| 188 |
+
N 22.04459381 2.93015122 13.44034863
|
| 189 |
+
S 21.07182312 2.81276965 12.20790958
|
| 190 |
+
O 21.75742340 2.24643636 11.07968712
|
| 191 |
+
O 20.33894348 4.07501030 11.98053169
|
| 192 |
+
F 19.86154938 1.80890250 12.60668564
|
| 193 |
+
F 22.61467743 3.44490504 15.61130142
|
| 194 |
+
O 15.68100357 20.05581665 3.44762325
|
| 195 |
+
S 16.93260002 20.07565117 4.16213512
|
| 196 |
+
O 17.51542664 21.38889313 4.50673962
|
| 197 |
+
N 18.02420044 19.18512154 3.49594688
|
| 198 |
+
S 18.02212715 17.67450142 2.86091566
|
| 199 |
+
O 19.38361931 17.43854332 2.44668627
|
| 200 |
+
O 16.87367249 17.24744415 2.07070422
|
| 201 |
+
F 17.79949379 16.66719818 4.09034109
|
| 202 |
+
F 16.59839630 19.51420784 5.55310965
|
| 203 |
+
C 4.68549204 1.64482391 13.84235382
|
| 204 |
+
O 3.92987323 2.81113052 13.67442131
|
| 205 |
+
C 3.22356820 2.73654175 12.48629189
|
| 206 |
+
C 2.47318316 4.03681707 12.14707184
|
| 207 |
+
O 2.76590061 5.07860661 13.05753708
|
| 208 |
+
C 2.00121617 6.22327662 12.71917820
|
| 209 |
+
H 3.93019056 0.83691490 14.26701450
|
| 210 |
+
H 5.12464333 1.28793120 12.84728718
|
| 211 |
+
H 5.39991617 1.92009151 14.61187553
|
| 212 |
+
H 3.92908812 2.38862991 11.70771503
|
| 213 |
+
H 2.43133903 1.98583484 12.55949783
|
| 214 |
+
H 1.39722729 3.87444878 12.05617714
|
| 215 |
+
H 2.91395640 4.48255348 11.00728607
|
| 216 |
+
H 2.51960087 7.03365898 13.22321892
|
| 217 |
+
H 2.00701141 6.45307827 11.65414810
|
| 218 |
+
H 0.94820929 6.03460836 12.92596245
|
| 219 |
+
C 8.33000374 1.42157352 2.68095779
|
| 220 |
+
O 7.69772768 2.27825236 3.65179300
|
| 221 |
+
C 6.28404665 2.38977957 3.51232791
|
| 222 |
+
C 5.69628239 3.47112322 4.46406603
|
| 223 |
+
O 6.55833912 4.59026337 4.25316906
|
| 224 |
+
C 7.37433243 4.75355244 5.41897774
|
| 225 |
+
H 7.87275505 0.42388847 2.85831094
|
| 226 |
+
H 8.03657436 1.72539043 1.56153297
|
| 227 |
+
H 9.41002178 1.33713651 2.92456651
|
| 228 |
+
H 6.02082396 2.73911190 2.41965294
|
| 229 |
+
H 5.70913935 1.43802392 3.52149749
|
| 230 |
+
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NVT_OrbMolV2/NaFSI_Pyr13FSI_3p8M.xyz
ADDED
|
@@ -0,0 +1,1030 @@
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|
| 1 |
+
1028
|
| 2 |
+
Lattice="27.200000762939453 0.0 0.0 0.0 27.200000762939453 0.0 0.0 0.0 27.200000762939453" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 17.26445389 2.31605721 12.48302078
|
| 4 |
+
Na 15.35191250 29.28457832 8.30650902
|
| 5 |
+
Na 4.36176395 8.77697563 18.95421600
|
| 6 |
+
Na 15.99834728 4.76252508 13.25651646
|
| 7 |
+
Na 17.90765762 23.30690193 20.15128899
|
| 8 |
+
Na 6.00311375 18.84137154 17.19359970
|
| 9 |
+
Na 14.62899208 11.97179890 15.93252277
|
| 10 |
+
Na 13.92750835 29.45541573 14.97347641
|
| 11 |
+
Na 18.92760277 12.00920773 9.51014614
|
| 12 |
+
Na 5.88455296 19.10780144 32.71618652
|
| 13 |
+
Na -8.01336193 27.91531944 8.56358910
|
| 14 |
+
Na 7.01204967 16.01472664 17.89454269
|
| 15 |
+
Na 16.38910675 3.42195988 16.08710289
|
| 16 |
+
Na 13.18253613 19.58898544 9.72095871
|
| 17 |
+
Na 4.20490742 13.00403595 4.95871735
|
| 18 |
+
Na 12.92647457 14.60091209 -1.87931180
|
| 19 |
+
Na 16.28192139 -3.55551291 22.84669685
|
| 20 |
+
Na 3.20037985 14.80408096 18.57605362
|
| 21 |
+
Na 6.05405474 11.29006958 29.45442772
|
| 22 |
+
Na 13.03534508 4.95881653 13.89381981
|
| 23 |
+
C 12.10769749 13.55772591 4.75267839
|
| 24 |
+
N 11.11068153 13.29611206 5.87865162
|
| 25 |
+
C 9.77868843 12.76761627 5.11558199
|
| 26 |
+
C 8.66911507 12.43316078 6.15735960
|
| 27 |
+
C 7.38211298 12.18197536 5.30638075
|
| 28 |
+
C 11.69670010 12.22682858 6.86573458
|
| 29 |
+
C 11.49854851 12.82873058 8.27867603
|
| 30 |
+
C 10.62694073 14.13780308 8.21936035
|
| 31 |
+
C 10.89135456 14.56718349 6.77074575
|
| 32 |
+
H 11.71206665 14.25711060 4.02373886
|
| 33 |
+
H 13.18230343 13.80665398 5.11399317
|
| 34 |
+
H 12.24440765 12.55230045 4.18568277
|
| 35 |
+
H 9.37970352 13.63562298 4.55531216
|
| 36 |
+
H 10.09473515 11.94047928 4.50856256
|
| 37 |
+
H 8.85871601 11.53131485 6.82785416
|
| 38 |
+
H 8.43348598 13.29823017 6.82689238
|
| 39 |
+
H 6.44806337 12.18688869 5.91974878
|
| 40 |
+
H 7.25002575 13.04079437 4.57324982
|
| 41 |
+
H 7.45399094 11.31483841 4.64472437
|
| 42 |
+
H 11.12970066 11.30261803 6.63086081
|
| 43 |
+
H 12.74697399 12.07043839 6.63334799
|
| 44 |
+
H 10.95777321 12.00458527 8.82186699
|
| 45 |
+
H 12.47528648 12.92873287 8.75383663
|
| 46 |
+
H 11.11089802 14.87736511 8.88931274
|
| 47 |
+
H 9.57796764 13.99605274 8.51381207
|
| 48 |
+
H 11.88661003 15.12161255 6.74293375
|
| 49 |
+
H 10.05391693 15.16516781 6.22901583
|
| 50 |
+
C 23.28909492 5.39349747 11.75339508
|
| 51 |
+
N 22.87758255 6.30883789 10.61303234
|
| 52 |
+
C 23.85288620 6.19066095 9.37994766
|
| 53 |
+
C 23.60160255 4.89550734 8.49976158
|
| 54 |
+
C 24.54951477 5.10141420 7.18912745
|
| 55 |
+
C 21.35072708 6.26242208 10.33461094
|
| 56 |
+
C 20.79377937 6.96040058 11.57792473
|
| 57 |
+
C 21.87598228 7.95738363 12.18857861
|
| 58 |
+
C 23.09746742 7.72749853 11.20768547
|
| 59 |
+
H 22.60464478 5.47302294 12.61966133
|
| 60 |
+
H 23.29943657 4.38250113 11.37942314
|
| 61 |
+
H 24.31627274 5.66927958 12.16671467
|
| 62 |
+
H 23.68521118 7.05545807 8.76097107
|
| 63 |
+
H 24.87703705 6.29713106 9.77948189
|
| 64 |
+
H 24.02407455 3.97076583 9.01668358
|
| 65 |
+
H 22.55359840 4.78172827 8.27729511
|
| 66 |
+
H 24.25728035 4.43690300 6.36287546
|
| 67 |
+
H 24.56829643 6.22206497 6.86995888
|
| 68 |
+
H 25.59901428 4.89985943 7.44236898
|
| 69 |
+
H 21.13958549 6.86217403 9.42601776
|
| 70 |
+
H 21.10116577 5.19537783 10.16422272
|
| 71 |
+
H 19.91114044 7.52711439 11.27713394
|
| 72 |
+
H 20.47933578 6.23448563 12.35515881
|
| 73 |
+
H 22.22678185 7.76403666 13.22726154
|
| 74 |
+
H 21.51931381 9.03769398 12.20637131
|
| 75 |
+
H 24.06588364 7.90922308 11.73664856
|
| 76 |
+
H 22.91954041 8.42171669 10.39778996
|
| 77 |
+
C 3.87326384 19.68527794 10.76370335
|
| 78 |
+
N 4.30887699 18.77120781 11.84455490
|
| 79 |
+
C 3.71166897 19.10778618 13.22847939
|
| 80 |
+
C 4.13204384 20.47099686 13.82651520
|
| 81 |
+
C 3.01023841 21.53978157 13.67994881
|
| 82 |
+
C 3.89676762 17.32073975 11.46074677
|
| 83 |
+
C 5.06832743 16.91281700 10.44251823
|
| 84 |
+
C 6.31427479 17.56253433 11.03655338
|
| 85 |
+
C 5.84062815 18.73983002 11.89402390
|
| 86 |
+
H 4.40977144 19.43181801 9.80155659
|
| 87 |
+
H 2.78308177 19.59503174 10.56412315
|
| 88 |
+
H 4.10819960 20.74148941 11.04292393
|
| 89 |
+
H 2.60164595 18.98260689 13.11273479
|
| 90 |
+
H 4.03111887 18.26139259 13.86340237
|
| 91 |
+
H 4.27245903 20.24356270 14.90379715
|
| 92 |
+
H 5.11504078 20.72320747 13.44971180
|
| 93 |
+
H 2.22378993 21.20734024 13.02809143
|
| 94 |
+
H 2.54575944 21.81051826 14.62690735
|
| 95 |
+
H 3.53446364 22.51526642 13.33087063
|
| 96 |
+
H 4.01798964 16.74674988 12.38860798
|
| 97 |
+
H 2.81281376 17.28437042 11.24401188
|
| 98 |
+
H 5.08114672 15.80410480 10.38378048
|
| 99 |
+
H 4.94060421 17.31236839 9.36789608
|
| 100 |
+
H 7.02505064 17.81441879 10.19136715
|
| 101 |
+
H 6.89000463 16.85273170 11.67191792
|
| 102 |
+
H 6.15918207 19.75528145 11.55008888
|
| 103 |
+
H 6.09871626 18.66292953 12.94277859
|
| 104 |
+
C 3.77821994 11.22849941 15.17252254
|
| 105 |
+
N 4.61382866 11.97448158 14.15333462
|
| 106 |
+
C 4.74291992 11.18974972 12.84464741
|
| 107 |
+
C 5.30266571 9.74039268 12.98929024
|
| 108 |
+
C 5.56013107 9.11973953 11.61579323
|
| 109 |
+
C 3.91689086 13.30846119 13.92405796
|
| 110 |
+
C 4.14572382 14.14120674 15.28788853
|
| 111 |
+
C 5.36080360 13.49686623 15.88638401
|
| 112 |
+
C 5.88911438 12.44570923 14.75773716
|
| 113 |
+
H 3.06579804 11.82774353 15.78979397
|
| 114 |
+
H 3.11947608 10.55387497 14.61023045
|
| 115 |
+
H 4.45798302 10.63999653 15.82338524
|
| 116 |
+
H 3.65487170 11.29413509 12.42730713
|
| 117 |
+
H 5.33648157 11.79377747 12.15583038
|
| 118 |
+
H 6.14128590 9.70736504 13.68226814
|
| 119 |
+
H 4.51874161 9.17886543 13.57963943
|
| 120 |
+
H 5.92463923 8.12143612 11.64286041
|
| 121 |
+
H 4.70806503 9.13313580 10.94313049
|
| 122 |
+
H 6.29445171 9.77492714 11.12397766
|
| 123 |
+
H 4.41721344 13.87967587 13.12645340
|
| 124 |
+
H 2.82611513 13.19116592 13.60362053
|
| 125 |
+
H 4.38096523 15.20487881 15.14039707
|
| 126 |
+
H 3.23692608 14.02176952 15.90205860
|
| 127 |
+
H 5.20949030 13.06782722 16.90353012
|
| 128 |
+
H 6.15422535 14.32717991 15.90643787
|
| 129 |
+
H 6.59080553 11.70117950 15.11388779
|
| 130 |
+
H 6.42607641 12.95324993 13.89306259
|
| 131 |
+
C 15.24448872 24.44359398 12.16665745
|
| 132 |
+
N 14.95898056 25.84590149 11.74450779
|
| 133 |
+
C 16.08423233 26.33926964 10.82274818
|
| 134 |
+
C 17.47397423 26.36816025 11.48995018
|
| 135 |
+
C 18.24899101 24.98489189 11.33625793
|
| 136 |
+
C 13.63211727 25.89235878 10.97409821
|
| 137 |
+
C 12.56347084 26.00054550 12.01628876
|
| 138 |
+
C 13.20913506 26.96640587 13.02669048
|
| 139 |
+
C 14.74085903 26.64590645 13.01962757
|
| 140 |
+
H 16.26317978 24.28942490 12.57198906
|
| 141 |
+
H 14.54261494 24.17531967 12.92625332
|
| 142 |
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| 938 |
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O 11.34704208 6.32039499 20.07517433
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| 939 |
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F 12.71815491 4.63393354 19.17694473
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| 940 |
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| 941 |
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|
| 942 |
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| 943 |
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| 944 |
