#MD System 2.0

@Title 2 stacked layers

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	FFAtomType	string	{{}}
	FFCharge	double	0.0
	Fractional	double	{{0.0 0.0 0.0}}
	Freeze	int	0
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
11 {} Na+ 1.0 {0.0269239 0.0298287 0.0284016} 0 Na1 1 0.0 1
11 {} Na+ 1.0 {0.0839776 0.0839184 0.230728} 0 Na2 2 0.0 1
11 {} Na+ 1.0 {0.0287684 0.0277826 0.0884956} 0 Na3 3 0.0 1
11 {} Na+ 1.0 {0.0838915 0.0838029 0.173682} 0 Na4 4 0.0 1
11 {} Na+ 1.0 {0.028574 0.0281318 0.145643} 7 Na5 5 0.0 1
11 {} Na+ 1.0 {0.0841295 0.0836874 0.117387} 7 Na6 6 0.0 1
11 {} Na+ 1.0 {0.0279098 0.0277257 0.201754} 0 Na7 7 0.0 1
11 {} Na+ 1.0 {0.0838038 0.0830249 0.0596759} 0 Na8 8 0.0 1
11 {} Na+ 1.0 {0.0305566 0.0257696 0.257737} 0 Na9 9 0.0 1
11 {} Na+ 1.0 {0.0804534 0.0856817 0.99845} 0 Na10 10 0.0 1
17 {} Cl -1.0 {0.0289732 0.0292456 0.000480239} 0 Cl1 11 0.0 1
17 {} Cl -1.0 {0.0830808 0.0793484 0.259206} 0 Cl2 12 0.0 1
17 {} Cl -1.0 {0.0291257 0.0278377 0.0607998} 0 Cl3 13 0.0 1
17 {} Cl -1.0 {0.0831117 0.0824865 0.202914} 0 Cl4 14 0.0 1
17 {} Cl -1.0 {0.028574 0.0281318 0.117387} 7 Cl5 15 0.0 1
17 {} Cl -1.0 {0.0841295 0.0836874 0.145643} 7 Cl6 16 0.0 1
17 {} Cl -1.0 {0.0281482 0.027633 0.17422} 0 Cl7 17 0.0 1
17 {} Cl -1.0 {0.0843329 0.0838055 0.0891174} 0 Cl8 18 0.0 1
17 {} Cl -1.0 {0.0274469 0.0255957 0.231178} 0 Cl9 19 0.0 1
17 {} Cl -1.0 {0.0850775 0.0834007 0.0318335} 0 Cl10 20 0.0 1
11 {} Na+ 1.0 {0.0284447 0.136356 0.0312194} 0 Na11 21 0.0 1
11 {} Na+ 1.0 {0.0827247 0.19455 0.231178} 0 Na12 22 0.0 1
11 {} Na+ 1.0 {0.0287502 0.138968 0.0884726} 0 Na13 23 0.0 1
11 {} Na+ 1.0 {0.0838541 0.194975 0.173898} 0 Na14 24 0.0 1
11 {} Na+ 1.0 {0.028574 0.139243 0.145643} 7 Na15 25 0.0 1
11 {} Na+ 1.0 {0.0841295 0.194799 0.117387} 7 Na16 26 0.0 1
11 {} Na+ 1.0 {0.0279672 0.139207 0.202367} 0 Na17 27 0.0 1
11 {} Na+ 1.0 {0.0843612 0.194462 0.059941} 0 Na18 28 0.0 1
11 {} Na+ 1.0 {0.0274274 0.138324 0.260445} 0 Na19 29 0.0 1
11 {} Na+ 1.0 {0.0869288 0.197052 0.00381235} 0 Na20 30 0.0 1
17 {} Cl -1.0 {0.0361945 0.144047 0.00455336} 0 Cl11 31 0.0 1
17 {} Cl -1.0 {0.0808923 0.193486 0.259634} 0 Cl12 32 0.0 1
17 {} Cl -1.0 {0.0289309 0.139672 0.0605461} 0 Cl13 33 0.0 1
17 {} Cl -1.0 {0.0831914 0.193586 0.203029} 0 Cl14 34 0.0 1
17 {} Cl -1.0 {0.028574 0.139243 0.117387} 7 Cl15 35 0.0 1
17 {} Cl -1.0 {0.0841295 0.194799 0.145643} 7 Cl16 36 0.0 1
17 {} Cl -1.0 {0.0282306 0.138712 0.174429} 0 Cl17 37 0.0 1
17 {} Cl -1.0 {0.0842421 0.195077 0.0890491} 0 Cl18 38 0.0 1
17 {} Cl -1.0 {0.0259351 0.135329 0.232204} 0 Cl19 39 0.0 1
17 {} Cl -1.0 {0.0855768 0.196625 0.0320142} 0 Cl20 40 0.0 1
11 {} Na+ 1.0 {0.0281199 0.2485 0.0308204} 0 Na21 41 0.0 1
11 {} Na+ 1.0 {0.0826443 0.305875 0.231502} 0 Na22 42 0.0 1
11 {} Na+ 1.0 {0.0286195 0.249986 0.0884055} 0 Na23 43 0.0 1
11 {} Na+ 1.0 {0.0838031 0.305977 0.174038} 0 Na24 44 0.0 1
11 {} Na+ 1.0 {0.028574 0.250354 0.145643} 7 Na25 45 0.0 1
11 {} Na+ 1.0 {0.0841295 0.30591 0.117387} 7 Na26 46 0.0 1
11 {} Na+ 1.0 {0.0276121 0.250138 0.202848} 0 Na27 47 0.0 1
11 {} Na+ 1.0 {0.084205 0.305367 0.0598148} 0 Na28 48 0.0 1
11 {} Na+ 1.0 {0.0265653 0.249478 0.259708} 0 Na29 49 0.0 1
11 {} Na+ 1.0 {0.084192 0.305992 0.00289753} 0 Na30 50 0.0 1
17 {} Cl -1.0 {0.0284285 0.250498 0.00049898} 0 Cl21 51 0.0 1
17 {} Cl -1.0 {0.0835685 0.304411 0.26055} 0 Cl22 52 0.0 1
17 {} Cl -1.0 {0.0282964 0.250499 0.0601534} 0 Cl23 53 0.0 1
17 {} Cl -1.0 {0.0835667 0.305316 0.202981} 0 Cl24 54 0.0 1
17 {} Cl -1.0 {0.028574 0.250354 0.117387} 7 Cl25 55 0.0 1
17 {} Cl -1.0 {0.0841295 0.30591 0.145643} 7 Cl26 56 0.0 1
17 {} Cl -1.0 {0.0282341 0.249744 0.174551} 0 Cl27 57 0.0 1
17 {} Cl -1.0 {0.0840671 0.306065 0.0889157} 0 Cl28 58 0.0 1
17 {} Cl -1.0 {0.0272486 0.248563 0.231515} 0 Cl29 59 0.0 1
17 {} Cl -1.0 {0.0835166 0.305889 0.0313927} 0 Cl30 60 0.0 1
11 {} Na+ 1.0 {0.0287654 0.361 0.0315056} 0 Na31 61 0.0 1
11 {} Na+ 1.0 {0.0834425 0.416339 0.231806} 0 Na32 62 0.0 1
11 {} Na+ 1.0 {0.0286756 0.361254 0.0884673} 0 Na33 63 0.0 1
11 {} Na+ 1.0 {0.0840371 0.416888 0.174085} 0 Na34 64 0.0 1
11 {} Na+ 1.0 {0.028574 0.361465 0.145643} 7 Na35 65 0.0 1
11 {} Na+ 1.0 {0.0841295 0.417021 0.117387} 7 Na36 66 0.0 1
11 {} Na+ 1.0 {0.0282782 0.361331 0.202905} 0 Na37 67 0.0 1
11 {} Na+ 1.0 {0.0842756 0.417016 0.0599207} 0 Na38 68 0.0 1
11 {} Na+ 1.0 {0.0274813 0.35984 0.262452} 0 Na39 69 0.0 1
11 {} Na+ 1.0 {0.0843732 0.416249 0.00287379} 0 Na40 70 0.0 1
17 {} Cl -1.0 {0.0278086 0.361945 0.00321521} 0 Cl31 71 0.0 1
17 {} Cl -1.0 {0.0865333 0.415275 0.26041} 0 Cl32 72 0.0 1
17 {} Cl -1.0 {0.0285402 0.36162 0.0601076} 0 Cl33 73 0.0 1
17 {} Cl -1.0 {0.0840888 0.416594 0.203046} 0 Cl34 74 0.0 1
17 {} Cl -1.0 {0.028574 0.361465 0.117387} 7 Cl35 75 0.0 1
17 {} Cl -1.0 {0.0841295 0.417021 0.145643} 7 Cl36 76 0.0 1
17 {} Cl -1.0 {0.0284835 0.36121 0.174476} 0 Cl37 77 0.0 1
17 {} Cl -1.0 {0.0841135 0.41711 0.0888683} 0 Cl38 78 0.0 1
17 {} Cl -1.0 {0.0285845 0.360664 0.231678} 0 Cl39 79 0.0 1
17 {} Cl -1.0 {0.0836885 0.418037 0.031229} 0 Cl40 80 0.0 1
11 {} Na+ 1.0 {0.028688 0.473024 0.0315424} 0 Na41 81 0.0 1
11 {} Na+ 1.0 {0.0851305 0.527701 0.231878} 0 Na42 82 0.0 1
11 {} Na+ 1.0 {0.0286317 0.472676 0.0885112} 0 Na43 83 0.0 1
11 {} Na+ 1.0 {0.0841898 0.52766 0.174043} 0 Na44 84 0.0 1
11 {} Na+ 1.0 {0.028574 0.472576 0.145643} 7 Na45 85 0.0 1
11 {} Na+ 1.0 {0.0841295 0.528132 0.117387} 7 Na46 86 0.0 1
11 {} Na+ 1.0 {0.0288978 0.472139 0.203} 0 Na47 87 0.0 1
11 {} Na+ 1.0 {0.0840428 0.52834 0.0599241} 0 Na48 88 0.0 1
11 {} Na+ 1.0 {0.0313409 0.470371 0.262105} 0 Na49 89 0.0 1
11 {} Na+ 1.0 {0.0861237 0.527782 0.00346758} 0 Na50 90 0.0 1
17 {} Cl -1.0 {0.0287385 0.473998 0.000951442} 0 Cl41 91 0.0 1
17 {} Cl -1.0 {0.0844268 0.527413 0.260564} 0 Cl42 92 0.0 1
17 {} Cl -1.0 {0.0287476 0.472646 0.0601215} 0 Cl43 93 0.0 1
17 {} Cl -1.0 {0.0842652 0.527659 0.202921} 0 Cl44 94 0.0 1
17 {} Cl -1.0 {0.028574 0.472576 0.117387} 7 Cl45 95 0.0 1
17 {} Cl -1.0 {0.0841295 0.528132 0.145643} 7 Cl46 96 0.0 1
17 {} Cl -1.0 {0.0286386 0.47243 0.174472} 0 Cl47 97 0.0 1
17 {} Cl -1.0 {0.084192 0.527987 0.0889275} 0 Cl48 98 0.0 1
17 {} Cl -1.0 {0.029214 0.472375 0.231924} 0 Cl49 99 0.0 1
17 {} Cl -1.0 {0.0845541 0.528372 0.030987} 0 Cl50 100 0.0 1
11 {} Na+ 1.0 {0.0270183 0.585458 0.0308815} 0 Na51 101 0.0 1
11 {} Na+ 1.0 {0.0851191 0.636853 0.231529} 0 Na52 102 0.0 1
11 {} Na+ 1.0 {0.0286541 0.583884 0.0885212} 0 Na53 103 0.0 1
11 {} Na+ 1.0 {0.0841795 0.638662 0.173954} 0 Na54 104 0.0 1
11 {} Na+ 1.0 {0.028574 0.583687 0.145643} 7 Na55 105 0.0 1
11 {} Na+ 1.0 {0.0841295 0.639243 0.117387} 7 Na56 106 0.0 1
11 {} Na+ 1.0 {0.0289527 0.582711 0.202726} 0 Na57 107 0.0 1
11 {} Na+ 1.0 {0.0835813 0.639575 0.0598129} 0 Na58 108 0.0 1
11 {} Na+ 1.0 {0.0305616 0.582796 0.259224} 0 Na59 109 0.0 1
11 {} Na+ 1.0 {0.0818655 0.64001 0.0026367} 0 Na60 110 0.0 1
17 {} Cl -1.0 {0.0301527 0.579437 0.999855} 0 Cl51 111 0.0 1
17 {} Cl -1.0 {0.0831277 0.639359 0.260099} 0 Cl52 112 0.0 1
17 {} Cl -1.0 {0.0289862 0.58328 0.0602875} 0 Cl53 113 0.0 1
17 {} Cl -1.0 {0.0842011 0.63925 0.202902} 0 Cl54 114 0.0 1
17 {} Cl -1.0 {0.028574 0.583687 0.117387} 7 Cl55 115 0.0 1
17 {} Cl -1.0 {0.0841295 0.639243 0.145643} 7 Cl56 116 0.0 1
17 {} Cl -1.0 {0.0286445 0.583628 0.174446} 0 Cl57 117 0.0 1
17 {} Cl -1.0 {0.0841398 0.639094 0.0889943} 0 Cl58 118 0.0 1
17 {} Cl -1.0 {0.0286606 0.583261 0.231274} 0 Cl59 119 0.0 1
17 {} Cl -1.0 {0.0844579 0.637172 0.0311251} 0 Cl60 120 0.0 1
11 {} Na+ 1.0 {0.0263215 0.695363 0.0310094} 0 Na61 121 0.0 1
11 {} Na+ 1.0 {0.0839029 0.7485 0.230599} 0 Na62 122 0.0 1
11 {} Na+ 1.0 {0.0285856 0.695227 0.088499} 0 Na63 123 0.0 1
11 {} Na+ 1.0 {0.0840733 0.749694 0.173811} 0 Na64 124 0.0 1
11 {} Na+ 1.0 {0.028574 0.694799 0.145643} 7 Na65 125 0.0 1
11 {} Na+ 1.0 {0.0841295 0.750354 0.117387} 7 Na66 126 0.0 1
11 {} Na+ 1.0 {0.0285332 0.693543 0.202539} 0 Na67 127 0.0 1
11 {} Na+ 1.0 {0.083929 0.750573 0.0598695} 0 Na68 128 0.0 1
11 {} Na+ 1.0 {0.0273648 0.691884 0.259517} 0 Na69 129 0.0 1
11 {} Na+ 1.0 {0.0826017 0.746765 0.00122722} 0 Na70 130 0.0 1
17 {} Cl -1.0 {0.0278506 0.692877 0.00370302} 0 Cl61 131 0.0 1
17 {} Cl -1.0 {0.0822557 0.749335 0.263336} 0 Cl62 132 0.0 1
17 {} Cl -1.0 {0.0288241 0.694824 0.060437} 0 Cl63 133 0.0 1
17 {} Cl -1.0 {0.0841545 0.750372 0.202833} 0 Cl64 134 0.0 1
17 {} Cl -1.0 {0.028574 0.694799 0.117387} 7 Cl65 135 0.0 1
17 {} Cl -1.0 {0.0841295 0.750354 0.145643} 7 Cl66 136 0.0 1
17 {} Cl -1.0 {0.0285526 0.694809 0.174424} 0 Cl67 137 0.0 1
17 {} Cl -1.0 {0.084238 0.750336 0.0890428} 0 Cl68 138 0.0 1
17 {} Cl -1.0 {0.0288854 0.694941 0.231515} 0 Cl69 139 0.0 1
17 {} Cl -1.0 {0.0841137 0.74955 0.0316746} 0 Cl70 140 0.0 1
11 {} Na+ 1.0 {0.0284074 0.804994 0.0311248} 0 Na71 141 0.0 1
11 {} Na+ 1.0 {0.0840521 0.859384 0.230613} 0 Na72 142 0.0 1
11 {} Na+ 1.0 {0.0285533 0.806327 0.0883536} 0 Na73 143 0.0 1
11 {} Na+ 1.0 {0.0840255 0.86087 0.173617} 0 Na74 144 0.0 1
11 {} Na+ 1.0 {0.028574 0.80591 0.145643} 7 Na75 145 0.0 1
11 {} Na+ 1.0 {0.0841295 0.861465 0.117387} 7 Na76 146 0.0 1
11 {} Na+ 1.0 {0.0281358 0.804697 0.202264} 0 Na77 147 0.0 1
11 {} Na+ 1.0 {0.0841627 0.86192 0.0596561} 0 Na78 148 0.0 1
11 {} Na+ 1.0 {0.0278615 0.802091 0.259145} 0 Na79 149 0.0 1
11 {} Na+ 1.0 {0.0859284 0.859723 0.00360325} 0 Na80 150 0.0 1
17 {} Cl -1.0 {0.0289002 0.806689 0.00313573} 0 Cl71 151 0.0 1
17 {} Cl -1.0 {0.0828016 0.859716 0.260191} 0 Cl72 152 0.0 1
17 {} Cl -1.0 {0.0288503 0.80598 0.0602815} 0 Cl73 153 0.0 1
17 {} Cl -1.0 {0.084186 0.861142 0.202924} 0 Cl74 154 0.0 1
17 {} Cl -1.0 {0.028574 0.80591 0.117387} 7 Cl75 155 0.0 1
17 {} Cl -1.0 {0.0841295 0.861465 0.145643} 7 Cl76 156 0.0 1
17 {} Cl -1.0 {0.0284563 0.805871 0.174417} 0 Cl77 157 0.0 1
17 {} Cl -1.0 {0.0842543 0.861504 0.0889807} 0 Cl78 158 0.0 1
17 {} Cl -1.0 {0.0285791 0.805086 0.231571} 0 Cl79 159 0.0 1
17 {} Cl -1.0 {0.085039 0.861388 0.0314952} 0 Cl80 160 0.0 1
11 {} Na+ 1.0 {0.0284398 0.918034 0.030512} 0 Na81 161 0.0 1
11 {} Na+ 1.0 {0.0834214 0.970896 0.22867} 0 Na82 162 0.0 1
11 {} Na+ 1.0 {0.0286031 0.917361 0.0881894} 0 Na83 163 0.0 1
11 {} Na+ 1.0 {0.0840535 0.972322 0.173447} 0 Na84 164 0.0 1
11 {} Na+ 1.0 {0.028574 0.917021 0.145643} 7 Na85 165 0.0 1
11 {} Na+ 1.0 {0.0841295 0.972576 0.117387} 7 Na86 166 0.0 1
11 {} Na+ 1.0 {0.0278748 0.915681 0.201776} 0 Na87 167 0.0 1
11 {} Na+ 1.0 {0.083687 0.973109 0.0590874} 0 Na88 168 0.0 1
11 {} Na+ 1.0 {0.0259104 0.909046 0.258084} 0 Na89 169 0.0 1
11 {} Na+ 1.0 {0.0842348 0.972579 0.000360584} 0 Na90 170 0.0 1
17 {} Cl -1.0 {0.0308829 0.912666 0.0020648} 0 Cl81 171 0.0 1
17 {} Cl -1.0 {0.0758398 0.965802 0.268217} 0 Cl82 172 0.0 1
17 {} Cl -1.0 {0.0289046 0.917071 0.0600714} 0 Cl83 173 0.0 1
17 {} Cl -1.0 {0.0837355 0.97153 0.202021} 0 Cl84 174 0.0 1
17 {} Cl -1.0 {0.028574 0.917021 0.117387} 7 Cl85 175 0.0 1
17 {} Cl -1.0 {0.0841295 0.972576 0.145643} 7 Cl86 176 0.0 1
17 {} Cl -1.0 {0.0282197 0.916508 0.174243} 0 Cl87 177 0.0 1
17 {} Cl -1.0 {0.0843793 0.972494 0.0890999} 0 Cl88 178 0.0 1
17 {} Cl -1.0 {0.0290921 0.916075 0.231221} 0 Cl89 179 0.0 1
17 {} Cl -1.0 {0.0842842 0.972311 0.0304881} 0 Cl90 180 0.0 1
11 {} Na+ 1.0 {0.138395 0.0282969 0.0306363} 0 Na91 181 0.0 1
11 {} Na+ 1.0 {0.195748 0.0842254 0.231925} 0 Na92 182 0.0 1
11 {} Na+ 1.0 {0.139753 0.0279649 0.0882123} 0 Na93 183 0.0 1
11 {} Na+ 1.0 {0.195029 0.0840982 0.173766} 0 Na94 184 0.0 1
11 {} Na+ 1.0 {0.139685 0.0281318 0.145643} 7 Na95 185 0.0 1
11 {} Na+ 1.0 {0.195241 0.0836874 0.117387} 7 Na96 186 0.0 1
11 {} Na+ 1.0 {0.139594 0.028322 0.202239} 0 Na97 187 0.0 1
11 {} Na+ 1.0 {0.195421 0.0835677 0.0595767} 0 Na98 188 0.0 1
11 {} Na+ 1.0 {0.140634 0.0293379 0.259404} 0 Na99 189 0.0 1
11 {} Na+ 1.0 {0.194311 0.0823447 0.00385185} 0 Na100 190 0.0 1
17 {} Cl -1.0 {0.140235 0.0288392 0.00228468} 0 Cl91 191 0.0 1
17 {} Cl -1.0 {0.191267 0.0834081 0.260483} 0 Cl92 192 0.0 1
17 {} Cl -1.0 {0.139996 0.0280247 0.060055} 0 Cl93 193 0.0 1