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| 945 |
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| 946 |
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| 949 |
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F 5.62390375 19.70299530 20.99452209
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| 950 |
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| 952 |
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| 953 |
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O 19.32497406 29.94623375 7.00708437
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F 20.01008987 32.17226791 6.67682981
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F 14.66487408 27.12654877 8.02839851
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O 3.12845826 7.01831865 9.23761368
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S 1.79296899 6.73162079 9.68220329
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O 0.78507388 7.19037390 8.73900890
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N 1.60611081 7.25222063 11.14120483
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O -0.44497052 6.13683891 12.12741470
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| 1010 |
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O -0.64714968 8.44179058 11.41763115
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| 1011 |
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F 0.72529393 7.93708420 13.25423813
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| 1012 |
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F 1.68759906 5.15193844 9.69856071
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| 1013 |
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O 11.08368683 3.87478971 12.07744026
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| 1014 |
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S 10.32509804 2.95474577 12.98268318
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| 1015 |
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O 8.97657490 3.35924554 13.41552162
|
| 1016 |
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N 11.18704987 2.23561978 14.07614040
|
| 1017 |
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S 10.87688923 3.06977201 15.70169163
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| 1018 |
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O 11.25221920 4.49695539 15.39005470
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| 1019 |
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O 11.91977978 2.39711761 16.53385925
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| 1020 |
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F 11.23340130 -3.46785545 17.56153297
|
| 1021 |
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F 10.09882736 1.81263351 11.83463573
|
| 1022 |
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O 9.27707005 13.23564339 16.68611336
|
| 1023 |
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S 9.81519413 13.93902206 17.78799438
|
| 1024 |
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O 9.38470173 15.36319351 17.95630074
|
| 1025 |
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N 11.40884781 13.71764755 17.93903160
|
| 1026 |
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S 12.39559078 14.98496628 18.11502075
|
| 1027 |
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O 12.33643723 15.76488686 19.32896233
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| 1028 |
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O 12.64557362 15.67523479 16.86907959
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| 1029 |
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F 13.73135376 14.14014912 18.33957672
|
| 1030 |
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F 9.39743328 13.22942352 19.10737801
|
NVT_OrbMolV2/NaFSI_Pyr13FSI_r-1-9.xyz
ADDED
|
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|
|
|
NVT_OrbMolV2/NaFSI_TMP_3p3M.xyz
ADDED
|
@@ -0,0 +1,1777 @@
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|
| 1 |
+
1775
|
| 2 |
+
Lattice="32.2599983215332 0.0 0.0 0.0 32.2599983215332 0.0 0.0 0.0 32.2599983215332" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 8.85959625 18.60931778 6.62996340
|
| 4 |
+
Na -1.84353435 21.37255859 7.75375414
|
| 5 |
+
Na 1.25044262 12.16523170 26.24004745
|
| 6 |
+
Na 30.46187210 6.41704607 20.67043495
|
| 7 |
+
Na 26.54409218 26.83350945 9.85102463
|
| 8 |
+
Na 0.27552551 8.37552452 14.72482300
|
| 9 |
+
Na 12.41744900 9.26936817 22.71289825
|
| 10 |
+
Na 9.03967762 22.36004448 32.40795135
|
| 11 |
+
Na 30.15568352 14.66332531 28.46905899
|
| 12 |
+
Na 25.16374016 -2.68469381 10.52088070
|
| 13 |
+
Na 11.79647350 5.51289129 21.13207054
|
| 14 |
+
Na 0.58839637 21.49177933 12.44145489
|
| 15 |
+
Na 9.91132069 16.16963196 36.41244507
|
| 16 |
+
Na 1.37504494 8.94860172 11.17934895
|
| 17 |
+
Na 18.82690239 18.26125717 17.24748993
|
| 18 |
+
Na -0.29485002 12.33996105 29.34950638
|
| 19 |
+
Na 32.57254028 15.01019573 25.07196808
|
| 20 |
+
Na 22.72888756 20.01382065 35.02755356
|
| 21 |
+
Na 30.79203415 5.40049839 30.92605209
|
| 22 |
+
Na 28.12351608 18.82105064 9.35101891
|
| 23 |
+
Na 21.00183296 19.06067848 30.81592560
|
| 24 |
+
Na 18.17202377 6.19581223 12.46333790
|
| 25 |
+
Na 26.94487953 21.58133316 7.84702110
|
| 26 |
+
Na 3.85271668 14.17650986 4.68007851
|
| 27 |
+
Na 29.29994583 18.20711327 13.13473797
|
| 28 |
+
Na 18.45830536 9.68859482 34.38499069
|
| 29 |
+
Na 12.68273544 5.55253458 24.27368736
|
| 30 |
+
Na 13.96771908 27.68595695 8.89203167
|
| 31 |
+
Na 12.15584660 29.73785591 10.74666119
|
| 32 |
+
Na 6.54984713 17.41415596 15.10140324
|
| 33 |
+
Na 20.65811157 21.67041397 0.94229913
|
| 34 |
+
Na 20.69282722 2.36795259 12.00570869
|
| 35 |
+
Na 23.74390793 18.31209373 32.10156250
|
| 36 |
+
O 18.74216652 24.47921562 16.56119728
|
| 37 |
+
S 18.47405624 25.88072968 16.60169220
|
| 38 |
+
O 17.29359818 26.36556625 17.26387787
|
| 39 |
+
N 18.69125938 26.59708595 15.21428299
|
| 40 |
+
S 19.77414894 25.98345184 14.17410564
|
| 41 |
+
O 19.17082024 25.04951477 13.26068211
|
| 42 |
+
O 21.07123184 25.63844490 14.67806244
|
| 43 |
+
F 20.00047493 27.29680634 13.37076664
|
| 44 |
+
F 19.64657974 26.56647301 17.48557281
|
| 45 |
+
O -1.36794829 31.40613747 18.20964241
|
| 46 |
+
S -0.72352433 32.29050446 17.23574448
|
| 47 |
+
O -0.67575365 33.70317459 17.50364876
|
| 48 |
+
N -1.15593576 32.03655243 15.75124836
|
| 49 |
+
S -2.45463085 31.57841301 15.04388714
|
| 50 |
+
O -2.32357836 31.69224358 13.60448170
|
| 51 |
+
O -3.68005395 31.97090149 15.70871544
|
| 52 |
+
F -2.44085026 29.96352005 15.25160599
|
| 53 |
+
F 0.83239710 31.83576775 17.20840645
|
| 54 |
+
O 20.87231636 9.08537674 21.46184540
|
| 55 |
+
S 20.63564873 10.17555618 20.56951332
|
| 56 |
+
O 19.41278648 10.20824337 19.77244377
|
| 57 |
+
N 21.85922241 10.87488079 19.84119415
|
| 58 |
+
S 22.81462288 10.05142117 18.93104362
|
| 59 |
+
O 23.73040199 10.91111755 18.21504974
|
| 60 |
+
O 22.10860825 9.05047226 18.09984779
|
| 61 |
+
F 23.76956749 9.11990833 19.83009720
|
| 62 |
+
F 20.27229309 11.37035561 21.60570717
|
| 63 |
+
O 12.51628017 4.80515003 16.78988266
|
| 64 |
+
S 11.84855270 3.70489311 17.56672287
|
| 65 |
+
O 11.35418987 2.61032844 16.66335297
|
| 66 |
+
N 10.47946835 4.53096056 18.39775467
|
| 67 |
+
S 9.56907558 3.39157963 18.92937469
|
| 68 |
+
O 8.35450077 3.86862588 19.58490562
|
| 69 |
+
O 10.18452263 2.26992202 19.59339905
|
| 70 |
+
F 11.79193211 3.89242959 22.91304970
|
| 71 |
+
F 11.14584446 7.89442682 21.18260193
|
| 72 |
+
O 30.92693710 11.18863010 26.02436066
|
| 73 |
+
S 30.57526016 12.58079529 25.40254784
|
| 74 |
+
O 31.79168129 12.82902813 24.43183899
|
| 75 |
+
N 29.92406845 13.61509800 26.24094391
|
| 76 |
+
S 34.67392731 14.51546669 28.27665520
|
| 77 |
+
O 34.38600540 13.96673107 26.81976891
|
| 78 |
+
O 33.37701416 14.44447041 29.17420387
|
| 79 |
+
F 31.22027397 10.64928436 15.43626881
|
| 80 |
+
F 30.31760979 13.73085022 30.57049942
|
| 81 |
+
O 8.55247974 9.55930996 19.52860451
|
| 82 |
+
S 8.33269691 9.59385300 18.10179138
|
| 83 |
+
O 6.97011709 9.86273956 17.67205620
|
| 84 |
+
N 9.06289673 8.45509243 17.25897408
|
| 85 |
+
S 8.03198624 7.53800631 16.37767029
|
| 86 |
+
O 7.59485102 8.12958145 15.13576412
|
| 87 |
+
O 6.97137547 6.81751347 17.12236023
|
| 88 |
+
F 9.08291245 6.42623997 15.97346878
|
| 89 |
+
F 9.16247082 10.91614437 17.66603661
|
| 90 |
+
O 12.06293488 18.59155273 18.97668839
|
| 91 |
+
S 13.33688736 18.95713234 19.65014648
|
| 92 |
+
O 13.86480331 20.29408073 19.57500648
|
| 93 |
+
N 14.46539116 17.86183929 19.39509392
|
| 94 |
+
S 14.99209023 17.13492012 18.06785202
|
| 95 |
+
O 16.44527054 17.14012337 17.98840523
|
| 96 |
+
O 14.23672104 17.17343712 16.83881569
|
| 97 |
+
F 14.79389286 15.65456390 18.57961273
|
| 98 |
+
F 13.10094929 18.66047859 21.26299858
|
| 99 |
+
O 30.07842636 5.52917862 0.97027355
|
| 100 |
+
S 29.51664925 5.18031263 2.29767823
|
| 101 |
+
O 28.20960617 4.57483864 2.42841601
|
| 102 |
+
N 30.03355980 6.28876305 3.32077980
|
| 103 |
+
S 29.65109253 6.57901239 4.86340380
|
| 104 |
+
O 29.95281982 5.52525091 5.78295708
|
| 105 |
+
O 28.47038269 7.36676836 5.03755283
|
| 106 |
+
F 30.86324692 7.55252075 5.13169432
|
| 107 |
+
F 30.45280075 3.92919874 2.65830493
|
| 108 |
+
O 19.58522797 16.50930786 27.46582222
|
| 109 |
+
S 19.62528610 15.96886444 26.07598877
|
| 110 |
+
O 18.68820190 16.55744743 25.15673637
|
| 111 |
+
N 19.82467842 14.45037746 26.03891182
|
| 112 |
+
S 18.81470299 13.31738663 25.63189697
|
| 113 |
+
O 19.39338303 12.23514748 24.82037544
|
| 114 |
+