17 {} Cl -1.0 {0.194531 0.0829558 0.203212} 0 Cl94 194 0.0 1
17 {} Cl -1.0 {0.139685 0.0281318 0.117387} 7 Cl95 195 0.0 1
17 {} Cl -1.0 {0.195241 0.0836874 0.145643} 7 Cl96 196 0.0 1
17 {} Cl -1.0 {0.139775 0.0278209 0.174415} 0 Cl97 197 0.0 1
17 {} Cl -1.0 {0.195281 0.0837217 0.0889823} 0 Cl98 198 0.0 1
17 {} Cl -1.0 {0.136413 0.0251754 0.23179} 0 Cl99 199 0.0 1
17 {} Cl -1.0 {0.195994 0.0848714 0.0313392} 0 Cl100 200 0.0 1
11 {} Na+ 1.0 {0.138753 0.138865 0.0309459} 0 Na101 201 0.0 1
11 {} Na+ 1.0 {0.194321 0.19468 0.230998} 0 Na102 202 0.0 1
11 {} Na+ 1.0 {0.139889 0.138979 0.0883385} 0 Na103 203 0.0 1
11 {} Na+ 1.0 {0.195028 0.195045 0.173911} 0 Na104 204 0.0 1
11 {} Na+ 1.0 {0.139685 0.139243 0.145643} 7 Na105 205 0.0 1
11 {} Na+ 1.0 {0.195241 0.194799 0.117387} 7 Na106 206 0.0 1
11 {} Na+ 1.0 {0.139408 0.13936 0.202554} 0 Na107 207 0.0 1
11 {} Na+ 1.0 {0.19578 0.194584 0.0597393} 0 Na108 208 0.0 1
11 {} Na+ 1.0 {0.136821 0.141733 0.259652} 0 Na109 209 0.0 1
11 {} Na+ 1.0 {0.198285 0.196881 0.0032673} 0 Na110 210 0.0 1
17 {} Cl -1.0 {0.143333 0.141825 0.00162783} 0 Cl101 211 0.0 1
17 {} Cl -1.0 {0.191692 0.196147 0.258617} 0 Cl102 212 0.0 1
17 {} Cl -1.0 {0.139973 0.139453 0.0602343} 0 Cl103 213 0.0 1
17 {} Cl -1.0 {0.194802 0.194514 0.202847} 0 Cl104 214 0.0 1
17 {} Cl -1.0 {0.139685 0.139243 0.117387} 7 Cl105 215 0.0 1
17 {} Cl -1.0 {0.195241 0.194799 0.145643} 7 Cl106 216 0.0 1
17 {} Cl -1.0 {0.139475 0.138784 0.174476} 0 Cl107 217 0.0 1
17 {} Cl -1.0 {0.19536 0.194944 0.0890041} 0 Cl108 218 0.0 1
17 {} Cl -1.0 {0.13807 0.138044 0.231238} 0 Cl109 219 0.0 1
17 {} Cl -1.0 {0.195952 0.194657 0.0313331} 0 Cl110 220 0.0 1
11 {} Na+ 1.0 {0.140955 0.25081 0.0317243} 0 Na111 221 0.0 1
11 {} Na+ 1.0 {0.194442 0.305786 0.231126} 0 Na112 222 0.0 1
11 {} Na+ 1.0 {0.139975 0.250161 0.0884774} 0 Na113 223 0.0 1
11 {} Na+ 1.0 {0.19505 0.306025 0.173983} 0 Na114 224 0.0 1
11 {} Na+ 1.0 {0.139685 0.250354 0.145643} 7 Na115 225 0.0 1
11 {} Na+ 1.0 {0.195241 0.30591 0.117387} 7 Na116 226 0.0 1
11 {} Na+ 1.0 {0.138903 0.250514 0.202626} 0 Na117 227 0.0 1
11 {} Na+ 1.0 {0.19588 0.306028 0.0600036} 0 Na118 228 0.0 1
11 {} Na+ 1.0 {0.137701 0.250391 0.259401} 0 Na119 229 0.0 1
11 {} Na+ 1.0 {0.195951 0.306945 0.0034762} 0 Na120 230 0.0 1
17 {} Cl -1.0 {0.140481 0.251765 0.00331888} 0 Cl111 231 0.0 1
17 {} Cl -1.0 {0.194679 0.305731 0.259726} 0 Cl112 232 0.0 1
17 {} Cl -1.0 {0.140047 0.250815 0.060378} 0 Cl113 233 0.0 1
17 {} Cl -1.0 {0.195311 0.30572 0.202966} 0 Cl114 234 0.0 1
17 {} Cl -1.0 {0.139685 0.250354 0.117387} 7 Cl115 235 0.0 1
17 {} Cl -1.0 {0.195241 0.30591 0.145643} 7 Cl116 236 0.0 1
17 {} Cl -1.0 {0.139471 0.250043 0.174452} 0 Cl117 237 0.0 1
17 {} Cl -1.0 {0.195258 0.306275 0.0889847} 0 Cl118 238 0.0 1
17 {} Cl -1.0 {0.138281 0.250074 0.231164} 0 Cl119 239 0.0 1
17 {} Cl -1.0 {0.19531 0.306513 0.0319156} 0 Cl120 240 0.0 1
11 {} Na+ 1.0 {0.140366 0.361758 0.0312087} 0 Na121 241 0.0 1
11 {} Na+ 1.0 {0.19548 0.417265 0.231811} 0 Na122 242 0.0 1
11 {} Na+ 1.0 {0.139796 0.361339 0.0884386} 0 Na123 243 0.0 1
11 {} Na+ 1.0 {0.195166 0.416972 0.174077} 0 Na124 244 0.0 1
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17 {} Cl -1.0 {0.639732 0.417118 0.0890708} 0 Cl488 978 0.0 1
17 {} Cl -1.0 {0.582836 0.360139 0.231594} 0 Cl489 979 0.0 1
17 {} Cl -1.0 {0.639567 0.417995 0.0315934} 0 Cl490 980 0.0 1
11 {} Na+ 1.0 {0.581486 0.473856 0.0304901} 0 Na491 981 0.0 1
11 {} Na+ 1.0 {0.638909 0.52714 0.231103} 0 Na492 982 0.0 1
11 {} Na+ 1.0 {0.583883 0.472888 0.0885421} 0 Na493 983 0.0 1
11 {} Na+ 1.0 {0.639452 0.527911 0.173866} 0 Na494 984 0.0 1
11 {} Na+ 1.0 {0.58413 0.472576 0.145643} 7 Na495 985 0.0 1
11 {} Na+ 1.0 {0.639685 0.528132 0.117387} 7 Na496 986 0.0 1
11 {} Na+ 1.0 {0.583515 0.472254 0.202546} 0 Na497 987 0.0 1
11 {} Na+ 1.0 {0.638586 0.528793 0.0599058} 0 Na498 988 0.0 1
11 {} Na+ 1.0 {0.584939 0.47123 0.259006} 0 Na499 989 0.0 1
11 {} Na+ 1.0 {0.638215 0.529985 0.00377975} 0 Na500 990 0.0 1
17 {} Cl -1.0 {0.585637 0.474242 0.00209697} 0 Cl491 991 0.0 1
17 {} Cl -1.0 {0.640081 0.525468 0.259159} 0 Cl492 992 0.0 1
17 {} Cl -1.0 {0.584108 0.4731 0.0605822} 0 Cl493 993 0.0 1
17 {} Cl -1.0 {0.639159 0.528265 0.202753} 0 Cl494 994 0.0 1
17 {} Cl -1.0 {0.58413 0.472576 0.117387} 7 Cl495 995 0.0 1
17 {} Cl -1.0 {0.639685 0.528132 0.145643} 7 Cl496 996 0.0 1
17 {} Cl -1.0 {0.583623 0.47277 0.17439} 0 Cl497 997 0.0 1
17 {} Cl -1.0 {0.63968 0.528312 0.0890845} 0 Cl498 998 0.0 1
17 {} Cl -1.0 {0.58321 0.471812 0.230911} 0 Cl499 999 0.0 1
17 {} Cl -1.0 {0.63959 0.528676 0.0317341} 0 Cl500 1000 0.0 1
11 {} Na+ 1.0 {0.581842 0.584956 0.0307936} 0 Na501 1001 0.0 1
11 {} Na+ 1.0 {0.639843 0.636641 0.231488} 0 Na502 1002 0.0 1
11 {} Na+ 1.0 {0.583878 0.584351 0.0884341} 0 Na503 1003 0.0 1
11 {} Na+ 1.0 {0.639528 0.639013 0.173946} 0 Na504 1004 0.0 1
11 {} Na+ 1.0 {0.58413 0.583687 0.145643} 7 Na505 1005 0.0 1
11 {} Na+ 1.0 {0.639685 0.639243 0.117387} 7 Na506 1006 0.0 1
11 {} Na+ 1.0 {0.583802 0.583219 0.20268} 0 Na507 1007 0.0 1
11 {} Na+ 1.0 {0.639187 0.640191 0.0599427} 0 Na508 1008 0.0 1
11 {} Na+ 1.0 {0.585073 0.57933 0.263944} 0 Na509 1009 0.0 1
11 {} Na+ 1.0 {0.642018 0.637478 0.00426646} 0 Na510 1010 0.0 1
17 {} Cl -1.0 {0.586451 0.585906 0.00276477} 0 Cl501 1011 0.0 1
17 {} Cl -1.0 {0.641819 0.635938 0.259827} 0 Cl502 1012 0.0 1
17 {} Cl -1.0 {0.584098 0.584585 0.0603923} 0 Cl503 1013 0.0 1
17 {} Cl -1.0 {0.638964 0.639757 0.203269} 0 Cl504 1014 0.0 1
17 {} Cl -1.0 {0.58413 0.583687 0.117387} 7 Cl505 1015 0.0 1
17 {} Cl -1.0 {0.639685 0.639243 0.145643} 7 Cl506 1016 0.0 1
17 {} Cl -1.0 {0.583624 0.584268 0.174546} 0 Cl507 1017 0.0 1
17 {} Cl -1.0 {0.639819 0.639311 0.08912} 0 Cl508 1018 0.0 1
17 {} Cl -1.0 {0.583547 0.583522 0.231306} 0 Cl509 1019 0.0 1
17 {} Cl -1.0 {0.63944 0.640532 0.0316162} 0 Cl510 1020 0.0 1
11 {} Na+ 1.0 {0.582247 0.697584 0.0322698} 0 Na511 1021 0.0 1
11 {} Na+ 1.0 {0.63935 0.748334 0.231847} 0 Na512 1022 0.0 1
11 {} Na+ 1.0 {0.583995 0.695656 0.0883996} 0 Na513 1023 0.0 1
11 {} Na+ 1.0 {0.639748 0.750002 0.173861} 0 Na514 1024 0.0 1
11 {} Na+ 1.0 {0.58413 0.694799 0.145643} 7 Na515 1025 0.0 1
11 {} Na+ 1.0 {0.639685 0.750354 0.117387} 7 Na516 1026 0.0 1
11 {} Na+ 1.0 {0.583684 0.694391 0.202973} 0 Na517 1027 0.0 1
11 {} Na+ 1.0 {0.639207 0.751847 0.0592667} 0 Na518 1028 0.0 1
11 {} Na+ 1.0 {0.58772 0.687151 0.259948} 0 Na519 1029 0.0 1
11 {} Na+ 1.0 {0.64278 0.750556 0.00183564} 0 Na520 1030 0.0 1
17 {} Cl -1.0 {0.593133 0.688054 0.992272} 0 Cl511 1031 0.0 1
17 {} Cl -1.0 {0.640298 0.745182 0.26146} 0 Cl512 1032 0.0 1
17 {} Cl -1.0 {0.58442 0.695291 0.0605657} 0 Cl513 1033 0.0 1
17 {} Cl -1.0 {0.638285 0.750655 0.203786} 0 Cl514 1034 0.0 1
17 {} Cl -1.0 {0.58413 0.694799 0.117387} 7 Cl515 1035 0.0 1
17 {} Cl -1.0 {0.639685 0.750354 0.145643} 7 Cl516 1036 0.0 1
17 {} Cl -1.0 {0.583499 0.695468 0.17482} 0 Cl517 1037 0.0 1
17 {} Cl -1.0 {0.639909 0.750341 0.0892454} 0 Cl518 1038 0.0 1
17 {} Cl -1.0 {0.582377 0.695553 0.232555} 0 Cl519 1039 0.0 1
17 {} Cl -1.0 {0.640107 0.748214 0.030734} 0 Cl520 1040 0.0 1
11 {} Na+ 1.0 {0.581886 0.808195 0.0289662} 0 Na521 1041 0.0 1
11 {} Na+ 1.0 {0.638691 0.860556 0.232252} 0 Na522 1042 0.0 1
11 {} Na+ 1.0 {0.584175 0.806523 0.0883907} 0 Na523 1043 0.0 1
11 {} Na+ 1.0 {0.639769 0.861425 0.173813} 0 Na524 1044 0.0 1
11 {} Na+ 1.0 {0.58413 0.80591 0.145643} 7 Na525 1045 0.0 1
11 {} Na+ 1.0 {0.639685 0.861465 0.117387} 7 Na526 1046 0.0 1
11 {} Na+ 1.0 {0.584193 0.805298 0.202359} 0 Na527 1047 0.0 1
11 {} Na+ 1.0 {0.63852 0.862092 0.0589643} 0 Na528 1048 0.0 1
11 {} Na+ 1.0 {0.588384 0.800944 0.263504} 0 Na529 1049 0.0 1
11 {} Na+ 1.0 {0.640024 0.860604 0.998669} 0 Na530 1050 0.0 1
17 {} Cl -1.0 {0.590448 0.802235 0.00174557} 0 Cl521 1051 0.0 1
17 {} Cl -1.0 {0.636424 0.860118 0.260864} 0 Cl522 1052 0.0 1
17 {} Cl -1.0 {0.584661 0.806 0.0608288} 0 Cl523 1053 0.0 1
17 {} Cl -1.0 {0.637896 0.861119 0.204069} 0 Cl524 1054 0.0 1
17 {} Cl -1.0 {0.58413 0.80591 0.117387} 7 Cl525 1055 0.0 1
17 {} Cl -1.0 {0.639685 0.861465 0.145643} 7 Cl526 1056 0.0 1
17 {} Cl -1.0 {0.583696 0.805979 0.174676} 0 Cl527 1057 0.0 1
17 {} Cl -1.0 {0.639882 0.861632 0.0893627} 0 Cl528 1058 0.0 1
17 {} Cl -1.0 {0.58073 0.806526 0.234704} 0 Cl529 1059 0.0 1
17 {} Cl -1.0 {0.639412 0.861222 0.0311396} 0 Cl530 1060 0.0 1
11 {} Na+ 1.0 {0.582365 0.914754 0.0283095} 0 Na531 1061 0.0 1
11 {} Na+ 1.0 {0.638968 0.972367 0.231716} 0 Na532 1062 0.0 1
11 {} Na+ 1.0 {0.583869 0.917186 0.0883383} 0 Na533 1063 0.0 1
11 {} Na+ 1.0 {0.639776 0.972659 0.173879} 0 Na534 1064 0.0 1
11 {} Na+ 1.0 {0.58413 0.917021 0.145643} 7 Na535 1065 0.0 1
11 {} Na+ 1.0 {0.639685 0.972576 0.117387} 7 Na536 1066 0.0 1
11 {} Na+ 1.0 {0.584078 0.917084 0.202493} 0 Na537 1067 0.0 1
11 {} Na+ 1.0 {0.638741 0.971432 0.0591622} 0 Na538 1068 0.0 1
11 {} Na+ 1.0 {0.585474 0.91935 0.261147} 0 Na539 1069 0.0 1
11 {} Na+ 1.0 {0.638532 0.972503 0.999452} 0 Na540 1070 0.0 1
17 {} Cl -1.0 {0.582498 0.919121 0.000635525} 0 Cl531 1071 0.0 1
17 {} Cl -1.0 {0.638942 0.972704 0.260844} 0 Cl532 1072 0.0 1
17 {} Cl -1.0 {0.584164 0.917395 0.0608262} 0 Cl533 1073 0.0 1
17 {} Cl -1.0 {0.638534 0.971794 0.203725} 0 Cl534 1074 0.0 1
17 {} Cl -1.0 {0.58413 0.917021 0.117387} 7 Cl535 1075 0.0 1
17 {} Cl -1.0 {0.639685 0.972576 0.145643} 7 Cl536 1076 0.0 1
17 {} Cl -1.0 {0.583816 0.91685 0.174691} 0 Cl537 1077 0.0 1
17 {} Cl -1.0 {0.639756 0.97298 0.0892222} 0 Cl538 1078 0.0 1
17 {} Cl -1.0 {0.580981 0.915716 0.233337} 0 Cl539 1079 0.0 1
17 {} Cl -1.0 {0.639121 0.971597 0.0312676} 0 Cl540 1080 0.0 1
11 {} Na+ 1.0 {0.693129 0.0266968 0.0308648} 0 Na541 1081 0.0 1
11 {} Na+ 1.0 {0.752205 0.0848957 0.232606} 0 Na542 1082 0.0 1
11 {} Na+ 1.0 {0.694788 0.0277314 0.0882213} 0 Na543 1083 0.0 1
11 {} Na+ 1.0 {0.750572 0.0836315 0.174023} 0 Na544 1084 0.0 1
11 {} Na+ 1.0 {0.695241 0.0281318 0.145643} 7 Na545 1085 0.0 1
11 {} Na+ 1.0 {0.750796 0.0836874 0.117387} 7 Na546 1086 0.0 1
11 {} Na+ 1.0 {0.69532 0.0280609 0.203057} 0 Na547 1087 0.0 1
11 {} Na+ 1.0 {0.750189 0.0831265 0.0596932} 0 Na548 1088 0.0 1
11 {} Na+ 1.0 {0.693215 0.0266872 0.25864} 0 Na549 1089 0.0 1
11 {} Na+ 1.0 {0.748911 0.0823517 0.00384175} 0 Na550 1090 0.0 1
17 {} Cl -1.0 {0.696689 0.0279513 0.00323617} 0 Cl541 1091 0.0 1
17 {} Cl -1.0 {0.746568 0.0791847 0.261182} 0 Cl542 1092 0.0 1
17 {} Cl -1.0 {0.694913 0.0283708 0.0601361} 0 Cl543 1093 0.0 1
17 {} Cl -1.0 {0.750811 0.082419 0.203465} 0 Cl544 1094 0.0 1
17 {} Cl -1.0 {0.695241 0.0281318 0.117387} 7 Cl545 1095 0.0 1
17 {} Cl -1.0 {0.750796 0.0836874 0.145643} 7 Cl546 1096 0.0 1
17 {} Cl -1.0 {0.69499 0.0275221 0.174819} 0 Cl547 1097 0.0 1
17 {} Cl -1.0 {0.750666 0.0839263 0.0889482} 0 Cl548 1098 0.0 1
17 {} Cl -1.0 {0.694869 0.0269009 0.23158} 0 Cl549 1099 0.0 1
17 {} Cl -1.0 {0.751105 0.0852457 0.0315057} 0 Cl550 1100 0.0 1
11 {} Na+ 1.0 {0.693651 0.138657 0.0308916} 0 Na551 1101 0.0 1
11 {} Na+ 1.0 {0.752315 0.193972 0.23209} 0 Na552 1102 0.0 1
11 {} Na+ 1.0 {0.694874 0.138922 0.0882901} 0 Na553 1103 0.0 1
11 {} Na+ 1.0 {0.750652 0.194817 0.174005} 0 Na554 1104 0.0 1
11 {} Na+ 1.0 {0.695241 0.139243 0.145643} 7 Na555 1105 0.0 1
11 {} Na+ 1.0 {0.750796 0.194799 0.117387} 7 Na556 1106 0.0 1
11 {} Na+ 1.0 {0.695623 0.13915 0.203095} 0 Na557 1107 0.0 1
11 {} Na+ 1.0 {0.750257 0.194565 0.0598112} 0 Na558 1108 0.0 1
11 {} Na+ 1.0 {0.698772 0.140697 0.260482} 0 Na559 1109 0.0 1
11 {} Na+ 1.0 {0.75007 0.1966 0.00316526} 0 Na560 1110 0.0 1
17 {} Cl -1.0 {0.696479 0.141369 0.00238313} 0 Cl551 1111 0.0 1
17 {} Cl -1.0 {0.749644 0.199189 0.2606} 0 Cl552 1112 0.0 1
17 {} Cl -1.0 {0.695159 0.139882 0.0600214} 0 Cl553 1113 0.0 1
17 {} Cl -1.0 {0.75032 0.194227 0.202985} 0 Cl554 1114 0.0 1
17 {} Cl -1.0 {0.695241 0.139243 0.117387} 7 Cl555 1115 0.0 1
17 {} Cl -1.0 {0.750796 0.194799 0.145643} 7 Cl556 1116 0.0 1
17 {} Cl -1.0 {0.695011 0.138609 0.17469} 0 Cl557 1117 0.0 1
17 {} Cl -1.0 {0.750698 0.195018 0.0889114} 0 Cl558 1118 0.0 1
17 {} Cl -1.0 {0.694871 0.138793 0.232181} 0 Cl559 1119 0.0 1
17 {} Cl -1.0 {0.751025 0.196152 0.0309437} 0 Cl560 1120 0.0 1
11 {} Na+ 1.0 {0.693941 0.250757 0.0312143} 0 Na561 1121 0.0 1
11 {} Na+ 1.0 {0.750011 0.306601 0.230729} 0 Na562 1122 0.0 1
11 {} Na+ 1.0 {0.694818 0.250137 0.0883875} 0 Na563 1123 0.0 1
11 {} Na+ 1.0 {0.750755 0.305824 0.173908} 0 Na564 1124 0.0 1
11 {} Na+ 1.0 {0.695241 0.250354 0.145643} 7 Na565 1125 0.0 1
11 {} Na+ 1.0 {0.750796 0.30591 0.117387} 7 Na566 1126 0.0 1
11 {} Na+ 1.0 {0.695346 0.250032 0.202765} 0 Na567 1127 0.0 1
11 {} Na+ 1.0 {0.750148 0.306045 0.0601089} 0 Na568 1128 0.0 1
11 {} Na+ 1.0 {0.695305 0.252943 0.259907} 0 Na569 1129 0.0 1
11 {} Na+ 1.0 {0.750221 0.308794 0.0033832} 0 Na570 1130 0.0 1
17 {} Cl -1.0 {0.695258 0.253619 0.00108764} 0 Cl561 1131 0.0 1
17 {} Cl -1.0 {0.749704 0.308231 0.25901} 0 Cl562 1132 0.0 1
17 {} Cl -1.0 {0.695167 0.250671 0.0600129} 0 Cl563 1133 0.0 1
17 {} Cl -1.0 {0.75031 0.305775 0.202587} 0 Cl564 1134 0.0 1
17 {} Cl -1.0 {0.695241 0.250354 0.117387} 7 Cl565 1135 0.0 1
17 {} Cl -1.0 {0.750796 0.30591 0.145643} 7 Cl566 1136 0.0 1
17 {} Cl -1.0 {0.694882 0.24985 0.174465} 0 Cl567 1137 0.0 1
17 {} Cl -1.0 {0.75074 0.30602 0.0889504} 0 Cl568 1138 0.0 1
17 {} Cl -1.0 {0.694394 0.249799 0.231477} 0 Cl569 1139 0.0 1
17 {} Cl -1.0 {0.750694 0.306234 0.0314006} 0 Cl570 1140 0.0 1
11 {} Na+ 1.0 {0.69412 0.362339 0.0317114} 0 Na571 1141 0.0 1
11 {} Na+ 1.0 {0.750541 0.416952 0.23089} 0 Na572 1142 0.0 1
11 {} Na+ 1.0 {0.694795 0.361588 0.0885103} 0 Na573 1143 0.0 1
11 {} Na+ 1.0 {0.750754 0.416874 0.173842} 0 Na574 1144 0.0 1
11 {} Na+ 1.0 {0.695241 0.361465 0.145643} 7 Na575 1145 0.0 1
11 {} Na+ 1.0 {0.750796 0.417021 0.117387} 7 Na576 1146 0.0 1
11 {} Na+ 1.0 {0.69507 0.361473 0.20236} 0 Na577 1147 0.0 1
11 {} Na+ 1.0 {0.750283 0.417552 0.0602275} 0 Na578 1148 0.0 1
11 {} Na+ 1.0 {0.694898 0.362621 0.259725} 0 Na579 1149 0.0 1
11 {} Na+ 1.0 {0.750443 0.418338 0.00378397} 0 Na580 1150 0.0 1
17 {} Cl -1.0 {0.695092 0.363211 0.00308797} 0 Cl571 1151 0.0 1
17 {} Cl -1.0 {0.750964 0.417672 0.259083} 0 Cl572 1152 0.0 1
17 {} Cl -1.0 {0.695272 0.361796 0.0602745} 0 Cl573 1153 0.0 1
17 {} Cl -1.0 {0.750674 0.417168 0.202623} 0 Cl574 1154 0.0 1
17 {} Cl -1.0 {0.695241 0.361465 0.117387} 7 Cl575 1155 0.0 1
17 {} Cl -1.0 {0.750796 0.417021 0.145643} 7 Cl576 1156 0.0 1
17 {} Cl -1.0 {0.694938 0.36132 0.174289} 0 Cl577 1157 0.0 1
17 {} Cl -1.0 {0.75088 0.417084 0.0890089} 0 Cl578 1158 0.0 1
17 {} Cl -1.0 {0.694668 0.361575 0.230781} 0 Cl579 1159 0.0 1
17 {} Cl -1.0 {0.750523 0.417527 0.0318557} 0 Cl580 1160 0.0 1
11 {} Na+ 1.0 {0.694324 0.473541 0.0316448} 0 Na581 1161 0.0 1
11 {} Na+ 1.0 {0.750481 0.526844 0.230836} 0 Na582 1162 0.0 1
11 {} Na+ 1.0 {0.694754 0.472868 0.0885279} 0 Na583 1163 0.0 1
11 {} Na+ 1.0 {0.750739 0.527798 0.173825} 0 Na584 1164 0.0 1
11 {} Na+ 1.0 {0.695241 0.472576 0.145643} 7 Na585 1165 0.0 1
11 {} Na+ 1.0 {0.750796 0.528132 0.117387} 7 Na586 1166 0.0 1
11 {} Na+ 1.0 {0.694872 0.472238 0.202426} 0 Na587 1167 0.0 1
11 {} Na+ 1.0 {0.750411 0.528607 0.0602611} 0 Na588 1168 0.0 1
11 {} Na+ 1.0 {0.695444 0.471226 0.260129} 0 Na589 1169 0.0 1
11 {} Na+ 1.0 {0.751696 0.529484 0.00338057} 0 Na590 1170 0.0 1
17 {} Cl -1.0 {0.694563 0.473148 0.00203594} 0 Cl581 1171 0.0 1
17 {} Cl -1.0 {0.752293 0.528504 0.259854} 0 Cl582 1172 0.0 1
17 {} Cl -1.0 {0.695155 0.472842 0.0603812} 0 Cl583 1173 0.0 1
17 {} Cl -1.0 {0.750783 0.52799 0.202662} 0 Cl584 1174 0.0 1
17 {} Cl -1.0 {0.695241 0.472576 0.117387} 7 Cl585 1175 0.0 1
17 {} Cl -1.0 {0.750796 0.528132 0.145643} 7 Cl586 1176 0.0 1
17 {} Cl -1.0 {0.694936 0.472657 0.174301} 0 Cl587 1177 0.0 1
17 {} Cl -1.0 {0.750856 0.528122 0.0890604} 0 Cl588 1178 0.0 1
17 {} Cl -1.0 {0.695282 0.472614 0.230986} 0 Cl589 1179 0.0 1
17 {} Cl -1.0 {0.750642 0.527862 0.0320237} 0 Cl590 1180 0.0 1
11 {} Na+ 1.0 {0.695112 0.584258 0.0319795} 0 Na591 1181 0.0 1
11 {} Na+ 1.0 {0.750807 0.63752 0.231169} 0 Na592 1182 0.0 1
11 {} Na+ 1.0 {0.694893 0.584158 0.0885201} 0 Na593 1183 0.0 1
11 {} Na+ 1.0 {0.750626 0.63892 0.173855} 0 Na594 1184 0.0 1
11 {} Na+ 1.0 {0.695241 0.583687 0.145643} 7 Na595 1185 0.0 1
11 {} Na+ 1.0 {0.750796 0.639243 0.117387} 7 Na596 1186 0.0 1
11 {} Na+ 1.0 {0.695033 0.582974 0.20249} 0 Na597 1187 0.0 1
11 {} Na+ 1.0 {0.75065 0.640097 0.0601112} 0 Na598 1188 0.0 1
11 {} Na+ 1.0 {0.693899 0.579103 0.259147} 0 Na599 1189 0.0 1
11 {} Na+ 1.0 {0.752686 0.6386 0.00301851} 0 Na600 1190 0.0 1
17 {} Cl -1.0 {0.696063 0.582862 0.00382979} 0 Cl591 1191 0.0 1
17 {} Cl -1.0 {0.751982 0.635583 0.261047} 0 Cl592 1192 0.0 1
17 {} Cl -1.0 {0.695206 0.583905 0.0604156} 0 Cl593 1193 0.0 1
17 {} Cl -1.0 {0.75036 0.639147 0.202973} 0 Cl594 1194 0.0 1
17 {} Cl -1.0 {0.695241 0.583687 0.117387} 7 Cl595 1195 0.0 1
17 {} Cl -1.0 {0.750796 0.639243 0.145643} 7 Cl596 1196 0.0 1
17 {} Cl -1.0 {0.694843 0.583995 0.174421} 0 Cl597 1197 0.0 1
17 {} Cl -1.0 {0.750865 0.63927 0.0890705} 0 Cl598 1198 0.0 1
17 {} Cl -1.0 {0.695817 0.582934 0.231145} 0 Cl599 1199 0.0 1
17 {} Cl -1.0 {0.750615 0.639274 0.0318753} 0 Cl600 1200 0.0 1
11 {} Na+ 1.0 {0.695914 0.695647 0.031301} 0 Na601 1201 0.0 1
11 {} Na+ 1.0 {0.750838 0.748635 0.231596} 0 Na602 1202 0.0 1
11 {} Na+ 1.0 {0.694899 0.695525 0.0883584} 0 Na603 1203 0.0 1
11 {} Na+ 1.0 {0.750597 0.750067 0.173954} 0 Na604 1204 0.0 1
11 {} Na+ 1.0 {0.695241 0.694799 0.145643} 7 Na605 1205 0.0 1
11 {} Na+ 1.0 {0.750796 0.750354 0.117387} 7 Na606 1206 0.0 1
11 {} Na+ 1.0 {0.694974 0.694155 0.20284} 0 Na607 1207 0.0 1
11 {} Na+ 1.0 {0.750377 0.751397 0.0597222} 0 Na608 1208 0.0 1
11 {} Na+ 1.0 {0.696727 0.689945 0.261007} 0 Na609 1209 0.0 1
11 {} Na+ 1.0 {0.752634 0.75061 0.0027623} 0 Na610 1210 0.0 1
17 {} Cl -1.0 {0.696444 0.69218 0.00140545} 0 Cl601 1211 0.0 1
17 {} Cl -1.0 {0.750497 0.747356 0.261517} 0 Cl602 1212 0.0 1
17 {} Cl -1.0 {0.695294 0.694935 0.0602788} 0 Cl603 1213 0.0 1
17 {} Cl -1.0 {0.750007 0.750195 0.203383} 0 Cl604 1214 0.0 1
17 {} Cl -1.0 {0.695241 0.694799 0.117387} 7 Cl605 1215 0.0 1
17 {} Cl -1.0 {0.750796 0.750354 0.145643} 7 Cl606 1216 0.0 1
17 {} Cl -1.0 {0.694682 0.695162 0.174651} 0 Cl607 1217 0.0 1
17 {} Cl -1.0 {0.750883 0.750445 0.0890845} 0 Cl608 1218 0.0 1
17 {} Cl -1.0 {0.69498 0.693917 0.2322} 0 Cl609 1219 0.0 1
17 {} Cl -1.0 {0.751032 0.74963 0.0315948} 0 Cl610 1220 0.0 1
11 {} Na+ 1.0 {0.694898 0.807935 0.0300415} 0 Na611 1221 0.0 1
11 {} Na+ 1.0 {0.750296 0.860716 0.23208} 0 Na612 1222 0.0 1
11 {} Na+ 1.0 {0.694663 0.806403 0.0882273} 0 Na613 1223 0.0 1
11 {} Na+ 1.0 {0.750529 0.861279 0.173998} 0 Na614 1224 0.0 1
11 {} Na+ 1.0 {0.695241 0.80591 0.145643} 7 Na615 1225 0.0 1
11 {} Na+ 1.0 {0.750796 0.861465 0.117387} 7 Na616 1226 0.0 1
11 {} Na+ 1.0 {0.694911 0.805511 0.203058} 0 Na617 1227 0.0 1
11 {} Na+ 1.0 {0.749836 0.862016 0.0599214} 0 Na618 1228 0.0 1
11 {} Na+ 1.0 {0.695584 0.801712 0.259502} 0 Na619 1229 0.0 1
11 {} Na+ 1.0 {0.749995 0.861256 0.995628} 0 Na620 1230 0.0 1
17 {} Cl -1.0 {0.698735 0.803433 0.00246121} 0 Cl611 1231 0.0 1
17 {} Cl -1.0 {0.747733 0.858051 0.261207} 0 Cl612 1232 0.0 1
17 {} Cl -1.0 {0.695073 0.805807 0.0602691} 0 Cl613 1233 0.0 1
17 {} Cl -1.0 {0.750094 0.861366 0.203818} 0 Cl614 1234 0.0 1
17 {} Cl -1.0 {0.695241 0.80591 0.117387} 7 Cl615 1235 0.0 1
17 {} Cl -1.0 {0.750796 0.861465 0.145643} 7 Cl616 1236 0.0 1
17 {} Cl -1.0 {0.694564 0.806104 0.174872} 0 Cl617 1237 0.0 1
17 {} Cl -1.0 {0.750931 0.861603 0.0891226} 0 Cl618 1238 0.0 1
17 {} Cl -1.0 {0.693574 0.804547 0.232208} 0 Cl619 1239 0.0 1
17 {} Cl -1.0 {0.750806 0.861931 0.0325517} 0 Cl620 1240 0.0 1
11 {} Na+ 1.0 {0.694287 0.915805 0.0295491} 0 Na621 1241 0.0 1
11 {} Na+ 1.0 {0.751486 0.972394 0.232392} 0 Na622 1242 0.0 1
11 {} Na+ 1.0 {0.694588 0.917109 0.0882844} 0 Na623 1243 0.0 1
11 {} Na+ 1.0 {0.750594 0.972447 0.174021} 0 Na624 1244 0.0 1
11 {} Na+ 1.0 {0.695241 0.917021 0.145643} 7 Na625 1245 0.0 1
11 {} Na+ 1.0 {0.750796 0.972576 0.117387} 7 Na626 1246 0.0 1
11 {} Na+ 1.0 {0.695008 0.916871 0.203245} 0 Na627 1247 0.0 1
11 {} Na+ 1.0 {0.749941 0.972077 0.059519} 0 Na628 1248 0.0 1
11 {} Na+ 1.0 {0.692985 0.915735 0.261175} 0 Na629 1249 0.0 1
11 {} Na+ 1.0 {0.75067 0.971817 0.00268378} 0 Na630 1250 0.0 1
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17 {} Cl -1.0 {0.749421 0.970735 0.261624} 0 Cl622 1252 0.0 1
17 {} Cl -1.0 {0.695026 0.917287 0.0604846} 0 Cl623 1253 0.0 1
17 {} Cl -1.0 {0.75112 0.97184 0.203962} 0 Cl624 1254 0.0 1
17 {} Cl -1.0 {0.695241 0.917021 0.117387} 7 Cl625 1255 0.0 1
17 {} Cl -1.0 {0.750796 0.972576 0.145643} 7 Cl626 1256 0.0 1
17 {} Cl -1.0 {0.694798 0.916795 0.174967} 0 Cl627 1257 0.0 1
17 {} Cl -1.0 {0.750795 0.972804 0.0890784} 0 Cl628 1258 0.0 1
17 {} Cl -1.0 {0.693978 0.916284 0.232758} 0 Cl629 1259 0.0 1
17 {} Cl -1.0 {0.750882 0.973359 0.0315132} 0 Cl630 1260 0.0 1
11 {} Na+ 1.0 {0.806321 0.0273663 0.0311256} 0 Na631 1261 0.0 1
11 {} Na+ 1.0 {0.860817 0.084042 0.231779} 0 Na632 1262 0.0 1
11 {} Na+ 1.0 {0.806181 0.0278342 0.0882356} 0 Na633 1263 0.0 1
11 {} Na+ 1.0 {0.861524 0.0835588 0.173809} 0 Na634 1264 0.0 1
11 {} Na+ 1.0 {0.806352 0.0281318 0.145643} 7 Na635 1265 0.0 1
11 {} Na+ 1.0 {0.861907 0.0836874 0.117387} 7 Na636 1266 0.0 1
11 {} Na+ 1.0 {0.805904 0.0280965 0.202943} 0 Na637 1267 0.0 1
11 {} Na+ 1.0 {0.862369 0.0828436 0.0596076} 0 Na638 1268 0.0 1
11 {} Na+ 1.0 {0.808134 0.0329714 0.262607} 0 Na639 1269 0.0 1
11 {} Na+ 1.0 {0.863354 0.082532 0.00329984} 0 Na640 1270 0.0 1
17 {} Cl -1.0 {0.806308 0.030642 0.00256364} 0 Cl631 1271 0.0 1
17 {} Cl -1.0 {0.876536 0.074273 0.266983} 0 Cl632 1272 0.0 1
17 {} Cl -1.0 {0.806129 0.0283977 0.0601506} 0 Cl633 1273 0.0 1
17 {} Cl -1.0 {0.862621 0.0818426 0.203508} 0 Cl634 1274 0.0 1
17 {} Cl -1.0 {0.806352 0.0281318 0.117387} 7 Cl635 1275 0.0 1
17 {} Cl -1.0 {0.861907 0.0836874 0.145643} 7 Cl636 1276 0.0 1
17 {} Cl -1.0 {0.806171 0.027513 0.174766} 0 Cl637 1277 0.0 1
17 {} Cl -1.0 {0.861768 0.0838843 0.0890533} 0 Cl638 1278 0.0 1
17 {} Cl -1.0 {0.808754 0.0270415 0.23403} 0 Cl639 1279 0.0 1
17 {} Cl -1.0 {0.860812 0.0839592 0.0313997} 0 Cl640 1280 0.0 1
11 {} Na+ 1.0 {0.806263 0.138958 0.0316143} 0 Na641 1281 0.0 1
11 {} Na+ 1.0 {0.859211 0.194429 0.232139} 0 Na642 1282 0.0 1
11 {} Na+ 1.0 {0.806182 0.138854 0.0883412} 0 Na643 1283 0.0 1
11 {} Na+ 1.0 {0.861616 0.194982 0.173922} 0 Na644 1284 0.0 1
11 {} Na+ 1.0 {0.806352 0.139243 0.145643} 7 Na645 1285 0.0 1
11 {} Na+ 1.0 {0.861907 0.194799 0.117387} 7 Na646 1286 0.0 1
11 {} Na+ 1.0 {0.80588 0.139228 0.202642} 0 Na647 1287 0.0 1
11 {} Na+ 1.0 {0.861836 0.194404 0.0598998} 0 Na648 1288 0.0 1
11 {} Na+ 1.0 {0.802026 0.171366 0.27776} 0 Na649 1289 0.0 1
11 {} Na+ 1.0 {0.860554 0.195752 0.00329665} 0 Na650 1290 0.0 1
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17 {} Cl -1.0 {0.857854 0.201392 0.260871} 0 Cl642 1292 0.0 1
17 {} Cl -1.0 {0.806048 0.139712 0.0601497} 0 Cl643 1293 0.0 1
17 {} Cl -1.0 {0.861906 0.193852 0.203047} 0 Cl644 1294 0.0 1
17 {} Cl -1.0 {0.806352 0.139243 0.117387} 7 Cl645 1295 0.0 1
17 {} Cl -1.0 {0.861907 0.194799 0.145643} 7 Cl646 1296 0.0 1
17 {} Cl -1.0 {0.806251 0.13847 0.17456} 0 Cl647 1297 0.0 1
17 {} Cl -1.0 {0.861744 0.195094 0.0889778} 0 Cl648 1298 0.0 1
17 {} Cl -1.0 {0.806952 0.13777 0.230352} 0 Cl649 1299 0.0 1
17 {} Cl -1.0 {0.859626 0.195847 0.0314395} 0 Cl650 1300 0.0 1
11 {} Na+ 1.0 {0.805893 0.251222 0.0318124} 0 Na651 1301 0.0 1
11 {} Na+ 1.0 {0.862179 0.306799 0.231076} 0 Na652 1302 0.0 1
11 {} Na+ 1.0 {0.806126 0.250123 0.0884966} 0 Na653 1303 0.0 1
11 {} Na+ 1.0 {0.861957 0.305908 0.173995} 0 Na654 1304 0.0 1
11 {} Na+ 1.0 {0.806352 0.250354 0.145643} 7 Na655 1305 0.0 1
11 {} Na+ 1.0 {0.861907 0.30591 0.117387} 7 Na656 1306 0.0 1
11 {} Na+ 1.0 {0.806199 0.25025 0.202662} 0 Na657 1307 0.0 1
11 {} Na+ 1.0 {0.86199 0.305737 0.0600825} 0 Na658 1308 0.0 1
11 {} Na+ 1.0 {0.80467 0.255861 0.258631} 0 Na659 1309 0.0 1