O 17.50252914 13.87650299 25.21232033
|
| 115 |
+
F 18.64884377 12.60960388 27.02073097
|
| 116 |
+
F 21.02337646 16.39982986 25.50175285
|
| 117 |
+
O 3.08706808 26.74718857 4.25666618
|
| 118 |
+
S 4.12107086 25.94948578 4.95534801
|
| 119 |
+
O 4.84869432 24.79417038 4.36343431
|
| 120 |
+
N 3.90021539 25.76287842 6.55216742
|
| 121 |
+
S 2.62088203 26.20779228 7.39113569
|
| 122 |
+
O 1.40333593 25.45191574 7.14158106
|
| 123 |
+
O 2.45028973 27.65327644 7.57741690
|
| 124 |
+
F 3.11595988 25.71375465 8.79086018
|
| 125 |
+
F 5.39083862 27.04021454 4.85499954
|
| 126 |
+
O 8.28533363 14.62412930 8.85277271
|
| 127 |
+
S 8.80823708 15.88947105 9.31128216
|
| 128 |
+
O 8.09093571 17.10457039 8.95286942
|
| 129 |
+
N 10.38744259 16.00277519 9.35471153
|
| 130 |
+
S 11.26452065 15.79552269 8.03971577
|
| 131 |
+
O 11.59198093 16.95370293 7.20822048
|
| 132 |
+
O 11.04868507 14.56458950 7.27656460
|
| 133 |
+
F 12.64934921 15.43159103 8.72550392
|
| 134 |
+
F 8.53812790 15.79655266 10.85394287
|
| 135 |
+
O 21.30441284 12.19146252 35.68062973
|
| 136 |
+
S 20.37629318 12.11795616 36.84371948
|
| 137 |
+
O 20.32655334 10.80895233 37.54343796
|
| 138 |
+
N 18.89274597 12.42891979 36.15275574
|
| 139 |
+
S 17.64698410 12.55799580 37.19839096
|
| 140 |
+
O 17.84061432 11.91750622 38.50867081
|
| 141 |
+
O 16.34939384 12.18641758 36.60658646
|
| 142 |
+
F 17.50774765 14.15710068 37.56500626
|
| 143 |
+
F 21.49975777 13.58145237 38.43253326
|
| 144 |
+
O 0.40550900 5.93246460 11.61081314
|
| 145 |
+
S 0.41168755 4.51572227 11.91929054
|
| 146 |
+
O 0.13860506 3.53186297 10.87206459
|
| 147 |
+
N -0.17557731 4.16212511 13.32350636
|
| 148 |
+
S -1.14902115 5.01486349 14.18731785
|
| 149 |
+
O -2.28624749 5.62048101 13.59434509
|
| 150 |
+
O -0.47610176 5.93418121 15.12253857
|
| 151 |
+
F -1.70329297 3.83676434 15.15680790
|
| 152 |
+
F 1.96129334 4.14804649 12.19965076
|
| 153 |
+
O 8.91340637 14.06697559 17.52644157
|
| 154 |
+
S 9.93185425 15.04089642 17.26915550
|
| 155 |
+
O 9.60904312 16.41781425 17.69681931
|
| 156 |
+
N 10.59052753 14.99790573 15.88985443
|
| 157 |
+
S 9.77039623 15.11763573 14.54807377
|
| 158 |
+
O 8.56223679 15.95919991 14.62882900
|
| 159 |
+
O 9.46931267 13.88206577 13.86835670
|
| 160 |
+
F 10.78329849 15.85224247 13.65585995
|
| 161 |
+
F 11.12359619 14.49446392 18.17189407
|
| 162 |
+
O 9.63190746 14.06096172 34.33151245
|
| 163 |
+
S 10.75620079 14.46945763 33.55069733
|
| 164 |
+
O 11.13181591 15.83416653 33.78116989
|
| 165 |
+
N 10.97780132 13.82985210 32.07337189
|
| 166 |
+
S 9.99787807 14.36259079 30.93790627
|
| 167 |
+
O 10.04506016 15.81486320 30.76984406
|
| 168 |
+
O 8.66804981 13.78061199 30.98260498
|
| 169 |
+
F 10.71471119 13.66196346 29.69695282
|
| 170 |
+
F 11.91638374 13.63732719 34.31741333
|
| 171 |
+
O 1.82077181 7.46563864 7.85517693
|
| 172 |
+
S 3.04263449 7.30049992 7.07697821
|
| 173 |
+
O 3.31905127 5.93232298 6.61316299
|
| 174 |
+
N 4.37864542 7.96759081 7.59957170
|
| 175 |
+
S 4.39940596 9.00015545 8.80636406
|
| 176 |
+
O 3.58169985 8.59805107 9.92157364
|
| 177 |
+
O 4.31688833 10.38204861 8.37965107
|
| 178 |
+
F 5.83219814 8.95624638 9.27539825
|
| 179 |
+
F 2.76181412 8.19445229 5.75720835
|
| 180 |
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| 1766 |
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H 20.75193596 28.09306717 7.03685474
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| 1777 |
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|
NVT_OrbMolV2/NaFSI_diglyme-BTFE-1-2_1p2M.xyz
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
NVT_OrbMolV2/NaFSI_diglyme_1M.xyz
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
NVT_OrbMolV2/NaFSI_water_21M.xyz
ADDED
|
@@ -0,0 +1,1508 @@
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|
| 1 |
+
1506
|
| 2 |
+
Lattice="31.6299991607666 0.0 0.0 0.0 31.6299991607666 0.0 0.0 0.0 31.6299991607666" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 20.07995033 7.27217674 18.37220192
|
| 4 |
+
Na 28.57019997 9.01504135 17.05521011
|
| 5 |
+
Na 13.81036091 25.49399185 31.61738968
|
| 6 |
+
Na 13.49985027 0.69225341 13.77015400
|
| 7 |
+
Na 19.35119057 21.48400116 26.94466209
|
| 8 |
+
Na 16.87044525 26.40077972 26.31348610
|
| 9 |
+
Na 12.62619305 6.43702841 8.54655933
|
| 10 |
+
Na 15.29710102 16.24375343 15.40781212
|
| 11 |
+
Na 21.78302383 10.06391525 21.15538979
|
| 12 |
+
Na 21.14251518 2.45063066 19.19040680
|
| 13 |
+
Na 17.80631638 8.25371361 14.35309505
|
| 14 |
+
Na 1.23303699 12.88271236 13.37919044
|
| 15 |
+
Na 26.15395737 5.87952757 3.88724184
|
| 16 |
+
Na 9.15640640 20.35871887 28.08094788
|
| 17 |
+
Na 14.68828964 22.01021576 7.85437298
|
| 18 |
+
Na 23.46680832 31.04938507 16.12140465
|
| 19 |
+
Na 17.41581535 19.48760796 0.81473577
|
| 20 |
+
Na 9.02181149 13.82548714 31.99701691
|
| 21 |
+
Na 4.99716377 13.65836811 13.34731197
|
| 22 |
+
Na 19.39343262 23.00200462 30.62273979
|
| 23 |
+
Na -5.39677334 0.17802472 29.59430885
|
| 24 |
+
Na 18.54966927 13.32359123 22.04797745
|
| 25 |
+
Na 20.41535568 33.93367386 26.79411507
|
| 26 |
+
Na 17.44558716 7.30900049 22.22697258
|
| 27 |
+
Na 5.38468790 14.76278973 0.25699902
|
| 28 |
+
Na 7.72339916 11.40049267 4.97301006
|
| 29 |
+
Na 14.51667309 30.68117142 17.36311531
|
| 30 |
+
Na 6.87840796 15.46007061 29.09522057
|
| 31 |
+
Na 26.76446342 11.41772079 28.64071846
|
| 32 |
+
Na 16.14961243 3.14167047 16.46895409
|
| 33 |
+
Na 25.11858749 29.57766342 25.50344276
|
| 34 |
+
Na 24.16529655 14.58812714 24.24804878
|
| 35 |
+
Na 18.31546593 26.08660507 3.09815454
|
| 36 |
+
Na 0.64450449 8.92410374 14.22378254
|
| 37 |
+
Na 17.15923500 -1.81422865 20.52448082
|
| 38 |
+
Na 16.55730438 33.37370300 -3.47570491
|
| 39 |
+
Na -3.76875877 5.36484957 15.01006126
|
| 40 |
+
Na 6.33119917 22.34597969 7.50052261
|
| 41 |
+
Na -2.29774499 5.09214783 24.99998283
|
| 42 |
+
Na 21.32146263 17.13645172 28.58594322
|
| 43 |
+
Na 1.96278536 11.10526085 25.28301811
|
| 44 |
+
Na 29.12842178 11.15197277 25.00193596
|
| 45 |
+
Na 15.52355766 32.04644012 8.01327896
|
| 46 |
+
Na 30.12744522 4.35555840 2.16090345
|
| 47 |
+
Na 9.02605057 20.58677673 10.28864956
|
| 48 |
+
Na 23.19734383 6.82495356 23.76421928
|
| 49 |
+
Na 22.07040215 6.40438843 28.58935928
|
| 50 |
+
Na 11.45913029 26.86424637 7.50923443
|
| 51 |
+
Na 14.44737720 5.44841146 17.67593002
|
| 52 |
+
Na 1.39903963 10.55003834 20.32285881
|
| 53 |
+
Na 15.40216732 21.21080589 35.98885727
|
| 54 |
+
Na 22.28087425 5.59906387 12.35853195
|
| 55 |
+
Na 23.54710007 30.74649429 19.54651642
|
| 56 |
+
Na -4.32510805 3.64925551 -1.25904667
|
| 57 |
+
Na 14.27561188 25.10674477 9.07333088
|
| 58 |
+
Na 28.03441620 7.74141026 29.33885193
|
| 59 |
+
Na 18.70570946 23.07883072 37.91607285
|
| 60 |
+
Na 14.17807198 13.78829002 13.42504025
|
| 61 |
+
Na 18.92169952 1.94900346 14.35739136
|
| 62 |
+
Na 17.18653107 6.50919485 10.69867039
|
| 63 |
+
Na 25.27406120 10.41405201 20.23217773
|
| 64 |
+
Na 10.67724323 6.77192736 17.09244728
|
| 65 |
+
Na 33.58569717 7.34132385 17.62881660
|
| 66 |
+
Na 1.08302319 11.45596886 31.89661789
|
| 67 |
+
Na 14.60930824 3.66477895 10.47188950
|
| 68 |
+
Na 1.21267486 5.60268974 26.42664337
|
| 69 |
+
Na 18.33636475 2.89823127 8.67926216
|
| 70 |
+
Na 8.20120716 17.36281395 33.03583908
|
| 71 |
+
Na 20.27743340 5.17891741 25.05831909
|
| 72 |
+
Na 3.66301465 9.33313084 28.39319801
|
| 73 |
+
Na 32.18921280 8.21837807 30.09570312
|
| 74 |
+
Na 22.93481827 34.86656570 23.06688499
|
| 75 |
+
Na 7.31344509 9.51215076 1.75372136
|
| 76 |
+
Na 10.95785904 10.67934036 10.34072495
|
| 77 |
+
Na -0.38290423 12.17702675 17.39917374
|
| 78 |
+
Na 21.46617317 21.34965706 3.67278290
|
| 79 |
+
Na 18.52422523 32.19267273 22.94913483
|
| 80 |
+
Na 13.51584244 6.22641754 14.20466328
|
| 81 |
+
Na 20.21519279 30.26609230 14.98085308
|
| 82 |
+
Na 4.47593594 16.77293396 3.73278284
|
| 83 |
+
Na 22.78032112 5.15569687 16.90467262
|
| 84 |
+
Na -1.24856353 33.20561981 25.69601822
|
| 85 |
+
Na 3.58725333 11.37180424 3.26588345
|
| 86 |
+
Na 21.71506119 27.85605240 21.43467712
|
| 87 |
+
O 13.21607399 24.77290154 23.31622887
|
| 88 |
+
S 12.42943382 25.54866409 22.35399818
|
| 89 |
+
O 11.18558311 26.19497681 22.82289696
|
| 90 |
+
N 12.24783611 24.88202667 20.89919090
|
| 91 |
+
S 11.41754818 23.55411911 20.75371170
|
| 92 |
+
O 10.65628147 23.56305695 19.52429199
|
| 93 |
+
O 10.75342274 23.10803795 21.98115158
|
| 94 |
+
F 12.53855705 22.51176071 20.44729042
|
| 95 |
+
F 13.46639919 26.74102020 22.06976128
|
| 96 |
+
O 8.14314365 27.22915840 22.27062798
|
| 97 |
+
S 7.71424484 26.47382927 21.14082146
|
| 98 |
+
O 7.31312084 27.21562195 19.96145821
|
| 99 |
+
N 6.77060652 25.21574211 21.40737915
|
| 100 |
+
S 5.43277836 25.26184273 20.58069801
|
| 101 |
+
O 5.49199057 24.82683945 19.17742348
|
| 102 |
+
O 4.54807758 26.35272217 20.91602135
|
| 103 |
+
F 4.75511408 24.06485367 21.33445549
|
| 104 |
+
F 9.01529026 25.68730164 20.82259560
|
| 105 |
+
O 25.37968826 16.38723755 22.69979858
|
| 106 |
+
S 26.63732338 17.13073158 22.74220467
|
| 107 |
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O 26.43395805 18.52311897 22.70790672
|
| 108 |
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N 27.85738564 16.65567017 21.84483528
|
| 109 |
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S 27.51711273 16.56609154 20.24469948
|
| 110 |
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O 26.78427124 17.69038582 19.71385765
|
| 111 |
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O 27.23793983 15.24652576 19.66221237
|
| 112 |
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F 29.02748108 16.82817078 19.65872574
|
| 113 |
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F 27.22620964 16.86395836 24.18891335
|
| 114 |
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O 2.80406713 26.33141708 23.49947929
|
| 115 |
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S 3.96410203 26.31447601 24.41963387
|
| 116 |
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O 3.78535843 26.19572830 25.85295105
|
| 117 |
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N 4.98263884 27.48859215 24.04814148
|
| 118 |
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S 6.18049335 27.75827408 25.09950066
|
| 119 |
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O 7.04008722 28.89346504 24.78770828
|
| 120 |
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O 6.90538836 26.54201889 25.39218140
|
| 121 |
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F 5.50031900 28.26735878 26.54998779
|
| 122 |
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F 4.73919296 25.00876999 23.99118233
|
| 123 |
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O 15.28323174 17.45295715 19.66883087
|
| 124 |
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S 16.20274734 17.70725250 18.57560158
|
| 125 |
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O 15.55653477 17.97061729 17.27894402
|
| 126 |
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N 17.60024261 16.89817429 18.52476311
|
| 127 |
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S 17.45375443 15.30297661 18.52221107
|
| 128 |
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O 16.25852013 14.87619305 17.88331032
|
| 129 |
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O 17.88089752 14.72356129 19.75587082
|
| 130 |
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F 18.68653870 14.90028381 17.58582306
|
| 131 |
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F 16.82245255 19.10029793 18.85264587
|
| 132 |
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O 16.44118881 3.62599564 6.97372627
|
| 133 |
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S 15.91281891 4.71894693 7.78259802
|
| 134 |
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O 16.61189270 4.73970938 9.16244411
|
| 135 |
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N 14.43124104 4.98112774 7.94904470
|
| 136 |
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S 13.20241165 3.84795499 6.22298622
|
| 137 |
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O 12.29667091 3.10893536 7.18017101
|
| 138 |
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O 12.48954487 5.07293177 5.75780582
|
| 139 |
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F 12.71638298 -2.90398312 11.57117844
|
| 140 |
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F 16.63788033 6.01181793 7.14180660
|
| 141 |
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O 23.91570091 17.23800850 12.96725559
|
| 142 |
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S 24.77021408 16.75706291 14.04231834
|
| 143 |
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O 24.32538605 15.61927128 14.79317284
|
| 144 |
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N 25.26744461 18.00212479 14.93110752
|
| 145 |
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S 25.75919533 17.75464249 16.40583992
|
| 146 |
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O 26.72118759 16.64656830 16.51599312
|
| 147 |
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O 24.81517792 17.82374001 17.47508621
|
| 148 |
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F 26.67664909 19.02155304 16.66590309
|
| 149 |
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F 26.13913345 16.30891991 13.40293598
|
| 150 |
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O 16.77425003 25.78924179 9.23318672
|
| 151 |
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S 18.06438065 25.17675591 9.32806969
|
| 152 |
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O 18.73651505 24.89014626 8.06352043
|
| 153 |
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N 18.19317818 24.01581764 10.42734623
|
| 154 |
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S 16.83432579 23.34056473 10.75228500
|
| 155 |
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O 16.09600639 22.76343727 9.59089470
|
| 156 |
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O 15.98309803 24.12550926 11.63685703
|
| 157 |
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F 17.26597977 22.11596489 11.62615204
|
| 158 |
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F 18.98027992 26.28289795 10.03684998
|
| 159 |
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O 26.70145035 23.93272972 14.88214397
|
| 160 |
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S 26.86572266 22.54504967 15.31141186
|
| 161 |
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O 26.08864021 21.52491951 14.71009541
|
| 162 |
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N 26.82615280 22.32730675 16.91807556
|
| 163 |
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S 27.77500534 23.26013374 17.83621025
|
| 164 |
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O 27.53899956 24.65980339 17.60624886
|
| 165 |
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O 29.13260651 22.77123260 17.99012566
|
| 166 |
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F 27.06248283 23.02550507 19.22373390
|
| 167 |
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F 28.39761162 22.15269470 15.00595379
|
| 168 |
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O 0.28699154 23.40595818 18.84350586
|
| 169 |
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S 1.45385110 24.15325165 18.43985558
|
| 170 |
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O 2.39566708 24.64166069 19.41800499
|
| 171 |
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N 1.12377048 25.20683098 17.27886581
|
| 172 |
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S -0.42450473 25.40625000 16.97486115
|
| 173 |
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O -1.23272121 25.79302216 18.09221840
|
| 174 |
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O -1.02306354 24.44410706 16.05879021
|
| 175 |
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F -0.29483432 26.67594910 16.03661919
|
| 176 |
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F 2.31596351 23.10944748 17.58898544
|
| 177 |
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O 31.02479935 6.68326569 6.08991432
|
| 178 |
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S 29.70168686 6.16530657 5.79652548
|
| 179 |
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O 29.34265900 5.84796000 4.37722206
|
| 180 |
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N 28.55812454 6.91717100 6.51118851
|
| 181 |
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S 28.70291138 7.85866594 7.79096031
|
| 182 |
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O 29.37227631 7.35116768 8.97365093
|
| 183 |
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O 27.39432335 8.43458080 8.10631752
|
| 184 |
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F 29.69126701 8.95944309 7.31387997
|
| 185 |
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F 29.53943443 4.71057463 6.53170300
|
| 186 |
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O 20.68474197 19.81743622 22.43353271
|
| 187 |
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S 19.54917908 20.56215668 21.73379517
|
| 188 |
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O 19.45978737 20.28393364 20.29419136
|
| 189 |
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N 20.04577637 22.25107002 21.81823921
|
| 190 |
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S 20.35672569 22.73477364 23.31627655
|
| 191 |
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O 19.61915207 22.09067535 24.43429184
|
| 192 |
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O 20.43748856 24.18032074 23.38865280
|
| 193 |
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F 21.89414406 22.29327965 23.52833557
|
| 194 |
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F 18.91333389 17.41069984 28.79885483
|
| 195 |
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O 17.78807068 17.41552162 5.53415489
|
| 196 |
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S 19.15471458 17.48743057 6.05020952
|
| 197 |
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O 19.71308708 16.25452614 6.54039860
|
| 198 |
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N 19.41964149 18.69039726 7.04968166
|
| 199 |
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S 18.19558907 19.58349228 7.66109562
|
| 200 |
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O 17.18024635 18.87140083 8.40334034
|
| 201 |
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O 17.89465523 20.68557739 6.77704382
|
| 202 |
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F 19.03054810 20.23510742 8.82431889
|
| 203 |
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F 20.01580048 17.94441032 4.81006575
|
| 204 |
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O 2.90102673 5.95106840 28.23770714
|
| 205 |
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S 4.34017038 5.93427181 28.57119179
|
| 206 |
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O 4.92037535 7.25463152 28.73431396
|
| 207 |
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N 5.16976976 4.95054340 27.77639771
|
| 208 |
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S 6.35461760 5.00781822 26.66255951
|
| 209 |
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O 6.10382080 5.85566139 25.54315186