11 {} Na+ 1.0 {0.862102 0.30761 0.00368711} 0 Na660 1310 0.0 1
17 {} Cl -1.0 {0.805679 0.252219 0.00100957} 0 Cl651 1311 0.0 1
17 {} Cl -1.0 {0.860912 0.308263 0.259367} 0 Cl652 1312 0.0 1
17 {} Cl -1.0 {0.806 0.250805 0.0602074} 0 Cl653 1313 0.0 1
17 {} Cl -1.0 {0.861971 0.305792 0.202768} 0 Cl654 1314 0.0 1
17 {} Cl -1.0 {0.806352 0.250354 0.117387} 7 Cl655 1315 0.0 1
17 {} Cl -1.0 {0.861907 0.30591 0.145643} 7 Cl656 1316 0.0 1
17 {} Cl -1.0 {0.806255 0.249883 0.174401} 0 Cl657 1317 0.0 1
17 {} Cl -1.0 {0.861943 0.306 0.0889262} 0 Cl658 1318 0.0 1
17 {} Cl -1.0 {0.805569 0.251221 0.230924} 0 Cl659 1319 0.0 1
17 {} Cl -1.0 {0.861464 0.306409 0.0315784} 0 Cl660 1320 0.0 1
11 {} Na+ 1.0 {0.805913 0.362314 0.0319072} 0 Na661 1321 0.0 1
11 {} Na+ 1.0 {0.862477 0.416676 0.231511} 0 Na662 1322 0.0 1
11 {} Na+ 1.0 {0.806161 0.361417 0.0885777} 0 Na663 1323 0.0 1
11 {} Na+ 1.0 {0.862073 0.416879 0.173946} 0 Na664 1324 0.0 1
11 {} Na+ 1.0 {0.806352 0.361465 0.145643} 7 Na665 1325 0.0 1
11 {} Na+ 1.0 {0.861907 0.417021 0.117387} 7 Na666 1326 0.0 1
11 {} Na+ 1.0 {0.80645 0.361444 0.202481} 0 Na667 1327 0.0 1
11 {} Na+ 1.0 {0.861956 0.417189 0.0602561} 0 Na668 1328 0.0 1
11 {} Na+ 1.0 {0.805696 0.362534 0.259063} 0 Na669 1329 0.0 1
11 {} Na+ 1.0 {0.861215 0.418644 0.0039364} 0 Na670 1330 0.0 1
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17 {} Cl -1.0 {0.860123 0.418794 0.260133} 0 Cl662 1332 0.0 1
17 {} Cl -1.0 {0.806277 0.361579 0.0603013} 0 Cl663 1333 0.0 1
17 {} Cl -1.0 {0.862141 0.417244 0.202928} 0 Cl664 1334 0.0 1
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17 {} Cl -1.0 {0.806358 0.361377 0.174321} 0 Cl667 1337 0.0 1
17 {} Cl -1.0 {0.862055 0.416961 0.0889839} 0 Cl668 1338 0.0 1
17 {} Cl -1.0 {0.80615 0.36198 0.230862} 0 Cl669 1339 0.0 1
17 {} Cl -1.0 {0.862251 0.417034 0.0319336} 0 Cl670 1340 0.0 1
11 {} Na+ 1.0 {0.806379 0.473688 0.0319002} 0 Na671 1341 0.0 1
11 {} Na+ 1.0 {0.862701 0.527046 0.230279} 0 Na672 1342 0.0 1
11 {} Na+ 1.0 {0.806226 0.472801 0.0886244} 0 Na673 1343 0.0 1
11 {} Na+ 1.0 {0.862073 0.527732 0.173846} 0 Na674 1344 0.0 1
11 {} Na+ 1.0 {0.806352 0.472576 0.145643} 7 Na675 1345 0.0 1
11 {} Na+ 1.0 {0.861907 0.528132 0.117387} 7 Na676 1346 0.0 1
11 {} Na+ 1.0 {0.806451 0.47203 0.202406} 0 Na677 1347 0.0 1
11 {} Na+ 1.0 {0.862011 0.528781 0.0601512} 0 Na678 1348 0.0 1
11 {} Na+ 1.0 {0.805364 0.47212 0.259522} 0 Na679 1349 0.0 1
11 {} Na+ 1.0 {0.861548 0.529727 0.00261864} 0 Na680 1350 0.0 1
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17 {} Cl -1.0 {0.861965 0.527929 0.264503} 0 Cl672 1352 0.0 1
17 {} Cl -1.0 {0.806586 0.472659 0.0604323} 0 Cl673 1353 0.0 1
17 {} Cl -1.0 {0.862147 0.527898 0.202606} 0 Cl674 1354 0.0 1
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17 {} Cl -1.0 {0.806344 0.47253 0.174284} 0 Cl677 1357 0.0 1
17 {} Cl -1.0 {0.862006 0.52803 0.0890674} 0 Cl678 1358 0.0 1
17 {} Cl -1.0 {0.807173 0.473531 0.231377} 0 Cl679 1359 0.0 1
17 {} Cl -1.0 {0.862679 0.528243 0.0318428} 0 Cl680 1360 0.0 1
11 {} Na+ 1.0 {0.806544 0.584373 0.031843} 0 Na681 1361 0.0 1
11 {} Na+ 1.0 {0.862511 0.638097 0.23095} 0 Na682 1362 0.0 1
11 {} Na+ 1.0 {0.806231 0.584133 0.0885636} 0 Na683 1363 0.0 1
11 {} Na+ 1.0 {0.861893 0.638774 0.17384} 0 Na684 1364 0.0 1
11 {} Na+ 1.0 {0.806352 0.583687 0.145643} 7 Na685 1365 0.0 1
11 {} Na+ 1.0 {0.861907 0.639243 0.117387} 7 Na686 1366 0.0 1
11 {} Na+ 1.0 {0.806297 0.583001 0.202341} 0 Na687 1367 0.0 1
11 {} Na+ 1.0 {0.862179 0.640093 0.0600345} 0 Na688 1368 0.0 1
11 {} Na+ 1.0 {0.807918 0.581086 0.258618} 0 Na689 1369 0.0 1
11 {} Na+ 1.0 {0.862268 0.639329 0.00320341} 0 Na690 1370 0.0 1
17 {} Cl -1.0 {0.806867 0.583473 0.00399824} 0 Cl681 1371 0.0 1
17 {} Cl -1.0 {0.861303 0.635946 0.259425} 0 Cl682 1372 0.0 1
17 {} Cl -1.0 {0.806384 0.583699 0.060461} 0 Cl683 1373 0.0 1
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17 {} Cl -1.0 {0.861954 0.639547 0.0319976} 0 Cl690 1380 0.0 1
11 {} Na+ 1.0 {0.806807 0.695429 0.0315401} 0 Na691 1381 0.0 1
11 {} Na+ 1.0 {0.861172 0.748609 0.231151} 0 Na692 1382 0.0 1
11 {} Na+ 1.0 {0.806192 0.69542 0.0884459} 0 Na693 1383 0.0 1
11 {} Na+ 1.0 {0.861528 0.749875 0.173851} 0 Na694 1384 0.0 1
11 {} Na+ 1.0 {0.806352 0.694799 0.145643} 7 Na695 1385 0.0 1
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11 {} Na+ 1.0 {0.805989 0.693889 0.202568} 0 Na697 1387 0.0 1
11 {} Na+ 1.0 {0.861923 0.75106 0.0597482} 0 Na698 1388 0.0 1
11 {} Na+ 1.0 {0.808675 0.691655 0.259721} 0 Na699 1389 0.0 1
11 {} Na+ 1.0 {0.861404 0.750556 0.00335302} 0 Na700 1390 0.0 1
17 {} Cl -1.0 {0.806786 0.694091 0.00336233} 0 Cl691 1391 0.0 1
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11 {} Na+ 1.0 {0.805662 0.805276 0.2029} 0 Na707 1407 0.0 1
11 {} Na+ 1.0 {0.861667 0.861983 0.0596218} 0 Na708 1408 0.0 1
11 {} Na+ 1.0 {0.805829 0.802115 0.261668} 0 Na709 1409 0.0 1
11 {} Na+ 1.0 {0.858135 0.862097 0.00358406} 0 Na710 1410 0.0 1
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11 {} Na+ 1.0 {0.86182 0.971719 0.231628} 0 Na712 1422 0.0 1
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11 {} Na+ 1.0 {0.805825 0.916453 0.20298} 0 Na717 1427 0.0 1
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11 {} Na+ 1.0 {0.804767 0.913044 0.26185} 0 Na719 1429 0.0 1
11 {} Na+ 1.0 {0.86203 0.972766 0.0019608} 0 Na720 1430 0.0 1
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17 {} Cl -1.0 {0.862538 0.973343 0.0310386} 0 Cl720 1440 0.0 1
11 {} Na+ 1.0 {0.920569 0.0282934 0.0291614} 0 Na721 1441 0.0 1
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11 {} Na+ 1.0 {0.917349 0.0277453 0.0884363} 0 Na723 1443 0.0 1
11 {} Na+ 1.0 {0.972499 0.0837618 0.173593} 0 Na724 1444 0.0 1
11 {} Na+ 1.0 {0.917463 0.0281318 0.145643} 7 Na725 1445 0.0 1
11 {} Na+ 1.0 {0.973018 0.0836874 0.117387} 7 Na726 1446 0.0 1
11 {} Na+ 1.0 {0.916694 0.0270784 0.202059} 0 Na727 1447 0.0 1
11 {} Na+ 1.0 {0.973252 0.08259 0.0603384} 0 Na728 1448 0.0 1
11 {} Na+ 1.0 {0.925145 0.0214027 0.261129} 0 Na729 1449 0.0 1
11 {} Na+ 1.0 {0.970741 0.0646617 0.985699} 0 Na730 1450 0.0 1
17 {} Cl -1.0 {0.916157 0.0271873 0.000931331} 0 Cl721 1451 0.0 1
17 {} Cl -1.0 {0.985891 0.0701243 0.272066} 0 Cl722 1452 0.0 1
17 {} Cl -1.0 {0.917172 0.027921 0.0606209} 0 Cl723 1453 0.0 1
17 {} Cl -1.0 {0.971904 0.08241 0.202579} 0 Cl724 1454 0.0 1
17 {} Cl -1.0 {0.917463 0.0281318 0.117387} 7 Cl725 1455 0.0 1
17 {} Cl -1.0 {0.973018 0.0836874 0.145643} 7 Cl726 1456 0.0 1
17 {} Cl -1.0 {0.916977 0.0273197 0.17439} 0 Cl727 1457 0.0 1
17 {} Cl -1.0 {0.972992 0.0838491 0.0892032} 0 Cl728 1458 0.0 1
17 {} Cl -1.0 {0.919328 0.0264813 0.233505} 0 Cl729 1459 0.0 1
17 {} Cl -1.0 {0.972851 0.0834827 0.0333178} 0 Cl730 1460 0.0 1
11 {} Na+ 1.0 {0.918606 0.136727 0.030979} 0 Na731 1461 0.0 1
11 {} Na+ 1.0 {0.970894 0.193927 0.231989} 0 Na732 1462 0.0 1
11 {} Na+ 1.0 {0.917344 0.138929 0.0884239} 0 Na733 1463 0.0 1
11 {} Na+ 1.0 {0.972639 0.194836 0.173926} 0 Na734 1464 0.0 1
11 {} Na+ 1.0 {0.917463 0.139243 0.145643} 7 Na735 1465 0.0 1
11 {} Na+ 1.0 {0.973018 0.194799 0.117387} 7 Na736 1466 0.0 1
11 {} Na+ 1.0 {0.916012 0.139402 0.202429} 0 Na737 1467 0.0 1
11 {} Na+ 1.0 {0.973121 0.193777 0.0596727} 0 Na738 1468 0.0 1
11 {} Na+ 1.0 {0.90678 0.145736 0.262904} 0 Na739 1469 0.0 1
11 {} Na+ 1.0 {0.972465 0.181162 0.00225381} 0 Na740 1470 0.0 1
17 {} Cl -1.0 {0.909956 0.141052 0.00348247} 0 Cl731 1471 0.0 1
17 {} Cl -1.0 {0.970219 0.190496 0.260562} 0 Cl732 1472 0.0 1
17 {} Cl -1.0 {0.916867 0.13973 0.0603812} 0 Cl733 1473 0.0 1
17 {} Cl -1.0 {0.972168 0.192805 0.203414} 0 Cl734 1474 0.0 1
17 {} Cl -1.0 {0.917463 0.139243 0.117387} 7 Cl735 1475 0.0 1
17 {} Cl -1.0 {0.973018 0.194799 0.145643} 7 Cl736 1476 0.0 1
17 {} Cl -1.0 {0.917022 0.138629 0.174447} 0 Cl737 1477 0.0 1
17 {} Cl -1.0 {0.97294 0.194975 0.0890082} 0 Cl738 1478 0.0 1
17 {} Cl -1.0 {0.916546 0.135903 0.233684} 0 Cl739 1479 0.0 1
17 {} Cl -1.0 {0.972546 0.194512 0.0313225} 0 Cl740 1480 0.0 1
11 {} Na+ 1.0 {0.917613 0.248819 0.0310557} 0 Na741 1481 0.0 1
11 {} Na+ 1.0 {0.972327 0.306402 0.231607} 0 Na742 1482 0.0 1
11 {} Na+ 1.0 {0.917524 0.249968 0.0884176} 0 Na743 1483 0.0 1
11 {} Na+ 1.0 {0.972834 0.305912 0.17406} 0 Na744 1484 0.0 1
11 {} Na+ 1.0 {0.917463 0.250354 0.145643} 7 Na745 1485 0.0 1
11 {} Na+ 1.0 {0.973018 0.30591 0.117387} 7 Na746 1486 0.0 1
11 {} Na+ 1.0 {0.916952 0.250135 0.202901} 0 Na747 1487 0.0 1
11 {} Na+ 1.0 {0.973109 0.305278 0.0598592} 0 Na748 1488 0.0 1
11 {} Na+ 1.0 {0.915377 0.252715 0.259655} 0 Na749 1489 0.0 1
11 {} Na+ 1.0 {0.972798 0.304289 0.00303191} 0 Na750 1490 0.0 1
17 {} Cl -1.0 {0.915156 0.252129 0.00274175} 0 Cl741 1491 0.0 1
17 {} Cl -1.0 {0.972104 0.3034 0.259645} 0 Cl742 1492 0.0 1
17 {} Cl -1.0 {0.917269 0.250437 0.0600697} 0 Cl743 1493 0.0 1
17 {} Cl -1.0 {0.97264 0.305306 0.203058} 0 Cl744 1494 0.0 1
17 {} Cl -1.0 {0.917463 0.250354 0.117387} 7 Cl745 1495 0.0 1
17 {} Cl -1.0 {0.973018 0.30591 0.145643} 7 Cl746 1496 0.0 1
17 {} Cl -1.0 {0.917441 0.249771 0.174511} 0 Cl747 1497 0.0 1
17 {} Cl -1.0 {0.972993 0.305984 0.0889091} 0 Cl748 1498 0.0 1
17 {} Cl -1.0 {0.916323 0.248971 0.231514} 0 Cl749 1499 0.0 1
17 {} Cl -1.0 {0.972816 0.305753 0.0313059} 0 Cl750 1500 0.0 1
11 {} Na+ 1.0 {0.917754 0.361385 0.0315539} 0 Na751 1501 0.0 1
11 {} Na+ 1.0 {0.973781 0.41652 0.232058} 0 Na752 1502 0.0 1
11 {} Na+ 1.0 {0.91756 0.361304 0.0885464} 0 Na753 1503 0.0 1
11 {} Na+ 1.0 {0.973169 0.416872 0.174049} 0 Na754 1504 0.0 1
11 {} Na+ 1.0 {0.917463 0.361465 0.145643} 7 Na755 1505 0.0 1
11 {} Na+ 1.0 {0.973018 0.417021 0.117387} 7 Na756 1506 0.0 1
11 {} Na+ 1.0 {0.917627 0.361553 0.2028} 0 Na757 1507 0.0 1
11 {} Na+ 1.0 {0.97312 0.417095 0.0600928} 0 Na758 1508 0.0 1
11 {} Na+ 1.0 {0.917194 0.362769 0.261692} 0 Na759 1509 0.0 1
11 {} Na+ 1.0 {0.973322 0.417188 0.00353504} 0 Na760 1510 0.0 1
17 {} Cl -1.0 {0.916972 0.362755 0.00225716} 0 Cl751 1511 0.0 1
17 {} Cl -1.0 {0.974206 0.417638 0.260336} 0 Cl752 1512 0.0 1
17 {} Cl -1.0 {0.917668 0.361474 0.060199} 0 Cl753 1513 0.0 1
17 {} Cl -1.0 {0.973169 0.416938 0.203167} 0 Cl754 1514 0.0 1
17 {} Cl -1.0 {0.917463 0.361465 0.117387} 7 Cl755 1515 0.0 1
17 {} Cl -1.0 {0.973018 0.417021 0.145643} 7 Cl756 1516 0.0 1
17 {} Cl -1.0 {0.917556 0.36136 0.174437} 0 Cl757 1517 0.0 1
17 {} Cl -1.0 {0.973121 0.417018 0.0889334} 0 Cl758 1518 0.0 1
17 {} Cl -1.0 {0.917486 0.361863 0.231521} 0 Cl759 1519 0.0 1
17 {} Cl -1.0 {0.973283 0.417511 0.0315501} 0 Cl760 1520 0.0 1
11 {} Na+ 1.0 {0.917274 0.473348 0.0317278} 0 Na761 1521 0.0 1
11 {} Na+ 1.0 {0.974289 0.526804 0.231785} 0 Na762 1522 0.0 1
11 {} Na+ 1.0 {0.917512 0.472773 0.0885781} 0 Na763 1523 0.0 1
11 {} Na+ 1.0 {0.973211 0.527685 0.173999} 0 Na764 1524 0.0 1
11 {} Na+ 1.0 {0.917463 0.472576 0.145643} 7 Na765 1525 0.0 1
11 {} Na+ 1.0 {0.973018 0.528132 0.117387} 7 Na766 1526 0.0 1
11 {} Na+ 1.0 {0.91807 0.471936 0.202725} 0 Na767 1527 0.0 1
11 {} Na+ 1.0 {0.973019 0.528839 0.0599874} 0 Na768 1528 0.0 1
11 {} Na+ 1.0 {0.918639 0.471954 0.260679} 0 Na769 1529 0.0 1
11 {} Na+ 1.0 {0.970144 0.530092 0.00364658} 0 Na770 1530 0.0 1
17 {} Cl -1.0 {0.917829 0.472379 0.00304834} 0 Cl761 1531 0.0 1
17 {} Cl -1.0 {0.974255 0.529618 0.26097} 0 Cl762 1532 0.0 1
17 {} Cl -1.0 {0.917795 0.472592 0.0603243} 0 Cl763 1533 0.0 1
17 {} Cl -1.0 {0.973032 0.52776 0.203098} 0 Cl764 1534 0.0 1
17 {} Cl -1.0 {0.917463 0.472576 0.117387} 7 Cl765 1535 0.0 1
17 {} Cl -1.0 {0.973018 0.528132 0.145643} 7 Cl766 1536 0.0 1
17 {} Cl -1.0 {0.917653 0.472448 0.174403} 0 Cl767 1537 0.0 1
17 {} Cl -1.0 {0.973182 0.528049 0.0889979} 0 Cl768 1538 0.0 1
17 {} Cl -1.0 {0.917314 0.473257 0.232118} 0 Cl769 1539 0.0 1
17 {} Cl -1.0 {0.973961 0.527924 0.0314256} 0 Cl770 1540 0.0 1
11 {} Na+ 1.0 {0.917834 0.585864 0.0312384} 0 Na771 1541 0.0 1
11 {} Na+ 1.0 {0.972986 0.637704 0.231147} 0 Na772 1542 0.0 1
11 {} Na+ 1.0 {0.91738 0.583996 0.088601} 0 Na773 1543 0.0 1
11 {} Na+ 1.0 {0.973074 0.638707 0.173885} 0 Na774 1544 0.0 1
11 {} Na+ 1.0 {0.917463 0.583687 0.145643} 7 Na775 1545 0.0 1
11 {} Na+ 1.0 {0.973018 0.639243 0.117387} 7 Na776 1546 0.0 1
11 {} Na+ 1.0 {0.917924 0.582843 0.202515} 0 Na777 1547 0.0 1
11 {} Na+ 1.0 {0.972798 0.639911 0.0603405} 0 Na778 1548 0.0 1
11 {} Na+ 1.0 {0.918533 0.583302 0.26005} 0 Na779 1549 0.0 1
11 {} Na+ 1.0 {0.970463 0.645726 0.994872} 0 Na780 1550 0.0 1
17 {} Cl -1.0 {0.917783 0.584415 0.00310439} 0 Cl771 1551 0.0 1
17 {} Cl -1.0 {0.973519 0.637871 0.259417} 0 Cl772 1552 0.0 1
17 {} Cl -1.0 {0.917525 0.583445 0.0605344} 0 Cl773 1553 0.0 1
17 {} Cl -1.0 {0.972824 0.638979 0.202944} 0 Cl774 1554 0.0 1
17 {} Cl -1.0 {0.917463 0.583687 0.117387} 7 Cl775 1555 0.0 1
17 {} Cl -1.0 {0.973018 0.639243 0.145643} 7 Cl776 1556 0.0 1
17 {} Cl -1.0 {0.917544 0.583686 0.174377} 0 Cl777 1557 0.0 1
17 {} Cl -1.0 {0.973163 0.63915 0.0891124} 0 Cl778 1558 0.0 1
17 {} Cl -1.0 {0.917002 0.58209 0.231699} 0 Cl779 1559 0.0 1
17 {} Cl -1.0 {0.973182 0.638843 0.0329073} 0 Cl780 1560 0.0 1
11 {} Na+ 1.0 {0.918932 0.695011 0.0306825} 0 Na781 1561 0.0 1
11 {} Na+ 1.0 {0.972126 0.747974 0.231068} 0 Na782 1562 0.0 1
11 {} Na+ 1.0 {0.917307 0.695369 0.0885427} 0 Na783 1563 0.0 1
11 {} Na+ 1.0 {0.972817 0.749733 0.173795} 0 Na784 1564 0.0 1
11 {} Na+ 1.0 {0.917463 0.694799 0.145643} 7 Na785 1565 0.0 1
11 {} Na+ 1.0 {0.973018 0.750354 0.117387} 7 Na786 1566 0.0 1
11 {} Na+ 1.0 {0.917244 0.693916 0.202483} 0 Na787 1567 0.0 1
11 {} Na+ 1.0 {0.972688 0.750874 0.0598693} 0 Na788 1568 0.0 1
11 {} Na+ 1.0 {0.916951 0.69185 0.260622} 0 Na789 1569 0.0 1
11 {} Na+ 1.0 {0.972121 0.750257 0.998444} 0 Na790 1570 0.0 1
17 {} Cl -1.0 {0.915318 0.696005 0.00270196} 0 Cl781 1571 0.0 1
17 {} Cl -1.0 {0.973117 0.749045 0.260221} 0 Cl782 1572 0.0 1
17 {} Cl -1.0 {0.917454 0.695099 0.0606115} 0 Cl783 1573 0.0 1
17 {} Cl -1.0 {0.972792 0.750071 0.202954} 0 Cl784 1574 0.0 1
17 {} Cl -1.0 {0.917463 0.694799 0.117387} 7 Cl785 1575 0.0 1
17 {} Cl -1.0 {0.973018 0.750354 0.145643} 7 Cl786 1576 0.0 1
17 {} Cl -1.0 {0.917246 0.694868 0.174437} 0 Cl787 1577 0.0 1
17 {} Cl -1.0 {0.973172 0.750425 0.0891075} 0 Cl788 1578 0.0 1
17 {} Cl -1.0 {0.917215 0.693784 0.231358} 0 Cl789 1579 0.0 1
17 {} Cl -1.0 {0.97231 0.751243 0.0319549} 0 Cl790 1580 0.0 1
11 {} Na+ 1.0 {0.917312 0.805974 0.0309362} 0 Na791 1581 0.0 1
11 {} Na+ 1.0 {0.971793 0.858999 0.230648} 0 Na792 1582 0.0 1
11 {} Na+ 1.0 {0.91734 0.806394 0.0883651} 0 Na793 1583 0.0 1
11 {} Na+ 1.0 {0.972511 0.860827 0.173634} 0 Na794 1584 0.0 1
11 {} Na+ 1.0 {0.917463 0.80591 0.145643} 7 Na795 1585 0.0 1
11 {} Na+ 1.0 {0.973018 0.861465 0.117387} 7 Na796 1586 0.0 1
11 {} Na+ 1.0 {0.916615 0.804787 0.202473} 0 Na797 1587 0.0 1
11 {} Na+ 1.0 {0.972977 0.862004 0.0595813} 0 Na798 1588 0.0 1
11 {} Na+ 1.0 {0.91658 0.801643 0.258903} 0 Na799 1589 0.0 1
11 {} Na+ 1.0 {0.973627 0.860237 0.00363464} 0 Na800 1590 0.0 1
17 {} Cl -1.0 {0.915519 0.807962 0.00133864} 0 Cl791 1591 0.0 1
17 {} Cl -1.0 {0.972633 0.856974 0.26077} 0 Cl792 1592 0.0 1
17 {} Cl -1.0 {0.917565 0.806329 0.0603832} 0 Cl793 1593 0.0 1
17 {} Cl -1.0 {0.972573 0.861104 0.202988} 0 Cl794 1594 0.0 1
17 {} Cl -1.0 {0.917463 0.80591 0.117387} 7 Cl795 1595 0.0 1
17 {} Cl -1.0 {0.973018 0.861465 0.145643} 7 Cl796 1596 0.0 1
17 {} Cl -1.0 {0.916999 0.805888 0.174524} 0 Cl797 1597 0.0 1
17 {} Cl -1.0 {0.973192 0.861578 0.0890337} 0 Cl798 1598 0.0 1
17 {} Cl -1.0 {0.917168 0.80509 0.231262} 0 Cl799 1599 0.0 1
17 {} Cl -1.0 {0.973139 0.861376 0.0314756} 0 Cl800 1600 0.0 1
11 {} Na+ 1.0 {0.917929 0.918346 0.0306595} 0 Na801 1601 0.0 1
11 {} Na+ 1.0 {0.972418 0.970178 0.23055} 0 Na802 1602 0.0 1
11 {} Na+ 1.0 {0.917419 0.917311 0.0882026} 0 Na803 1603 0.0 1
11 {} Na+ 1.0 {0.972599 0.972146 0.173528} 0 Na804 1604 0.0 1
11 {} Na+ 1.0 {0.917463 0.917021 0.145643} 7 Na805 1605 0.0 1
11 {} Na+ 1.0 {0.973018 0.972576 0.117387} 7 Na806 1606 0.0 1
11 {} Na+ 1.0 {0.916468 0.915875 0.202453} 0 Na807 1607 0.0 1
11 {} Na+ 1.0 {0.973306 0.973378 0.0592993} 0 Na808 1608 0.0 1
11 {} Na+ 1.0 {0.918495 0.912988 0.260496} 0 Na809 1609 0.0 1
11 {} Na+ 1.0 {0.975659 0.9688 0.996116} 0 Na810 1610 0.0 1
17 {} Cl -1.0 {0.917478 0.91439 0.00214738} 0 Cl801 1611 0.0 1
17 {} Cl -1.0 {0.978062 0.967672 0.26058} 0 Cl802 1612 0.0 1
17 {} Cl -1.0 {0.917731 0.917332 0.0601399} 0 Cl803 1613 0.0 1
17 {} Cl -1.0 {0.972368 0.971661 0.202996} 0 Cl804 1614 0.0 1
17 {} Cl -1.0 {0.917463 0.917021 0.117387} 7 Cl805 1615 0.0 1
17 {} Cl -1.0 {0.973018 0.972576 0.145643} 7 Cl806 1616 0.0 1
17 {} Cl -1.0 {0.916902 0.916706 0.174589} 0 Cl807 1617 0.0 1
17 {} Cl -1.0 {0.973112 0.972559 0.0891648} 0 Cl808 1618 0.0 1
17 {} Cl -1.0 {0.917606 0.916376 0.23248} 0 Cl809 1619 0.0 1
17 {} Cl -1.0 {0.973824 0.97232 0.031366} 0 Cl810 1620 0.0 1
3 {} Li+ 1.0 {0.56809 0.324742 0.4324} 0 Li1 1621 0.0 1
3 {} Li+ 1.0 {0.211151 0.0170365 0.617395} 0 Li2 1622 0.0 1
3 {} Li+ 1.0 {0.979288 0.818134 0.371333} 0 Li3 1623 0.0 1
3 {} Li+ 1.0 {0.830787 0.166378 0.31131} 0 Li4 1624 0.0 1
3 {} Li+ 1.0 {0.352549 0.414535 0.481295} 0 Li5 1625 0.0 1
3 {} Li+ 1.0 {0.428976 0.756563 0.928384} 0 Li6 1626 0.0 1
3 {} Li+ 1.0 {0.933776 0.626194 0.622004} 0 Li7 1627 0.0 1
3 {} Li+ 1.0 {0.90811 0.712967 0.390075} 0 Li8 1628 0.0 1
3 {} Li+ 1.0 {0.980757 0.362086 0.743247} 0 Li9 1629 0.0 1
3 {} Li+ 1.0 {0.937572 0.0888693 0.689477} 0 Li10 1630 0.0 1
3 {} Li+ 1.0 {0.501144 0.901736 0.690598} 0 Li11 1631 0.0 1
3 {} Li+ 1.0 {0.757748 0.416214 0.597488} 0 Li12 1632 0.0 1
3 {} Li+ 1.0 {0.764332 0.681986 0.80243} 0 Li13 1633 0.0 1
3 {} Li+ 1.0 {0.406184 0.0699317 0.76457} 0 Li14 1634 0.0 1
19 {} K+ 1.0 {0.481965 0.188133 0.673104} 0 K1 1635 0.0 1
19 {} K+ 1.0 {0.447885 0.66626 0.902648} 0 K2 1636 0.0 1
19 {} K+ 1.0 {0.0694612 0.933033 0.376518} 0 K3 1637 0.0 1
19 {} K+ 1.0 {0.116246 0.758498 0.512645} 0 K4 1638 0.0 1
19 {} K+ 1.0 {0.352545 0.135326 0.412948} 0 K5 1639 0.0 1
19 {} K+ 1.0 {0.35571 0.526929 0.352853} 0 K6 1640 0.0 1
12 {} mg+ 2.0001000000000002 {0.154795 0.976007 0.453678} 0 Mg1 1641 0.0 1
12 {} mg+ 2.0001000000000002 {0.371882 0.842875 0.3635} 0 Mg2 1642 0.0 1
12 {} mg+ 2.0001000000000002 {0.123267 0.0474116 0.690123} 0 Mg3 1643 0.0 1
12 {} mg+ 2.0001000000000002 {0.944618 0.549025 0.793739} 0 Mg4 1644 0.0 1
12 {} mg+ 2.0001000000000002 {0.538741 0.309144 0.380859} 0 Mg5 1645 0.0 1
12 {} mg+ 2.0001000000000002 {0.477108 0.206138 0.818832} 0 Mg6 1646 0.0 1
12 {} mg+ 2.0001000000000002 {0.772857 0.224253 0.520569} 0 Mg7 1647 0.0 1
12 {} mg+ 2.0001000000000002 {0.82343 0.985002 0.868564} 0 Mg8 1648 0.0 1
12 {} mg+ 2.0001000000000002 {0.453933 0.914348 0.415084} 0 Mg9 1649 0.0 1
12 {} mg+ 2.0001000000000002 {0.313068 0.936266 0.821086} 0 Mg10 1650 0.0 1
12 {} mg+ 2.0001000000000002 {0.475905 0.304868 0.767749} 0 Mg11 1651 0.0 1
12 {} mg+ 2.0001000000000002 {0.390409 0.0675988 0.814924} 0 Mg12 1652 0.0 1
12 {} mg+ 2.0001000000000002 {0.985658 0.714515 0.448663} 0 Mg13 1653 0.0 1
12 {} mg+ 2.0001000000000002 {0.645535 0.21151 0.672455} 0 Mg14 1654 0.0 1
12 {} mg+ 2.0001000000000002 {0.553418 0.461129 0.767414} 0 Mg15 1655 0.0 1
12 {} mg+ 2.0001000000000002 {0.130423 0.900532 0.596495} 0 Mg16 1656 0.0 1
12 {} mg+ 2.0001000000000002 {0.372316 0.522358 0.863722} 0 Mg17 1657 0.0 1
12 {} mg+ 2.0001000000000002 {0.624489 0.786633 0.340485} 0 Mg18 1658 0.0 1
12 {} mg+ 2.0001000000000002 {0.936613 0.897284 0.75212} 0 Mg19 1659 0.0 1
12 {} mg+ 2.0001000000000002 {0.960354 0.916996 0.52823} 0 Mg20 1660 0.0 1
12 {} mg+ 2.0001000000000002 {0.840494 0.0759776 0.645882} 0 Mg21 1661 0.0 1
12 {} mg+ 2.0001000000000002 {0.323733 0.287518 0.342999} 0 Mg22 1662 0.0 1
12 {} mg+ 2.0001000000000002 {0.747409 0.0660483 0.505848} 0 Mg23 1663 0.0 1
12 {} mg+ 2.0001000000000002 {0.641186 0.0971922 0.362561} 0 Mg24 1664 0.0 1
12 {} mg+ 2.0001000000000002 {0.659232 0.176917 0.528809} 0 Mg25 1665 0.0 1
12 {} mg+ 2.0001000000000002 {0.185774 0.119109 0.957617} 0 Mg26 1666 0.0 1
12 {} mg+ 2.0001000000000002 {0.180835 0.729691 0.344224} 0 Mg27 1667 0.0 1
12 {} mg+ 2.0001000000000002 {0.1381 0.820035 0.757538} 0 Mg28 1668 0.0 1
12 {} mg+ 2.0001000000000002 {0.369472 0.334334 0.711265} 0 Mg29 1669 0.0 1
12 {} mg+ 2.0001000000000002 {0.27861 0.966128 0.441018} 0 Mg30 1670 0.0 1
12 {} mg+ 2.0001000000000002 {0.542311 0.891001 0.300652} 0 Mg31 1671 0.0 1
12 {} mg+ 2.0001000000000002 {0.834104 0.00473626 0.354582} 0 Mg32 1672 0.0 1
12 {} mg+ 2.0001000000000002 {0.857837 0.610685 0.684329} 0 Mg33 1673 0.0 1
12 {} mg+ 2.0001000000000002 {0.275528 0.0839049 0.490597} 0 Mg34 1674 0.0 1
12 {} mg+ 2.0001000000000002 {0.835991 0.0215415 0.414354} 0 Mg35 1675 0.0 1
12 {} mg+ 2.0001000000000002 {0.101788 0.56785 0.77888} 0 Mg36 1676 0.0 1
12 {} mg+ 2.0001000000000002 {0.95263 0.232327 0.434032} 0 Mg37 1677 0.0 1
12 {} mg+ 2.0001000000000002 {0.365202 0.798506 0.644304} 0 Mg38 1678 0.0 1
12 {} mg+ 2.0001000000000002 {0.133357 0.246095 0.50667} 0 Mg39 1679 0.0 1
12 {} mg+ 2.0001000000000002 {0.10191 0.605443 0.94969} 0 Mg40 1680 0.0 1
12 {} mg+ 2.0001000000000002 {0.782743 0.24164 0.735106} 0 Mg41 1681 0.0 1
12 {} mg+ 2.0001000000000002 {0.841937 0.48515 0.547862} 0 Mg42 1682 0.0 1
12 {} mg+ 2.0001000000000002 {0.044029 0.0390892 0.4963} 0 Mg43 1683 0.0 1
12 {} mg+ 2.0001000000000002 {0.734741 0.440502 0.919753} 0 Mg44 1684 0.0 1
12 {} mg+ 2.0001000000000002 {0.417684 0.0174032 0.855901} 0 Mg45 1685 0.0 1
12 {} mg+ 2.0001000000000002 {0.581359 0.0896257 0.895875} 0 Mg46 1686 0.0 1
12 {} mg+ 2.0001000000000002 {0.903657 0.658028 0.335041} 0 Mg47 1687 0.0 1
12 {} mg+ 2.0001000000000002 {0.862879 0.700277 0.609174} 0 Mg48 1688 0.0 1
12 {} mg+ 2.0001000000000002 {0.170586 0.307877 0.854366} 0 Mg49 1689 0.0 1
12 {} mg+ 2.0001000000000002 {0.704177 0.565062 0.507165} 0 Mg50 1690 0.0 1
12 {} mg+ 2.0001000000000002 {0.658817 0.899572 0.78366} 0 Mg51 1691 0.0 1
12 {} mg+ 2.0001000000000002 {0.455003 0.0910735 0.307099} 0 Mg52 1692 0.0 1
12 {} mg+ 2.0001000000000002 {0.706206 0.888185 0.734049} 0 Mg53 1693 0.0 1
12 {} mg+ 2.0001000000000002 {0.839962 0.933455 0.674824} 0 Mg54 1694 0.0 1
12 {} mg+ 2.0001000000000002 {0.572983 0.348851 0.581598} 0 Mg55 1695 0.0 1
12 {} mg+ 2.0001000000000002 {0.437474 0.987431 0.587101} 0 Mg56 1696 0.0 1
12 {} mg+ 2.0001000000000002 {0.626963 0.271535 0.49944} 0 Mg57 1697 0.0 1
12 {} mg+ 2.0001000000000002 {0.195112 0.531016 0.518759} 0 Mg58 1698 0.0 1
12 {} mg+ 2.0001000000000002 {0.385359 0.173347 0.354879} 0 Mg59 1699 0.0 1
12 {} mg+ 2.0001000000000002 {0.710379 0.971577 0.670593} 0 Mg60 1700 0.0 1
12 {} mg+ 2.0001000000000002 {0.327576 0.145289 0.631766} 0 Mg61 1701 0.0 1
12 {} mg+ 2.0001000000000002 {0.519851 0.352842 0.957724} 0 Mg62 1702 0.0 1
12 {} mg+ 2.0001000000000002 {0.939706 0.416557 0.633991} 0 Mg63 1703 0.0 1
12 {} mg+ 2.0001000000000002 {0.875984 0.42184 0.826867} 0 Mg64 1704 0.0 1
12 {} mg+ 2.0001000000000002 {0.912718 0.569184 0.46836} 0 Mg65 1705 0.0 1
12 {} mg+ 2.0001000000000002 {0.703381 0.445898 0.492671} 0 Mg66 1706 0.0 1
12 {} mg+ 2.0001000000000002 {0.108457 0.365518 0.319307} 0 Mg67 1707 0.0 1
12 {} mg+ 2.0001000000000002 {0.764096 0.241365 0.586972} 0 Mg68 1708 0.0 1
12 {} mg+ 2.0001000000000002 {0.655223 0.198187 0.731791} 0 Mg69 1709 0.0 1
12 {} mg+ 2.0001000000000002 {0.809523 0.923053 0.61124} 0 Mg70 1710 0.0 1
12 {} mg+ 2.0001000000000002 {0.0804186 0.0122644 0.824615} 0 Mg71 1711 0.0 1
12 {} mg+ 2.0001000000000002 {0.525602 0.849631 0.745028} 0 Mg72 1712 0.0 1
12 {} mg+ 2.0001000000000002 {0.444228 0.473111 0.456993} 0 Mg73 1713 0.0 1
12 {} mg+ 2.0001000000000002 {0.253858 0.262946 0.666495} 0 Mg74 1714 0.0 1
12 {} mg+ 2.0001000000000002 {0.413943 0.608459 0.943906} 0 Mg75 1715 0.0 1
12 {} mg+ 2.0001000000000002 {0.306163 0.160223 0.527839} 0 Mg76 1716 0.0 1
12 {} mg+ 2.0001000000000002 {0.0187881 0.0387194 0.423199} 0 Mg77 1717 0.0 1
12 {} mg+ 2.0001000000000002 {0.33867 0.70295 0.32327} 0 Mg78 1718 0.0 1
12 {} mg+ 2.0001000000000002 {0.380011 0.244915 0.608995} 0 Mg79 1719 0.0 1