|
| 210 |
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O 6.86826706 3.67170382 26.42734337
|
| 211 |
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F 7.50417805 5.81926870 27.58762932
|
| 212 |
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F 4.30881786 5.48482895 30.09220505
|
| 213 |
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O 15.92437744 26.06976891 17.69318390
|
| 214 |
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S 16.55677223 26.48860550 18.92095757
|
| 215 |
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O 16.23328781 27.76364899 19.53408241
|
| 216 |
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N 18.06921387 26.14971924 18.77177811
|
| 217 |
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S 19.22432899 26.82747269 19.63854980
|
| 218 |
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O 18.85918236 27.02488327 21.02026176
|
| 219 |
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O 19.90949821 27.93456459 18.95693779
|
| 220 |
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F 20.36408424 25.78338814 19.69317818
|
| 221 |
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F 16.13930893 25.43444824 20.03993416
|
| 222 |
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O 29.47468185 21.97014809 20.91092491
|
| 223 |
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S 28.99355125 20.77468300 21.58672905
|
| 224 |
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O 28.13178253 19.87197876 20.87447548
|
| 225 |
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N 28.59358788 21.00200844 23.13046074
|
| 226 |
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S 27.42081070 22.10851860 23.26623535
|
| 227 |
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O 26.89867020 22.67432404 22.04232788
|
| 228 |
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O 27.72697449 23.02988625 24.35032082
|
| 229 |
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F 26.25447655 21.23466110 23.94437027
|
| 230 |
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F 30.22484207 19.95583916 21.85587883
|
| 231 |
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O 18.48834419 19.56950951 25.72412109
|
| 232 |
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S 18.69030762 18.30475998 25.00693512
|
| 233 |
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O 19.98879814 17.67465210 25.01710510
|
| 234 |
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N 17.79446793 18.27101517 23.65135574
|
| 235 |
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S 17.62777519 16.89379692 22.90081215
|
| 236 |
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O 16.51477051 16.90520859 21.99604607
|
| 237 |
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O 17.74222946 15.67625618 23.70244598
|
| 238 |
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F 18.94600296 16.91447067 21.92224884
|
| 239 |
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F 17.79584694 17.34662247 25.92523384
|
| 240 |
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O 8.19606304 16.01488113 5.81846905
|
| 241 |
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S 9.53803539 16.00833702 6.42898560
|
| 242 |
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O 9.73205948 14.79755306 7.24943161
|
| 243 |
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N 10.00268173 17.29167938 7.16744709
|
| 244 |
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S 9.25677395 17.99802589 8.31929684
|
| 245 |
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O 8.17158413 17.32065201 9.02739906
|
| 246 |
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O 9.06088734 19.38383102 7.96393108
|
| 247 |
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F 10.41764164 18.11125755 9.47130299
|
| 248 |
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F 10.60720253 15.97558022 5.35060263
|
| 249 |
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O 15.88143539 19.77758217 21.64301491
|
| 250 |
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S 14.73351860 20.56920242 22.21034241
|
| 251 |
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O 13.45570564 20.39949417 21.55452347
|
| 252 |
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N 15.04061985 21.95669556 22.72510719
|
| 253 |
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S 16.65575790 22.51287079 22.31386375
|
| 254 |
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O 16.62613487 23.81914330 23.04681969
|
| 255 |
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O 16.72122765 22.55661583 20.79166794
|
| 256 |
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F 16.80268097 21.59765244 27.67761230
|
| 257 |
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F 14.50431824 19.80510902 23.61264801
|
| 258 |
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O 20.39692116 -0.69841707 18.54380226
|
| 259 |
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S 19.90516090 -0.78341633 19.99586487
|
| 260 |
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O 19.17530441 0.62521154 20.34762001
|
| 261 |
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N 21.21904945 -0.83332562 20.93791580
|
| 262 |
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S 21.35217667 0.30292329 22.26612663
|
| 263 |
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O 21.85428619 1.56277680 21.60798645
|
| 264 |
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O 22.46468735 -0.33439860 23.08980370
|
| 265 |
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F 23.35483551 -1.47865772 27.10883522
|
| 266 |
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F 18.51829147 -1.88181722 22.55512238
|
| 267 |
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O 8.33352947 5.63660097 2.57464242
|
| 268 |
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S 7.07349777 6.34355783 2.69015551
|
| 269 |
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O 6.61589956 7.14066696 1.57337677
|
| 270 |
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N 7.04025745 7.15508127 4.14074945
|
| 271 |
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S 5.95414305 7.90826607 4.98648548
|
| 272 |
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O 4.58925915 7.59169197 4.69758606
|
| 273 |
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O 6.27472973 9.27452374 5.35914755
|
| 274 |
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F 6.31332588 7.20023012 6.39439917
|
| 275 |
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F 5.96618843 5.26732922 2.87083364
|
| 276 |
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O 16.04777908 8.98615837 18.18237686
|
| 277 |
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S 14.87122154 9.34309673 19.13872910
|
| 278 |
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O 13.61767387 8.63105583 18.66504288
|
| 279 |
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N 14.41317463 11.00462246 18.92067719
|
| 280 |
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S 15.04663658 11.92507839 19.99661255
|
| 281 |
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O 16.50228119 11.88425541 20.11821556
|
| 282 |
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O 14.44100952 13.21777725 20.15015411
|
| 283 |
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F 19.28714943 10.99631310 21.16356850
|
| 284 |
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F -1.39439607 13.75300312 20.99366951
|
| 285 |
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O 13.15779972 22.05146408 10.17454529
|
| 286 |
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S 12.91917419 21.16982651 11.30142021
|
| 287 |
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O 12.34139347 19.87205887 10.92524052
|
| 288 |
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N 12.27074146 21.92177773 12.56533146
|
| 289 |
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S 10.76477242 21.62477684 12.98052788
|
| 290 |
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O 10.34434986 20.35311890 13.49877262
|
| 291 |
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O 9.81341839 22.21225357 12.03302860
|
| 292 |
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F 10.75210857 22.58986855 14.21667004
|
| 293 |
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F 14.35079575 20.88465500 11.90826225
|
| 294 |
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O 16.31220436 13.80317879 11.96832180
|
| 295 |
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S 17.14712906 12.64929485 12.17059040
|
| 296 |
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O 16.65997505 11.41092968 11.59821320
|
| 297 |
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N 17.68044281 12.47871590 13.62561798
|
| 298 |
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S 17.34311295 13.57568455 14.75098324
|
| 299 |
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O 15.98676395 13.51883411 15.27408123
|
| 300 |
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O 17.84917831 14.88167095 14.33370590
|
| 301 |
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F 18.16475296 12.95155239 15.84378910
|
| 302 |
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F 18.50894737 12.98629951 11.42431831
|
| 303 |
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O 10.25075722 34.77669144 12.15308857
|
| 304 |
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S 10.29158688 34.38673782 13.54480839
|
| 305 |
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O 9.12347603 34.72372818 14.30891800
|
| 306 |