12 {} mg+ 2.0001000000000002 {0.220797 0.670655 0.761066} 0 Mg80 1720 0.0 1
12 {} mg+ 2.0001000000000002 {0.284303 0.811148 0.705828} 0 Mg81 1721 0.0 1
12 {} mg+ 2.0001000000000002 {0.892513 0.488959 0.928233} 0 Mg82 1722 0.0 1
12 {} mg+ 2.0001000000000002 {0.890864 0.492139 0.433384} 0 Mg83 1723 0.0 1
12 {} mg+ 2.0001000000000002 {0.609767 0.195248 0.412336} 0 Mg84 1724 0.0 1
12 {} mg+ 2.0001000000000002 {0.855009 0.800428 0.479819} 0 Mg85 1725 0.0 1
12 {} mg+ 2.0001000000000002 {0.271464 0.00370228 0.770408} 0 Mg86 1726 0.0 1
12 {} mg+ 2.0001000000000002 {0.718175 0.68441 0.666369} 0 Mg87 1727 0.0 1
12 {} mg+ 2.0001000000000002 {0.273605 0.659124 0.624429} 0 Mg88 1728 0.0 1
12 {} mg+ 2.0001000000000002 {0.00204226 0.73506 0.777556} 0 Mg89 1729 0.0 1
12 {} mg+ 2.0001000000000002 {0.726885 0.669855 0.32331} 0 Mg90 1730 0.0 1
12 {} mg+ 2.0001000000000002 {0.332198 0.348326 0.912197} 0 Mg91 1731 0.0 1
12 {} mg+ 2.0001000000000002 {0.787288 0.604179 0.346187} 0 Mg92 1732 0.0 1
12 {} mg+ 2.0001000000000002 {0.920179 0.867551 0.956789} 0 Mg93 1733 0.0 1
12 {} mg+ 2.0001000000000002 {0.213078 0.767575 0.950747} 0 Mg94 1734 0.0 1
12 {} mg+ 2.0001000000000002 {0.275389 0.287756 0.383326} 0 Mg95 1735 0.0 1
12 {} mg+ 2.0001000000000002 {0.322648 0.258398 0.861176} 0 Mg96 1736 0.0 1
12 {} mg+ 2.0001000000000002 {0.30023 0.613482 0.903062} 0 Mg97 1737 0.0 1
12 {} mg+ 2.0001000000000002 {0.493212 0.506014 0.731543} 0 Mg98 1738 0.0 1
12 {} mg+ 2.0001000000000002 {0.683859 0.756258 0.470223} 0 Mg99 1739 0.0 1
12 {} mg+ 2.0001000000000002 {0.741721 0.338768 0.444125} 0 Mg100 1740 0.0 1
12 {} mg+ 2.0001000000000002 {0.527254 0.485013 0.404358} 0 Mg101 1741 0.0 1
12 {} mg+ 2.0001000000000002 {0.75499 0.13929 0.696378} 0 Mg102 1742 0.0 1
12 {} mg+ 2.0001000000000002 {0.598821 0.663896 0.969565} 0 Mg103 1743 0.0 1
12 {} mg+ 2.0001000000000002 {0.0557187 0.122972 0.313273} 0 Mg104 1744 0.0 1
12 {} mg+ 2.0001000000000002 {0.601839 0.754398 0.801348} 0 Mg105 1745 0.0 1
12 {} mg+ 2.0001000000000002 {0.405311 0.33106 0.432742} 0 Mg106 1746 0.0 1
12 {} mg+ 2.0001000000000002 {0.728623 0.467992 0.383148} 0 Mg107 1747 0.0 1
12 {} mg+ 2.0001000000000002 {0.727201 0.529524 0.821408} 0 Mg108 1748 0.0 1
12 {} mg+ 2.0001000000000002 {0.402141 0.343884 0.666222} 0 Mg109 1749 0.0 1
12 {} mg+ 2.0001000000000002 {0.567706 0.68835 0.765045} 0 Mg110 1750 0.0 1
12 {} mg+ 2.0001000000000002 {0.257232 0.273124 0.757874} 0 Mg111 1751 0.0 1
12 {} mg+ 2.0001000000000002 {0.427146 0.599934 0.773647} 0 Mg112 1752 0.0 1
12 {} mg+ 2.0001000000000002 {0.371239 0.598664 0.490017} 0 Mg113 1753 0.0 1
12 {} mg+ 2.0001000000000002 {0.858942 0.237293 0.640659} 0 Mg114 1754 0.0 1
12 {} mg+ 2.0001000000000002 {0.199644 0.62287 0.726973} 0 Mg115 1755 0.0 1
12 {} mg+ 2.0001000000000002 {0.570434 0.929128 0.355987} 0 Mg116 1756 0.0 1
12 {} mg+ 2.0001000000000002 {0.24472 0.0351386 0.559247} 0 Mg117 1757 0.0 1
12 {} mg+ 2.0001000000000002 {0.649417 0.794009 0.511027} 0 Mg118 1758 0.0 1
12 {} mg+ 2.0001000000000002 {0.521043 0.412401 0.511768} 0 Mg119 1759 0.0 1
12 {} mg+ 2.0001000000000002 {0.0545914 0.971533 0.290454} 0 Mg120 1760 0.0 1
12 {} mg+ 2.0001000000000002 {0.77134 0.570482 0.301584} 0 Mg121 1761 0.0 1
12 {} mg+ 2.0001000000000002 {0.426261 0.238038 0.943094} 0 Mg122 1762 0.0 1
12 {} mg+ 2.0001000000000002 {0.303008 0.232148 0.30401} 0 Mg123 1763 0.0 1
12 {} mg+ 2.0001000000000002 {0.793022 0.214005 0.818076} 0 Mg124 1764 0.0 1
12 {} mg+ 2.0001000000000002 {0.749365 0.0382635 0.302328} 0 Mg125 1765 0.0 1
12 {} mg+ 2.0001000000000002 {0.827767 0.722756 0.769555} 0 Mg126 1766 0.0 1
12 {} mg+ 2.0001000000000002 {0.436461 0.0790847 0.934581} 0 Mg127 1767 0.0 1
12 {} mg+ 2.0001000000000002 {0.917553 0.995837 0.814995} 0 Mg128 1768 0.0 1
12 {} mg+ 2.0001000000000002 {0.0058103 0.527801 0.871896} 0 Mg129 1769 0.0 1
12 {} mg+ 2.0001000000000002 {0.163533 0.269704 0.422152} 0 Mg130 1770 0.0 1
12 {} mg+ 2.0001000000000002 {0.42828 0.87289 0.77452} 0 Mg131 1771 0.0 1
12 {} mg+ 2.0001000000000002 {0.781405 0.128059 0.949085} 0 Mg132 1772 0.0 1
12 {} mg+ 2.0001000000000002 {0.57924 0.936279 0.613286} 0 Mg133 1773 0.0 1
12 {} mg+ 2.0001000000000002 {0.692088 0.352744 0.652054} 0 Mg134 1774 0.0 1
12 {} mg+ 2.0001000000000002 {0.480335 0.0187803 0.46665} 0 Mg135 1775 0.0 1
12 {} mg+ 2.0001000000000002 {0.992525 0.044356 0.742703} 0 Mg136 1776 0.0 1
12 {} mg+ 2.0001000000000002 {0.988862 0.361313 0.56156} 0 Mg137 1777 0.0 1
12 {} mg+ 2.0001000000000002 {0.963552 0.856384 0.84564} 0 Mg138 1778 0.0 1
12 {} mg+ 2.0001000000000002 {0.739208 0.434291 0.707694} 0 Mg139 1779 0.0 1
12 {} mg+ 2.0001000000000002 {0.485999 0.961541 0.531582} 0 Mg140 1780 0.0 1
12 {} mg+ 2.0001000000000002 {0.104163 0.386046 0.471948} 0 Mg141 1781 0.0 1
12 {} mg+ 2.0001000000000002 {0.317353 0.497027 0.731284} 0 Mg142 1782 0.0 1
12 {} mg+ 2.0001000000000002 {0.355161 0.505235 0.5461} 0 Mg143 1783 0.0 1
12 {} mg+ 2.0001000000000002 {0.405939 0.9218 0.909975} 0 Mg144 1784 0.0 1
12 {} mg+ 2.0001000000000002 {0.143367 0.489246 0.572} 0 Mg145 1785 0.0 1
12 {} mg+ 2.0001000000000002 {0.68809 0.568368 0.680891} 0 Mg146 1786 0.0 1
12 {} mg+ 2.0001000000000002 {0.344524 0.347724 0.839138} 0 Mg147 1787 0.0 1
12 {} mg+ 2.0001000000000002 {0.268246 0.880994 0.633205} 0 Mg148 1788 0.0 1
12 {} mg+ 2.0001000000000002 {0.139903 0.684155 0.655136} 0 Mg149 1789 0.0 1
12 {} mg+ 2.0001000000000002 {0.613635 0.577934 0.732138} 0 Mg150 1790 0.0 1
12 {} mg+ 2.0001000000000002 {0.893299 0.345914 0.949084} 0 Mg151 1791 0.0 1
12 {} mg+ 2.0001000000000002 {0.651977 0.811743 0.572143} 0 Mg152 1792 0.0 1
12 {} mg+ 2.0001000000000002 {0.413552 0.410693 0.602481} 0 Mg153 1793 0.0 1
12 {} mg+ 2.0001000000000002 {0.735549 0.526942 0.431486} 0 Mg154 1794 0.0 1
12 {} mg+ 2.0001000000000002 {0.896815 0.336127 0.870308} 0 Mg155 1795 0.0 1
12 {} mg+ 2.0001000000000002 {0.499928 0.435491 0.848242} 0 Mg156 1796 0.0 1
12 {} mg+ 2.0001000000000002 {0.826048 0.796493 0.436075} 0 Mg157 1797 0.0 1
12 {} mg+ 2.0001000000000002 {0.617523 0.602712 0.561892} 0 Mg158 1798 0.0 1
12 {} mg+ 2.0001000000000002 {0.200317 0.850265 0.849197} 0 Mg159 1799 0.0 1
12 {} mg+ 2.0001000000000002 {0.137993 0.935387 0.949585} 0 Mg160 1800 0.0 1
12 {} mg+ 2.0001000000000002 {0.148867 0.497894 0.618528} 0 Mg161 1801 0.0 1
12 {} mg+ 2.0001000000000002 {0.0818018 0.162631 0.543007} 0 Mg162 1802 0.0 1
12 {} mg+ 2.0001000000000002 {0.00514422 0.459712 0.816563} 0 Mg163 1803 0.0 1
12 {} mg+ 2.0001000000000002 {0.929072 0.643981 0.906885} 0 Mg164 1804 0.0 1
12 {} mg+ 2.0001000000000002 {0.704782 0.0999832 0.882119} 0 Mg165 1805 0.0 1
12 {} mg+ 2.0001000000000002 {0.282634 0.941298 0.720504} 0 Mg166 1806 0.0 1
12 {} mg+ 2.0001000000000002 {0.908072 0.215318 0.915375} 0 Mg167 1807 0.0 1
12 {} mg+ 2.0001000000000002 {0.899312 0.163423 0.773261} 0 Mg168 1808 0.0 1
12 {} mg+ 2.0001000000000002 {0.629063 0.312746 0.715844} 0 Mg169 1809 0.0 1
12 {} mg+ 2.0001000000000002 {0.154472 0.932189 0.407412} 0 Mg170 1810 0.0 1
12 {} mg+ 2.0001000000000002 {0.664945 0.964269 0.410269} 0 Mg171 1811 0.0 1
12 {} mg+ 2.0001000000000002 {0.80381 0.651486 0.848999} 0 Mg172 1812 0.0 1
12 {} mg+ 2.0001000000000002 {0.584263 0.904266 0.935606} 0 Mg173 1813 0.0 1
12 {} mg+ 2.0001000000000002 {0.318469 0.767523 0.890298} 0 Mg174 1814 0.0 1
12 {} mg+ 2.0001000000000002 {0.318979 0.896294 0.287213} 0 Mg175 1815 0.0 1
12 {} mg+ 2.0001000000000002 {0.29017 0.130554 0.863243} 0 Mg176 1816 0.0 1
12 {} mg+ 2.0001000000000002 {0.00952806 0.447289 0.319884} 0 Mg177 1817 0.0 1
12 {} mg+ 2.0001000000000002 {0.482579 0.62256 0.312563} 0 Mg178 1818 0.0 1
12 {} mg+ 2.0001000000000002 {0.0262237 0.119987 0.953768} 0 Mg179 1819 0.0 1
12 {} mg+ 2.0001000000000002 {0.0680553 0.49382 0.520418} 0 Mg180 1820 0.0 1
12 {} mg+ 2.0001000000000002 {0.629773 0.586636 0.380004} 0 Mg181 1821 0.0 1
12 {} mg+ 2.0001000000000002 {0.698618 0.768428 0.878088} 0 Mg182 1822 0.0 1
12 {} mg+ 2.0001000000000002 {0.0741034 0.206424 0.468316} 0 Mg183 1823 0.0 1
12 {} mg+ 2.0001000000000002 {0.733851 0.880217 0.547707} 0 Mg184 1824 0.0 1
12 {} mg+ 2.0001000000000002 {0.979014 0.412243 0.459764} 0 Mg185 1825 0.0 1
12 {} mg+ 2.0001000000000002 {0.0676618 0.636844 0.592926} 0 Mg186 1826 0.0 1
12 {} mg+ 2.0001000000000002 {0.789123 0.0330853 0.775891} 0 Mg187 1827 0.0 1
12 {} mg+ 2.0001000000000002 {0.0169422 0.647036 0.647916} 0 Mg188 1828 0.0 1
12 {} mg+ 2.0001000000000002 {0.869859 0.881516 0.357388} 0 Mg189 1829 0.0 1
12 {} mg+ 2.0001000000000002 {0.582198 0.578812 0.895217} 0 Mg190 1830 0.0 1
12 {} mg+ 2.0001000000000002 {0.354329 0.429342 0.310696} 0 Mg191 1831 0.0 1
12 {} mg+ 2.0001000000000002 {0.53912 0.59376 0.480618} 0 Mg192 1832 0.0 1
12 {} mg+ 2.0001000000000002 {0.0321541 0.383672 0.3753} 0 Mg193 1833 0.0 1
12 {} mg+ 2.0001000000000002 {0.341531 0.459803 0.399326} 0 Mg194 1834 0.0 1
12 {} mg+ 2.0001000000000002 {0.0159819 0.815671 0.321083} 0 Mg195 1835 0.0 1
12 {} mg+ 2.0001000000000002 {0.481706 0.701129 0.361514} 0 Mg196 1836 0.0 1
12 {} mg+ 2.0001000000000002 {0.429581 0.688767 0.419383} 0 Mg197 1837 0.0 1
12 {} mg+ 2.0001000000000002 {0.650828 0.00802617 0.708261} 0 Mg198 1838 0.0 1
12 {} mg+ 2.0001000000000002 {0.895544 0.483496 0.718861} 0 Mg199 1839 0.0 1
12 {} mg+ 2.0001000000000002 {0.818806 0.686916 0.531481} 0 Mg200 1840 0.0 1
12 {} mg+ 2.0001000000000002 {0.65201 0.0584815 0.808575} 0 Mg201 1841 0.0 1
12 {} mg+ 2.0001000000000002 {0.634896 0.346289 0.803208} 0 Mg202 1842 0.0 1
12 {} mg+ 2.0001000000000002 {0.0903175 0.746457 0.918962} 0 Mg203 1843 0.0 1
12 {} mg+ 2.0001000000000002 {0.986368 0.616909 0.73251} 0 Mg204 1844 0.0 1
12 {} mg+ 2.0001000000000002 {0.687144 0.495082 0.32231} 0 Mg205 1845 0.0 1
12 {} mg+ 2.0001000000000002 {0.0974397 0.246022 0.666396} 0 Mg206 1846 0.0 1
12 {} mg+ 2.0001000000000002 {0.750899 0.40554 0.763451} 0 Mg207 1847 0.0 1
12 {} mg+ 2.0001000000000002 {0.3665 0.258688 0.549671} 0 Mg208 1848 0.0 1
12 {} mg+ 2.0001000000000002 {0.149901 0.722228 0.866477} 0 Mg209 1849 0.0 1
12 {} mg+ 2.0001000000000002 {0.974729 0.128454 0.852501} 0 Mg210 1850 0.0 1
12 {} mg+ 2.0001000000000002 {0.200142 0.540146 0.83338} 0 Mg211 1851 0.0 1
12 {} mg+ 2.0001000000000002 {0.851802 0.467294 0.310288} 0 Mg212 1852 0.0 1
12 {} mg+ 2.0001000000000002 {0.874355 0.0708238 0.292363} 0 Mg213 1853 0.0 1
12 {} mg+ 2.0001000000000002 {0.150527 0.60383 0.447707} 0 Mg214 1854 0.0 1
12 {} mg+ 2.0001000000000002 {0.218275 0.191471 0.587776} 0 Mg215 1855 0.0 1
12 {} mg+ 2.0001000000000002 {0.486218 0.831303 0.464813} 0 Mg216 1856 0.0 1
12 {} mg+ 2.0001000000000002 {0.160227 0.997327 0.886071} 0 Mg217 1857 0.0 1
12 {} mg+ 2.0001000000000002 {0.679139 0.129372 0.640025} 0 Mg218 1858 0.0 1
12 {} mg+ 2.0001000000000002 {0.277381 0.394919 0.442914} 0 Mg219 1859 0.0 1
12 {} mg+ 2.0001000000000002 {0.287321 0.88771 0.88114} 0 Mg220 1860 0.0 1
12 {} mg+ 2.0001000000000002 {0.0429644 0.852976 0.895164} 0 Mg221 1861 0.0 1
12 {} mg+ 2.0001000000000002 {0.448256 0.0738471 0.725303} 0 Mg222 1862 0.0 1
12 {} mg+ 2.0001000000000002 {0.110364 0.971983 0.780806} 0 Mg223 1863 0.0 1
12 {} mg+ 2.0001000000000002 {0.925174 0.265657 0.701573} 0 Mg224 1864 0.0 1
12 {} mg+ 2.0001000000000002 {0.97349 0.707665 0.507188} 0 Mg225 1865 0.0 1
12 {} mg+ 2.0001000000000002 {0.406497 0.79633 0.299141} 0 Mg226 1866 0.0 1
12 {} mg+ 2.0001000000000002 {0.909955 0.270862 0.354026} 0 Mg227 1867 0.0 1
12 {} mg+ 2.0001000000000002 {0.76964 0.830146 0.781826} 0 Mg228 1868 0.0 1
12 {} mg+ 2.0001000000000002 {0.495813 0.0671344 0.400128} 0 Mg229 1869 0.0 1
12 {} mg+ 2.0001000000000002 {0.446142 0.713587 0.836174} 0 Mg230 1870 0.0 1
12 {} mg+ 2.0001000000000002 {0.81677 0.0757969 0.574939} 0 Mg231 1871 0.0 1
12 {} mg+ 2.0001000000000002 {0.423732 0.969821 0.663696} 0 Mg232 1872 0.0 1
12 {} mg+ 2.0001000000000002 {0.0686607 0.483159 0.730461} 0 Mg233 1873 0.0 1
12 {} mg+ 2.0001000000000002 {0.756639 0.710164 0.730794} 0 Mg234 1874 0.0 1