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N 11.70766830 34.76882172 14.12692642
|
| 307 |
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S 11.68892670 35.09939194 15.84231949
|
| 308 |
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O 12.80216408 36.12408447 16.00621033
|
| 309 |
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O 12.15159512 33.87159729 16.57954025
|
| 310 |
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F 10.18319321 40.03654861 12.91731262
|
| 311 |
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F 10.22080040 32.76912689 13.64554119
|
| 312 |
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O 5.19525719 17.10011864 13.74145889
|
| 313 |
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S 3.78117156 17.34345245 13.70575333
|
| 314 |
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O 3.10977912 16.76688957 14.84757137
|
| 315 |
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N 2.98503566 17.30817986 12.33108044
|
| 316 |
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S 2.64943051 15.98614025 11.57569027
|
| 317 |
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O 1.36526752 15.97701263 10.97738838
|
| 318 |
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O 3.09337211 14.79837227 12.31962395
|
| 319 |
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F 3.56374168 16.05743980 10.38167191
|
| 320 |
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F 3.67590141 18.82653046 14.05873108
|
| 321 |
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O 12.43618202 9.79140377 31.92127991
|
| 322 |
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S 11.45172882 10.54935455 32.59597778
|
| 323 |
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O 11.06730938 11.81466484 32.02593613
|
| 324 |
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N 11.73094749 10.62828255 34.14130783
|
| 325 |
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S 11.01195717 10.96887207 35.39340210
|
| 326 |
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O 10.69055271 9.88779449 36.23389816
|
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NVT_OrbMolV2/NaOTf_DME_1M-r2.xyz
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NVT_OrbMolV2/NaOTf_DME_1M.xyz
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NVT_OrbMolV2/NaOTf_diglyme_1M.xyz
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NVT_OrbMolV2/NaOTf_tetraglyme_1M.xyz
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NVT_OrbMolV2/NaOTf_water_9p26M.xyz
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|
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| 1 |
+
1242
|
| 2 |
+
Lattice="28.25 0.0 0.0 0.0 28.25 0.0 0.0 0.0 28.25" Properties=species:S:1:pos:R:3 pbc="T T T"
|
| 3 |
+
Na 7.66633177 19.78985214 29.94816589
|
| 4 |
+
Na 10.51621532 2.24912715 -1.28234220
|
| 5 |
+
Na 15.27275562 15.43220615 7.16970587
|
| 6 |
+
Na 5.61029148 6.66457272 24.34260368
|
| 7 |
+
Na 12.63358879 -6.14448977 18.33928680
|
| 8 |
+
Na 3.08767152 7.11480856 10.85195065
|
| 9 |
+
Na 15.87274361 12.07843876 24.65018845
|
| 10 |
+
Na 5.85959578 17.04257393 25.36853218
|
| 11 |
+
Na 27.42324066 9.85962009 12.03033447
|
| 12 |
+
Na -5.17836475 35.25031281 15.64756203
|
| 13 |
+
Na 16.76209641 12.13811588 1.64928651
|
| 14 |
+
Na 16.94332695 11.70024681 13.25203133
|
| 15 |
+
Na 6.09915161 15.21041203 30.03355217
|
| 16 |
+
Na 7.24959850 12.94720650 22.23806953
|
| 17 |
+
Na 16.66330719 10.00491428 7.04878044
|
| 18 |
+
Na 15.29788971 27.02471733 13.76609135
|
| 19 |
+
Na 11.37739849 3.73400545 14.41631889
|
| 20 |
+
Na 11.76485920 13.54381752 24.63046074
|
| 21 |
+
Na 14.48053169 22.23336411 5.48823166
|
| 22 |
+
Na 9.14375210 12.77530003 6.72281361
|
| 23 |
+
Na 10.63786507 16.51503944 9.03763390
|
| 24 |
+
Na -9.77824402 22.57284164 11.16959286
|
| 25 |
+
Na 17.52665520 7.90808487 22.60105324
|
| 26 |
+
Na 5.57743835 11.30417538 10.07612038
|
| 27 |
+
Na 19.92247391 16.51869965 5.44445610
|
| 28 |
+
Na 18.88696480 14.34154224 26.70780373
|
| 29 |
+
Na 20.14568901 20.23576355 7.49308920
|
| 30 |
+
Na 15.29539108 30.81147003 18.56723976
|
| 31 |
+
Na 12.97147083 34.59841156 24.25440979
|
| 32 |
+
Na 19.54340363 15.03597450 19.12929153
|
| 33 |
+
Na 14.19653988 18.04950714 30.40429497
|
| 34 |
+
Na 10.79373741 23.71663094 1.57051241
|
| 35 |
+
Na 19.71115685 6.87139225 19.03960609
|
| 36 |
+
Na 6.07710505 5.03952408 9.64957905
|
| 37 |
+
Na 24.68249130 13.73757458 28.49382591
|
| 38 |
+
Na 2.14023328 14.99764538 5.88630581
|
| 39 |
+
Na 11.41696835 27.08037567 18.95705605
|
| 40 |
+
Na 20.95136642 11.99289417 11.20435143
|
| 41 |
+
Na 11.13792419 28.44883156 7.13889265
|
| 42 |
+
Na 1.11562681 14.05149364 29.28558922
|
| 43 |
+
Na 13.43765259 5.44447374 11.23597240
|
| 44 |
+
Na 16.89250183 22.09500694 16.23816299
|
| 45 |
+
Na 3.72208738 7.86820459 7.08057451
|
| 46 |
+
Na 10.15800476 8.36530495 27.78072929
|
| 47 |
+
Na 14.21678925 9.44774055 19.23627281
|
| 48 |
+
Na 25.81768227 9.48455524 15.40590954
|
| 49 |
+
O 14.78101730 22.54219818 28.74419212
|
| 50 |
+
S 14.88603878 21.08826828 28.65499496
|
| 51 |
+
O 13.72410393 20.32147026 29.17987633
|
| 52 |
+
O 15.38225651 20.56658936 27.37194252
|
| 53 |
+
C 16.31934547 20.83434486 29.93954849
|
| 54 |
+
F 16.63112450 19.50660324 29.98172569
|
| 55 |
+
F 17.41192055 21.49215889 29.57914543
|
| 56 |
+
F 15.98390675 21.26177025 31.14945984
|
| 57 |
+
O 11.55727386 13.32424450 6.85741997
|
| 58 |
+
S 12.55639076 12.25421333 6.74835968
|
| 59 |
+
O 12.07030106 10.89597702 6.42280436
|
| 60 |
+
O 13.64572144 12.71128368 5.86082077
|
| 61 |
+
C 13.36560059 12.18928242 8.43317890
|
| 62 |
+
F 14.46750641 11.40257549 8.24620152
|
| 63 |
+
F 13.72288513 13.33759308 8.90478802
|
| 64 |
+
F 12.60758877 11.51578045 9.32995129
|
| 65 |
+
O 15.66804123 27.05698967 19.08943939
|
| 66 |
+
S 15.37345409 26.92920876 17.61684799
|
| 67 |
+
O 14.62137794 25.71078491 17.28433800
|
| 68 |
+
O 14.88866711 28.15815163 17.00590324
|
| 69 |
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C 17.07443047 26.58857918 16.89717674
|
| 70 |
+
F 16.90762329 26.52144241 15.55890560
|
| 71 |
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F 17.95462418 27.54202652 17.24783516
|
| 72 |
+
F 17.68041229 25.42678833 17.25984764
|
| 73 |
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O 8.74649334 14.83071423 21.88966560
|
| 74 |
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S 8.57366180 16.20903778 21.36838150
|
| 75 |
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O 9.23177624 16.31388664 20.06120110
|
| 76 |
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O 7.21349049 16.75621033 21.46177101
|
| 77 |
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C 9.53686428 17.34111786 22.53621674
|
| 78 |
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F 9.30085850 18.60893250 22.02586365
|
| 79 |
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F 9.09718704 17.25518227 23.83446884
|
| 80 |
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F 10.86794662 17.07020950 22.51877975
|
| 81 |
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O 9.87737560 3.53221846 5.32237864
|
| 82 |
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S 8.56592751 2.90593958 5.59059477
|
| 83 |
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O 7.31518650 3.61080456 5.23311377
|
| 84 |
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O 8.51549149 1.44929540 5.37456226
|
| 85 |
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C 8.67867947 3.19294620 7.49451590
|
| 86 |
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F 7.53710413 2.88949370 8.16200447
|
| 87 |
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F 9.72422600 2.48979306 8.01338291
|
| 88 |
+
F 8.88113022 4.50150681 7.72819424
|
| 89 |
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O 14.08361721 17.34543419 10.61597538
|
| 90 |
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S 14.00044441 15.96278954 11.14479542
|
| 91 |
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O 12.58940697 15.54519176 11.35628700
|
| 92 |
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O 14.91181469 14.96879578 10.60135937
|
| 93 |
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C 14.75910664 16.11157417 12.81309223
|
| 94 |
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F 14.74508953 14.90501308 13.42370129
|
| 95 |
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F 16.05414200 16.46328545 12.68111420
|
| 96 |
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F 14.20485401 17.00001335 13.66547108
|
| 97 |
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O 10.42466545 9.40419483 22.85803223
|
| 98 |
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S 9.44117355 8.55657959 22.16808128
|
| 99 |
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O 8.82924271 7.53731441 22.99110794
|
| 100 |
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O 8.48623276 9.26488495 21.27962303
|
| 101 |
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C 10.53681278 7.69976807 20.85397148
|
| 102 |
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F 9.80169868 6.87916851 20.07529068
|
| 103 |
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F 11.03506279 8.71722984 19.97001076
|
| 104 |
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F 11.56699181 7.08230686 21.45496368
|
| 105 |
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O 10.77480602 6.06339455 12.22819328
|
| 106 |
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S 9.41700554 5.83865929 11.68282127
|
| 107 |
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O 9.05390167 6.81009722 10.61259651
|
| 108 |
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O 9.20714664 4.40767622 11.35072231
|
| 109 |
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C 8.28970718 6.25298214 13.28197289
|
| 110 |
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F 7.00601864 5.93925190 13.08551884
|
| 111 |
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F 8.77861881 5.47457981 14.28171539
|
| 112 |
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F 8.48111248 7.53257132 13.54554176
|
| 113 |
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O 17.18510628 9.97656727 20.52569962
|
| 114 |
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S 17.99772072 10.18082714 19.31245422
|
| 115 |
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O 18.18937302 9.00569344 18.44704247
|
| 116 |
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O 17.49894905 11.38902187 18.58072281
|
| 117 |
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C 19.69624710 10.63426399 19.76266098
|
| 118 |
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F 20.39963531 11.07564259 18.71923065
|
| 119 |
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F 19.66741753 11.59261131 20.77966690
|
| 120 |
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F 20.30992317 9.50954056 20.26049232
|
| 121 |
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O 6.95624971 13.44464684 9.46819878
|
| 122 |
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S 6.65873098 14.90192223 9.57617474
|
| 123 |
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O 7.27971506 15.69019699 8.47991657
|
| 124 |
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O 5.25304604 15.22616482 9.87368584
|
| 125 |
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C 7.73641396 15.32738209 11.07102013
|
| 126 |
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F 7.68248177 16.65064621 11.43529892
|
| 127 |
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F 7.39199972 14.50979519 12.13049889
|
| 128 |
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F 9.07761860 15.06079769 10.73502350
|
| 129 |
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O 20.64690590 6.65723228 16.47910118
|
| 130 |
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S 19.49964714 6.18173218 15.55696487
|
| 131 |
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O 18.98674774 4.87720203 15.90765953
|
| 132 |
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O 18.54376411 7.27297783 15.20162964
|
| 133 |
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C 20.40741920 5.69269896 13.97444057
|
| 134 |
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F 19.66411591 5.07350826 13.06631279
|
| 135 |
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F 20.81893730 6.89608574 13.51552105
|
| 136 |
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F 21.45567703 4.90996122 14.25309658
|
| 137 |
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O 9.60514069 22.66017532 26.58977509
|
| 138 |
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S 9.62111187 21.16522598 26.54207611
|
| 139 |
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O 10.85065174 20.49069214 27.11803627
|
| 140 |
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O 8.40617561 20.44152069 26.77345467
|
| 141 |
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C 9.86124706 20.85362434 24.71839905
|
| 142 |
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F 10.00965595 19.52075386 24.55257416
|
| 143 |
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F 8.79918003 21.28971291 24.04411697
|
| 144 |
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F 10.97839546 21.49358940 24.32237244
|
| 145 |
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O 12.95567894 25.60405540 9.66701603
|
| 146 |
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S 13.06104565 24.14351082 9.84717274
|
| 147 |
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O 13.20621204 23.78337097 11.27153778
|
| 148 |
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O 12.19482327 23.33806229 8.98089027
|
| 149 |
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C 14.72179508 23.70011139 9.13836479
|
| 150 |
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F 14.85173702 22.34448433 9.07993221
|
| 151 |
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F 14.88191891 24.22910500 7.90463495
|
| 152 |
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F 15.72733593 24.17208862 9.92563057
|
| 153 |
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O 19.30824852 15.91408062 13.68572998
|
| 154 |
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S 19.53030205 17.31585121 14.04406452
|
| 155 |
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O 20.57022667 18.05434799 13.32475758
|
| 156 |
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O 18.24147034 18.06154442 14.16376114
|
| 157 |
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C 20.34939957 17.23867035 15.80120754
|
| 158 |
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F 20.82192421 18.47223473 16.08528519
|
| 159 |
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F 19.45437622 16.84249878 16.78033447
|
| 160 |
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F 21.39339447 16.43190765 15.69698715
|
| 161 |
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O 23.91810608 16.34119225 7.15761232
|
| 162 |
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S 22.76301003 15.56600666 7.61872625
|
| 163 |
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O 21.53062439 16.34849358 7.69712019
|
| 164 |
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O 22.67619896 14.19888687 7.03298569
|
| 165 |
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C 23.30244255 15.31655788 9.44305515
|
| 166 |
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F 22.55855942 14.41645145 10.14104080
|
| 167 |
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F 24.54897118 14.84606743 9.33632183
|
| 168 |
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F 23.35128212 16.51094437 10.15977001
|
| 169 |
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O 5.89657211 9.09226704 23.64788818
|
| 170 |
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S 6.53013849 10.12290668 24.50458145
|
| 171 |
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O 7.95365381 10.20283318 24.30371857
|
| 172 |
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O 5.81211853 11.35601234 24.72797012
|
| 173 |
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C 6.47629070 9.28622627 26.20107651
|
| 174 |
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F 5.21945286 9.17311287 26.64566612
|
| 175 |
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F 7.10530901 8.07495594 26.12424088
|
| 176 |
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F 7.17059088 9.94218254 27.12914085
|
| 177 |
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O 1.05612004 11.97285652 9.30542183
|
| 178 |
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S 1.72041869 10.80387306 9.89117813
|
| 179 |
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O 0.77170146 9.70640373 10.21968460
|
| 180 |
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O 2.92757821 10.32238007 9.24112415
|
| 181 |
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C 2.38700199 11.63467407 11.55391312
|
| 182 |
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F 3.30404234 10.77855110 12.14325142
|
| 183 |
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F 3.06121421 12.77202225 11.16330338
|
| 184 |
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F 1.51089525 11.99945068 12.51818085
|
| 185 |
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O 18.30255890 14.23729229 23.05739403
|
| 186 |
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S 18.11958313 15.65004826 22.72352028
|
| 187 |
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O 19.35429001 16.33761597 22.31151581
|
| 188 |
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O 16.90260887 16.07046890 22.03836823
|
| 189 |
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C 17.80138206 16.44813538 24.42004585
|
| 190 |
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F 17.42770386 17.71844101 24.14748192
|
| 191 |
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F 16.70164490 15.83148384 25.16462517
|
| 192 |
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F 18.84929657 16.50122643 25.21303368
|
| 193 |
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O -1.17924690 6.13129234 17.54449272
|
| 194 |
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S -0.55446887 7.46408558 17.80001640
|
| 195 |
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O -0.63152707 8.36397648 16.60917282
|
| 196 |
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O -0.88217366 8.03783226 19.09752464
|
| 197 |
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C 1.32427943 7.08169413 17.89983749
|
| 198 |
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F 2.00060630 8.24101257 17.84608269
|
| 199 |
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F 1.67477953 6.43165779 19.01208115
|
| 200 |
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F 1.64947367 6.34058523 16.74689865
|
| 201 |
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O 13.29292870 12.04998779 15.00883198
|
| 202 |
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S 14.20269108 12.02197742 16.19427872
|
| 203 |
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O 14.54237366 10.61037064 16.61141586
|
| 204 |