12 {} mg+ 2.0001000000000002 {0.204052 0.258435 0.349356} 0 Mg235 1875 0.0 1
12 {} mg+ 2.0001000000000002 {0.663771 0.925322 0.842526} 0 Mg236 1876 0.0 1
12 {} mg+ 2.0001000000000002 {0.724025 0.138398 0.396352} 0 Mg237 1877 0.0 1
12 {} mg+ 2.0001000000000002 {0.616613 0.0345766 0.585375} 0 Mg238 1878 0.0 1
12 {} mg+ 2.0001000000000002 {0.323987 0.0349299 0.338525} 0 Mg239 1879 0.0 1
12 {} mg+ 2.0001000000000002 {0.0273082 0.312716 0.518958} 0 Mg240 1880 0.0 1
17 {} Cl -1.0 {0.195114 0.50079 0.890903} 0 Cl1 1881 0.0 1
17 {} Cl -1.0 {0.764925 0.295023 0.489012} 0 Cl2 1882 0.0 1
17 {} Cl -1.0 {0.752065 0.0669101 0.947865} 0 Cl3 1883 0.0 1
17 {} Cl -1.0 {0.621436 0.945608 0.534674} 0 Cl4 1884 0.0 1
17 {} Cl -1.0 {0.11785 0.012568 0.550483} 0 Cl5 1885 0.0 1
17 {} Cl -1.0 {0.992381 0.464765 0.592147} 0 Cl6 1886 0.0 1
17 {} Cl -1.0 {0.418005 0.648678 0.492384} 0 Cl7 1887 0.0 1
17 {} Cl -1.0 {0.520912 0.963781 0.623552} 0 Cl8 1888 0.0 1
17 {} Cl -1.0 {0.927391 0.70604 0.46163} 0 Cl9 1889 0.0 1
17 {} Cl -1.0 {0.935265 0.744658 0.523455} 0 Cl10 1890 0.0 1
17 {} Cl -1.0 {0.922213 0.00738954 0.560305} 0 Cl11 1891 0.0 1
17 {} Cl -1.0 {0.294314 0.197418 0.856175} 0 Cl12 1892 0.0 1
17 {} Cl -1.0 {0.0272607 0.256101 0.728119} 0 Cl13 1893 0.0 1
17 {} Cl -1.0 {0.248169 0.499182 0.844078} 0 Cl14 1894 0.0 1
17 {} Cl -1.0 {0.0560294 0.0386642 0.873967} 0 Cl15 1895 0.0 1
17 {} Cl -1.0 {0.701697 0.136351 0.592633} 0 Cl16 1896 0.0 1
17 {} Cl -1.0 {0.865016 0.471804 0.906541} 0 Cl17 1897 0.0 1
17 {} Cl -1.0 {0.959195 0.708738 0.75964} 0 Cl18 1898 0.0 1
17 {} Cl -1.0 {0.161802 0.929914 0.786775} 0 Cl19 1899 0.0 1
17 {} Cl -1.0 {0.891763 0.410363 0.308523} 0 Cl20 1900 0.0 1
17 {} Cl -1.0 {0.524796 0.216423 0.6114} 0 Cl21 1901 0.0 1
17 {} Cl -1.0 {0.838744 0.149459 0.784492} 0 Cl22 1902 0.0 1
17 {} Cl -1.0 {0.272308 0.872177 0.41024} 0 Cl23 1903 0.0 1
17 {} Cl -1.0 {0.654965 0.474805 0.343695} 0 Cl24 1904 0.0 1
17 {} Cl -1.0 {0.196534 0.0762124 0.823314} 0 Cl25 1905 0.0 1
17 {} Cl -1.0 {0.835226 0.453486 0.43666} 0 Cl26 1906 0.0 1
17 {} Cl -1.0 {0.133068 0.759395 0.769314} 0 Cl27 1907 0.0 1
17 {} Cl -1.0 {0.463212 0.773275 0.476062} 0 Cl28 1908 0.0 1
17 {} Cl -1.0 {0.0760224 0.4333 0.533625} 0 Cl29 1909 0.0 1
17 {} Cl -1.0 {0.0162158 0.233964 0.88999} 0 Cl30 1910 0.0 1
17 {} Cl -1.0 {0.800079 0.275832 0.646496} 0 Cl31 1911 0.0 1
17 {} Cl -1.0 {0.543906 0.013337 0.954197} 0 Cl32 1912 0.0 1
17 {} Cl -1.0 {0.442387 0.452546 0.433172} 0 Cl33 1913 0.0 1
17 {} Cl -1.0 {0.515695 0.653279 0.922556} 0 Cl34 1914 0.0 1
17 {} Cl -1.0 {0.803926 0.130585 0.652695} 0 Cl35 1915 0.0 1
17 {} Cl -1.0 {0.826037 0.118219 0.32785} 0 Cl36 1916 0.0 1
17 {} Cl -1.0 {0.84928 0.959141 0.626577} 0 Cl37 1917 0.0 1
17 {} Cl -1.0 {0.874273 0.10663 0.691088} 0 Cl38 1918 0.0 1
17 {} Cl -1.0 {0.914928 0.815821 0.625759} 0 Cl39 1919 0.0 1
17 {} Cl -1.0 {0.237204 0.216722 0.302315} 0 Cl40 1920 0.0 1
17 {} Cl -1.0 {0.321706 0.674191 0.640708} 0 Cl41 1921 0.0 1
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1 {} hw 0.42799999999999999 {0.20278 0.362177 0.697538} 0 H5394 10552 0.0 1
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1 {} hw 0.42799999999999999 {0.836043 0.742116 0.796462} 0 H5396 10555 0.0 1
8 {} o* -0.85599999999999998 {0.0885086 0.396377 0.372043} 0 O2807 10556 0.0 1
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1 {} hw 0.42799999999999999 {0.101962 0.415725 0.367071} 0 H5398 10558 0.0 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {36.8271 36.8271 102.4 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{36.8271 0 0} {0 36.8271 0} {0 0 102.4}} {{0.0271539165452 0 0} {0 0.0271539165452 0} {0 0 0.009765625}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
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@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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5311 10266 10264 {0 -1 0} 0
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5355 10332 10330 {1 0 0} 0
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5368 10352 10351 {0 1 0} 0
5369 10353 10351 {0 1 0} 0
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5373 10359 10357 {0 0 0} 0
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5389 10383 10381 {0 0 0} 0
5390 10385 10384 {0 -1 0} 0
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5393 10389 10387 {0 0 0} 0
5394 10391 10390 {0 0 0} 0
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5399 10398 10396 {0 0 0} 0
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5430 10445 10444 {0 0 0} 0
5431 10446 10444 {0 0 0} 0
5432 10448 10447 {0 0 0} 0
5433 10449 10447 {0 0 0} 0
5434 10451 10450 {0 0 0} 0
5435 10452 10450 {0 0 0} 0
5436 10454 10453 {0 0 0} 0
5437 10455 10453 {-1 0 0} 0
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5439 10458 10456 {0 0 0} 0
5440 10460 10459 {0 0 0} 0
5441 10461 10459 {0 0 0} 0
5442 10463 10462 {0 0 0} 0
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5444 10466 10465 {1 0 0} 0
5445 10467 10465 {0 0 0} 0
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5447 10470 10468 {0 0 0} 0
5448 10472 10471 {0 0 0} 0
5449 10473 10471 {0 0 0} 0
5450 10475 10474 {0 0 0} 0
5451 10476 10474 {0 0 0} 0
5452 10478 10477 {0 0 0} 0
5453 10479 10477 {0 0 0} 0
5454 10481 10480 {0 0 0} 0
5455 10482 10480 {0 0 0} 0
5456 10484 10483 {0 0 0} 0
5457 10485 10483 {0 0 0} 0
5458 10487 10486 {0 0 0} 0
5459 10488 10486 {0 0 0} 0
5460 10490 10489 {0 0 0} 0
5461 10491 10489 {0 0 0} 0
5462 10493 10492 {0 0 0} 0
5463 10494 10492 {-1 0 0} 0
5464 10496 10495 {0 0 0} 0
5465 10497 10495 {0 0 0} 0
5466 10499 10498 {0 0 0} 0
5467 10500 10498 {0 0 0} 0
5468 10502 10501 {0 0 0} 0
5469 10503 10501 {0 0 0} 0
5470 10505 10504 {0 0 0} 0
5471 10506 10504 {0 0 0} 0
5472 10508 10507 {0 0 0} 0
5473 10509 10507 {0 0 0} 0
5474 10511 10510 {0 0 0} 0
5475 10512 10510 {0 -1 0} 0
5476 10514 10513 {0 0 0} 0
5477 10515 10513 {0 0 0} 0
5478 10517 10516 {0 0 0} 0
5479 10518 10516 {0 0 0} 0
5480 10520 10519 {0 0 0} 0
5481 10521 10519 {0 0 0} 0
5482 10523 10522 {0 0 0} 0
5483 10524 10522 {0 0 0} 0
5484 10526 10525 {0 0 0} 0
5485 10527 10525 {0 0 0} 0
5486 10529 10528 {0 0 0} 0
5487 10530 10528 {0 0 0} 0
5488 10532 10531 {0 0 0} 0
5489 10533 10531 {0 0 0} 0
5490 10535 10534 {0 0 0} 0
5491 10536 10534 {0 0 0} 0
5492 10538 10537 {0 0 0} 0
5493 10539 10537 {0 0 0} 0
5494 10541 10540 {0 0 0} 0
5495 10542 10540 {0 0 0} 0
5496 10544 10543 {0 0 0} 0
5497 10545 10543 {0 0 0} 0
5498 10547 10546 {0 0 0} 0
5499 10548 10546 {0 0 0} 0
5500 10550 10549 {0 0 0} 0
5501 10551 10549 {0 0 0} 0
5502 10553 10552 {0 0 0} 0
5503 10554 10552 {0 0 0} 0
5504 10556 10555 {0 0 0} 0
5505 10557 10555 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
{#65d9f0} {} 0 1 0 0 1 Layer2 Subset_Layer2 atom 0
{#65d9f0} {} 0 1 0 0 1 Li_1 Subset_Li_1 atom 0
{#65d9f0} {} 0 1 0 0 1 K_1 Subset_K_1 atom 0
{#65d9f0} {} 0 1 0 0 1 Mg_1 Subset_Mg_1 atom 0
{#65d9f0} {} 0 1 0 0 1 Cl_1 Subset_Cl_1 atom 0
{#65d9f0} {} 0 1 0 0 1 O(SO4)_1 Subset_O(SO4)_1 atom 0
{#65d9f0} {} 0 1 0 0 1 S(SO4)_1 Subset_S(SO4)_1 atom 0
{#65d9f0} {} 0 1 0 0 1 O(H2O)_1 Subset_O(H2O)_1 atom 0
{#65d9f0} {} 0 1 0 0 1 H(H2O)_1 Subset_H(H2O)_1 atom 0
{#65d9f0} {} 0 1 0 0 1 H2O Subset_H2O atom 0
{#65d9f0} {} 0 1 0 0 1 SO4 Subset_SO4 atom 0
{#65d9f0} {} 0 1 0 0 1 Layer1 Subset_Layer1 atom 0
@end
@Columns Subset_Cl_1
	Atom	reference	Atom
@end
@data
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1893
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1900
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1903
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1905
1906
1907
1908
1909
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1911
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1913
1914
1915
1916
1917
1918
1919
1920
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1924
1925
1926
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1928
1929
1930
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1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
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1973
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1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
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2029
2030
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2032
2033
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2092
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2096
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2099
2100
2101
2102
2103
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2109
2110
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2112
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2115
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2122
2123
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2125
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2136
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2140
2141
2142
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2144
2145
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2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
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2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
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2311
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2313
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2315
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2321
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2325
@end
@Columns Subset_H(H2O)_1
	Atom	reference	Atom
@end
@data
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2496
2498
2499
2501
2502
2504
2505
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2510
2511
2513
2514
2516
2517
2519
2520
2522
2523
2525
2526
2528
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2531
2532
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2535
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2541
2543
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2546
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2564
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2568
2570
2571
2573
2574
2576
2577
2579
2580
2582
2583
2585
2586
2588
2589
2591
2592
2594
2595
2597
2598
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2601
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2604
2606
2607
2609
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2613
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2618
2619
2621
2622
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2625
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2640
2642
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2649
2651
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2658
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2678
2679
2681
2682
2684
2685
2687
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2691
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2699
2700
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2712
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2715
2717
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2720
2721
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2724
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2777
2778
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2787
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2790
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3576
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3579
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3585
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9728
9729
9731
9732
9734
9735
9737
9738
9740
9741
9743
9744
9746
9747
9749
9750
9752
9753
9755
9756
9758
9759
9761
9762
9764
9765
9767
9768
9770
9771
9773
9774
9776
9777
9779
9780
9782
9783
9785
9786
9788
9789
9791
9792
9794
9795
9797
9798
9800
9801
9803
9804
9806
9807
9809
9810
9812
9813
9815
9816
9818
9819
9821
9822
9824
9825
9827
9828
9830
9831
9833
9834
9836