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O 15.38910389 12.92526817 16.20292664
|
| 205 |
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C 13.19848156 12.73394299 17.73706818
|
| 206 |
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F 13.92567825 13.15353107 18.76797867
|
| 207 |
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F 12.55093193 13.90329361 17.26494980
|
| 208 |
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F 12.25253201 11.88682842 18.12344933
|
| 209 |
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O 14.11323452 24.68066597 20.96391106
|
| 210 |
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S 13.37340927 23.69303894 21.80856133
|
| 211 |
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O 11.97146130 23.89775658 22.07283974
|
| 212 |
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O 13.68938828 22.26568604 21.51354408
|
| 213 |
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C 14.06031704 23.86827087 23.61698914
|
| 214 |
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F 13.38332462 23.05243492 24.41730309
|
| 215 |
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F 15.37742233 23.43620872 23.64321709
|
| 216 |
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F 14.05201054 25.17696571 24.05985260
|
| 217 |
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O 8.59114838 2.18684888 17.59001541
|
| 218 |
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S 9.54755020 3.19819379 17.96120644
|
| 219 |
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O 10.92141819 2.73547626 17.78843498
|
| 220 |
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O 9.11031818 4.53836012 17.51610756
|
| 221 |
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C 9.34549046 3.28690362 19.88478279
|
| 222 |
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F 10.10699940 4.19766235 20.51570892
|
| 223 |
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F 8.06158638 3.63304996 20.21805191
|
| 224 |
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F 9.62961197 2.08980370 20.38245392
|
| 225 |
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O 10.30136013 16.22857666 3.60358095
|
| 226 |
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S 10.17675114 15.41201782 2.35282493
|
| 227 |
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O 10.05442715 13.98079491 2.72622514
|
| 228 |
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O 9.29620075 16.04566002 1.30578482
|
| 229 |
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C 11.79972363 15.50447750 1.42215633
|
| 230 |
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F 11.65557289 14.75447464 0.24546942
|
| 231 |
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F 12.16224670 16.80482101 1.16257131
|
| 232 |
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F 12.76451874 14.86800957 2.10147834
|
| 233 |
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O 12.23698711 11.02759266 -1.31834781
|
| 234 |
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S 13.57363415 11.03079891 -0.68507349
|
| 235 |
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O 14.45058060 9.92457867 -1.14350367
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| 236 |
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O 14.31917572 12.31744766 -0.62199658
|
| 237 |
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C 13.07970905 10.92129135 1.24075246
|
| 238 |
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F 14.15258503 11.12914371 2.05990386
|
| 239 |
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F 12.17824841 11.87663937 1.46634769
|
| 240 |
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F 12.57669926 9.69838905 1.49614394
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| 241 |
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O 10.76076794 25.33833504 15.28361034
|
| 242 |
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S 9.35211277 24.80645180 15.38197231
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| 243 |
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O 9.30078316 23.58465767 16.27140999
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| 244 |
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O 8.45408535 25.88778687 15.77295017
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| 245 |
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C 8.99257851 24.22556686 13.59372711
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| 246 |
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F 7.65741920 24.14172745 13.41092205
|
| 247 |
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F 9.43359852 25.13358498 12.70799828
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| 248 |
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F 9.58560562 23.06312752 13.34987068
|
| 249 |
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O 3.25277162 13.18258858 26.23471832
|
| 250 |
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S 4.02585173 13.80229950 27.32682991
|
| 251 |
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O 5.41628265 14.07536793 26.84351921
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| 252 |
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O 3.40305495 14.90185070 28.19894218
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| 253 |
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C 4.39667940 12.36155319 28.57856941
|
| 254 |
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F 5.11989212 12.85531139 29.61576653
|
| 255 |
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F 3.21009636 11.94044304 29.06206894
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| 256 |
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F 5.00053453 11.31533623 27.99141121
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| 257 |
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O 20.42479324 16.68164253 30.11844444
|
| 258 |
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S 21.62979317 15.83314610 29.85863304
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| 259 |
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O 21.43778610 14.41111851 30.23690224
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| 260 |
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O 22.27690506 16.01581573 28.57502365
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| 261 |
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C 22.94123077 16.28487396 31.15834808
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| 262 |
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F 23.97084618 15.41110992 31.23037148
|
| 263 |
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F 23.39888573 17.52194405 30.94102859
|
| 264 |
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F 22.40842247 16.31531906 32.40740585
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| 265 |
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O 12.35969067 2.05329227 10.39176369
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| 266 |
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S 12.96153164 1.76894855 11.68844700
|
| 267 |
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O 13.33215809 2.93166637 12.53281307
|
| 268 |
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O 12.30359459 0.65313464 12.37798309
|
| 269 |
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C 14.65795708 1.07837546 11.23057747
|
| 270 |
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F 15.36143684 0.92889202 12.39903927
|
| 271 |
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F 14.61741066 -0.07288750 10.53430939
|
| 272 |
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F 15.24264336 2.04147243 10.52424908
|
| 273 |
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O 18.92962837 20.77504349 19.28756142
|
| 274 |
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S 18.26943016 21.84482574 20.05643463
|
| 275 |
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O 18.43242836 23.17731857 19.44136238
|
| 276 |
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O 16.92241859 21.62163353 20.55997086
|
| 277 |
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C 19.35785484 21.78372192 21.66486740
|
| 278 |
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F 19.03290558 22.91104889 22.36419296
|
| 279 |
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F 19.06534386 20.75350189 22.52209091
|
| 280 |
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F 20.66124725 21.72440147 21.40558815
|
| 281 |
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O 15.97753048 17.49595451 16.42690849
|
| 282 |
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S 14.79947567 17.68440247 17.28122902
|
| 283 |
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O 14.03927612 18.98922348 17.03972054
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| 284 |
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O 13.96043777 16.49951172 17.47906876
|
| 285 |
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C 15.50677490 17.84412956 19.00960922
|
| 286 |
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F 14.48122406 17.84600830 19.90585327
|
| 287 |
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F 16.23082733 16.72968674 19.23716545
|
| 288 |
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F 16.29973602 18.97054863 19.25383568
|
| 289 |
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O 17.33268356 14.62189579 6.06714344
|
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NVT_OrbMolV2/NaPF6_DME_1M_FEC5wt.xyz
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