9837
9839
9840
9842
9843
9845
9846
9848
9849
9851
9852
9854
9855
9857
9858
9860
9861
9863
9864
9866
9867
9869
9870
9872
9873
9875
9876
9878
9879
9881
9882
9884
9885
9887
9888
9890
9891
9893
9894
9896
9897
9899
9900
9902
9903
9905
9906
9908
9909
9911
9912
9914
9915
9917
9918
9920
9921
9923
9924
9926
9927
9929
9930
9932
9933
9935
9936
9938
9939
9941
9942
9944
9945
9947
9948
9950
9951
9953
9954
9956
9957
9959
9960
9962
9963
9965
9966
9968
9969
9971
9972
9974
9975
9977
9978
9980
9981
9983
9984
9986
9987
9989
9990
9992
9993
9995
9996
9998
9999
10001
10002
10004
10005
10007
10008
10010
10011
10013
10014
10016
10017
10019
10020
10022
10023
10025
10026
10028
10029
10031
10032
10034
10035
10037
10038
10040
10041
10043
10044
10046
10047
10049
10050
10052
10053
10055
10056
10058
10059
10061
10062
10064
10065
10067
10068
10070
10071
10073
10074
10076
10077
10079
10080
10082
10083
10085
10086
10088
10089
10091
10092
10094
10095
10097
10098
10100
10101
10103
10104
10106
10107
10109
10110
10112
10113
10115
10116
10118
10119
10121
10122
10124
10125
10127
10128
10130
10131
10133
10134
10136
10137
10139
10140
10142
10143
10145
10146
10148
10149
10151
10152
10154
10155
10157
10158
10160
10161
10163
10164
10166
10167
10169
10170
10172
10173
10175
10176
10178
10179
10181
10182
10184
10185
10187
10188
10190
10191
10193
10194
10196
10197
10199
10200
10202
10203
10205
10206
10208
10209
10211
10212
10214
10215
10217
10218
10220
10221
10223
10224
10226
10227
10229
10230
10232
10233
10235
10236
10238
10239
10241
10242
10244
10245
10247
10248
10250
10251
10253
10254
10256
10257
10259
10260
10262
10263
10265
10266
10268
10269
10271
10272
10274
10275
10277
10278
10280
10281
10283
10284
10286
10287
10289
10290
10292
10293
10295
10296
10298
10299
10301
10302
10304
10305
10307
10308
10310
10311
10313
10314
10316
10317
10319
10320
10322
10323
10325
10326
10328
10329
10331
10332
10334
10335
10337
10338
10340
10341
10343
10344
10346
10347
10349
10350
10352
10353
10355
10356
10358
10359
10361
10362
10364
10365
10367
10368
10370
10371
10373
10374
10376
10377
10379
10380
10382
10383
10385
10386
10388
10389
10391
10392
10394
10395
10397
10398
10400
10401
10403
10404
10406
10407
10409
10410
10412
10413
10415
10416
10418
10419
10421
10422
10424
10425
10427
10428
10430
10431
10433
10434
10436
10437
10439
10440
10442
10443
10445
10446
10448
10449
10451
10452
10454
10455
10457
10458
10460
10461
10463
10464
10466
10467
10469
10470
10472
10473
10475
10476
10478
10479
10481
10482
10484
10485
10487
10488
10490
10491
10493
10494
10496
10497
10499
10500
10502
10503
10505
10506
10508
10509
10511
10512
10514
10515
10517
10518
10520
10521
10523
10524
10526
10527
10529
10530
10532
10533
10535
10536
10538
10539
10541
10542
10544
10545
10547
10548
10550
10551
10553
10554
10556
10557
@end
@Columns Subset_H2O
	Atom	reference	Atom
@end
@data
2461
2464
2467
2470
2473
2476
2479
2482
2485
2488
2491
2494
2497
2500
2503
2506
2509
2512
2515
2518
2521
2524
2527
2530
2533
2536
2539
2542
2545
2548
2551
2554
2557
2560
2563
2566
2569
2572
2575
2578
2581
2584
2587
2590
2593
2596
2599
2602
2605
2608
2611
2614
2617
2620
2623
2626
2629
2632
2635
2638
2641
2644
2647
2650
2653
2656
2659
2662
2665
2668
2671
2674
2677
2680
2683
2686
2689
2692
2695
2698
2701
2704
2707
2710
2713
2716
2719
2722
2725
2728
2731
2734
2737
2740
2743
2746
2749
2752
2755
2758
2761
2764
2767
2770
2773
2776
2779
2782
2785
2788
2791
2794
2797
2800
2803
2806
2809
2812
2815
2818
2821
2824
2827
2830
2833
2836
2839
2842
2845
2848
2851
2854
2857
2860
2863
2866
2869
2872
2875
2878
2881
2884
2887
2890
2893
2896
2899
2902
2905
2908
2911
2914
2917
2920
2923
2926
2929
2932
2935
2938
2941
2944
2947
2950
2953
2956
2959
2962
2965
2968
2971
2974
2977
2980
2983
2986
2989
2992
2995
2998
3001
3004
3007
3010
3013
3016
3019
3022
3025
3028
3031
3034
3037
3040
3043
3046
3049
3052
3055
3058
3061
3064
3067
3070
3073
3076
3079
3082
3085
3088
3091
3094
3097
3100
3103
3106
3109
3112
3115
3118
3121
3124
3127
3130
3133
3136
3139
3142
3145
3148
3151
3154
3157
3160
3163
3166
3169
3172
3175
3178
3181
3184
3187
3190
3193
3196
3199
3202
3205
3208
3211
3214
3217
3220
3223
3226
3229
3232
3235
3238
3241
3244
3247
3250
3253
3256
3259
3262
3265
3268
3271
3274
3277
3280
3283
3286
3289
3292
3295
3298
3301
3304
3307
3310
3313
3316
3319
3322
3325
3328
3331
3334
3337
3340
3343
3346
3349
3352
3355
3358
3361
3364
3367
3370
3373
3376
3379
3382
3385
3388
3391
3394
3397
3400
3403
3406
3409
3412
3415
3418
3421
3424
3427
3430
3433
3436
3439
3442
3445
3448
3451
3454
3457
3460
3463
3466
3469
3472
3475
3478
3481
3484
3487
3490
3493
3496
3499
3502
3505
3508
3511
3514
3517
3520
3523
3526
3529
3532
3535
3538
3541
3544
3547
3550
3553
3556
3559
3562
3565
3568
3571
3574
3577
3580
3583
3586
3589
3592
3595
3598
3601
3604
3607
3610
3613
3616
3619
3622
3625
3628
3631
3634
3637
3640
3643
3646
3649
3652
3655
3658
3661
3664
3667
3670
3673
3676
3679
3682
3685
3688
3691
3694
3697
3700
3703
3706
3709
3712
3715
3718
3721
3724
3727
3730
3733
3736
3739
3742
3745
3748
3751
3754
3757
3760
3763
3766
3769
3772
3775
3778
3781
3784
3787
3790
3793
3796
3799
3802
3805
3808
3811
3814
3817
3820
3823
3826
3829
3832
3835
3838
3841
3844
3847
3850
3853
3856
3859
3862
3865
3868
3871
3874
3877
3880
3883
3886
3889
3892
3895
3898
3901
3904
3907
3910
3913
3916
3919
3922
3925
3928
3931
3934
3937
3940
3943
3946
3949
3952
3955
3958
3961
3964
3967
3970
3973
3976
3979
3982
3985
3988
3991
3994
3997
4000
4003
4006
4009
4012
4015
4018
4021
4024
4027
4030
4033
4036
4039
4042
4045
4048
4051
4054
4057
4060
4063
4066
4069
4072
4075
4078
4081
4084
4087
4090
4093
4096
4099
4102
4105
4108
4111
4114
4117
4120
4123
4126
4129
4132
4135
4138
4141
4144
4147
4150
4153
4156
4159
4162
4165
4168
4171
4174
4177
4180
4183
4186
4189
4192
4195
4198
4201
4204
4207
4210
4213
4216
4219
4222
4225
4228
4231
4234
4237
4240
4243
4246
4249
4252
4255
4258
4261
4264
4267
4270
4273
4276
4279
4282
4285
4288
4291
4294
4297
4300
4303
4306
4309
4312
4315
4318
4321
4324
4327
4330
4333
4336
4339
4342
4345
4348
4351
4354
4357
4360
4363
4366
4369
4372
4375
4378
4381
4384
4387
4390
4393
4396
4399
4402
4405
4408
4411
4414
4417
4420
4423
4426
4429
4432
4435
4438
4441
4444
4447
4450
4453
4456
4459
4462
4465
4468
4471
4474
4477
4480
4483
4486
4489
4492
4495
4498
4501
4504
4507
4510
4513
4516
4519
4522
4525
4528
4531
4534
4537
4540
4543
4546
4549
4552
4555
4558
4561
4564
4567
4570
4573
4576
4579
4582
4585
4588
4591
4594
4597
4600
4603
4606
4609
4612
4615
4618
4621
4624
4627
4630
4633
4636
4639
4642
4645
4648
4651
4654
4657
4660
4663
4666
4669
4672
4675
4678
4681
4684
4687
4690
4693
4696
4699
4702
4705
4708
4711
4714
4717
4720
4723
4726
4729
4732
4735
4738
4741
4744
4747
4750
4753
4756
4759
4762
4765
4768
4771
4774
4777
4780
4783
4786
4789
4792
4795
4798
4801
4804
4807
4810
4813
4816
4819
4822
4825
4828
4831
4834
4837
4840
4843
4846
4849
4852
4855
4858
4861
4864
4867
4870
4873
4876
4879
4882
4885
4888
4891
4894
4897
4900
4903
4906
4909
4912
4915
4918
4921
4924
4927
4930
4933
4936
4939
4942
4945
4948
4951
4954
4957
4960
4963
4966
4969
4972
4975
4978
4981
4984
4987
4990
4993
4996
4999
5002
5005
5008
5011
5014
5017
5020
5023
5026
5029
5032
5035
5038
5041
5044
5047
5050
5053
5056
5059
5062
5065
5068
5071
5074
5077
5080
5083
5086
5089
5092
5095
5098
5101
5104
5107
5110
5113
5116
5119
5122
5125
5128
5131
5134
5137
5140
5143
5146
5149
5152
5155
5158
5161
5164
5167
5170
5173
5176
5179
5182
5185
5188
5191
5194
5197
5200
5203
5206
5209
5212
5215
5218
5221
5224
5227
5230
5233
5236
5239
5242
5245
5248
5251
5254
5257
5260
5263
5266
5269
5272
5275
5278
5281
5284
5287
5290
5293
5296
5299
5302
5305
5308
5311
5314
5317
5320
5323
5326
5329
5332
5335
5338
5341
5344
5347
5350
5353
5356
5359
5362
5365
5368
5371
5374
5377
5380
5383
5386
5389
5392
5395
5398
5401
5404
5407
5410
5413
5416
5419
5422
5425
5428
5431
5434
5437
5440
5443
5446
5449
5452
5455
5458
5461
5464
5467
5470
5473
5476
5479
5482
5485
5488
5491
5494
5497
5500
5503
5506
5509
5512
5515
5518
5521
5524
5527
5530
5533
5536
5539
5542
5545
5548
5551
5554
5557
5560
5563
5566
5569
5572
5575
5578
5581
5584
5587
5590
5593
5596
5599
5602
5605
5608
5611
5614
5617
5620
5623
5626
5629
5632
5635
5638
5641
5644
5647
5650
5653
5656
5659
5662
5665
5668
5671
5674
5677
5680
5683
5686
5689
5692
5695
5698
5701
5704
5707
5710
5713
5716
5719
5722
5725
5728
5731
5734
5737
5740
5743
5746
5749
5752
5755
5758
5761
5764
5767
5770
5773
5776
5779
5782
5785
5788
5791
5794
5797
5800
5803
5806
5809
5812
5815
5818
5821
5824
5827
5830
5833
5836
5839
5842
5845
5848
5851
5854
5857
5860
5863
5866
5869
5872
5875
5878
5881
5884
5887
5890
5893
5896
5899
5902
5905
5908
5911
5914
5917
5920
5923
5926
5929
5932
5935
5938
5941
5944
5947
5950
5953
5956
5959
5962
5965
5968
5971
5974
5977
5980
5983
5986
5989
5992
5995
5998
6001
6004
6007
6010
6013
6016
6019
6022
6025
6028
6031
6034
6037
6040
6043
6046
6049
6052
6055
6058
6061
6064
6067
6070
6073
6076
6079
6082
6085
6088
6091
6094
6097
6100
6103
6106
6109
6112
6115
6118
6121
6124
6127
6130
6133
6136
6139
6142
6145
6148
6151
6154
6157
6160
6163
6166
6169
6172
6175
6178
6181
6184
6187
6190
6193
6196
6199
6202
6205
6208
6211
6214
6217
6220
6223
6226
6229
6232
6235
6238
6241
6244
6247
6250
6253
6256
6259
6262
6265
6268
6271
6274
6277
6280
6283
6286
6289
6292
6295
6298
6301
6304
6307
6310
6313
6316
6319
6322
6325
6328
6331
6334
6337
6340
6343
6346
6349
6352
6355
6358
6361
6364
6367
6370
6373
6376
6379
6382
6385
6388
6391
6394
6397
6400
6403
6406
6409
6412
6415
6418
6421
6424
6427
6430
6433
6436
6439
6442
6445
6448
6451
6454
6457
6460
6463
6466
6469
6472
6475
6478
6481
6484
6487
6490
6493
6496
6499
6502
6505
6508
6511
6514
6517
6520
6523
6526
6529
6532
6535
6538
6541
6544
6547
6550
6553
6556
6559
6562
6565
6568
6571
6574
6577
6580
6583
6586
6589
6592
6595
6598
6601
6604
6607
6610
6613
6616
6619
6622
6625
6628
6631
6634
6637
6640
6643
6646
6649
6652
6655
6658
6661
6664
6667
6670
6673
6676
6679
6682
6685
6688
6691
6694
6697
6700
6703
6706
6709
6712
6715
6718
6721
6724
6727
6730
6733
6736
6739
6742
6745
6748
6751
6754
6757
6760
6763
6766
6769
6772
6775
6778
6781
6784
6787
6790
6793
6796
6799
6802
6805
6808
6811
6814
6817
6820
6823
6826
6829
6832
6835
6838
6841
6844
6847
6850
6853
6856
6859
6862
6865
6868
6871
6874
6877
6880
6883
6886
6889
6892
6895
6898
6901
6904
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@end
@Columns Subset_K_1
	Atom	reference	Atom
@end
@data
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@end
@Columns Subset_Layer1
	Atom	reference	Atom
@end
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@end
@Columns Subset_Layer2
	Atom	reference	Atom
@end
@data
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1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
@end
@Columns Subset_Li_1
	Atom	reference	Atom
@end
@data
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
@end
@Columns Subset_Mg_1
	Atom	reference	Atom
@end
@data
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
@end
@Columns Subset_O(H2O)_1
	Atom	reference	Atom
@end
@data
2461
2464
2467
2470
2473
2476
2479
2482
2485
2488
2491
2494
2497
2500
2503
2506
2509
2512
2515
2518
2521
2524
2527
2530
2533
2536
2539
2542
2545
2548
2551
2554
2557
2560
2563
2566
2569
2572
2575
2578
2581
2584
2587
2590
2593
2596
2599
2602
2605
2608
2611
2614
2617
2620
2623
2626
2629
2632
2635
2638
2641
2644
2647
2650
2653
2656
2659
2662
2665
2668
2671
2674
2677
2680
2683
2686
2689
2692
2695
2698
2701
2704
2707
2710
2713
2716
2719
2722
2725
2728
2731
2734
2737
2740
2743
2746
2749
2752
2755
2758
2761
2764
2767
2770
2773
2776
2779
2782
2785
2788
2791
2794
2797
2800
2803
2806
2809
2812
2815
2818
2821
2824
2827
2830
2833
2836
2839
2842
2845
2848
2851
2854
2857
2860
2863
2866
2869
2872
2875
2878
2881
2884
2887
2890
2893
2896
2899
2902
2905
2908
2911
2914
2917
2920
2923
2926
2929
2932
2935
2938
2941
2944
2947
2950
2953
2956
2959
2962
2965
2968
2971
2974
2977
2980
2983
2986
2989
2992
2995
2998
3001
3004
3007
3010
3013
3016
3019
3022
3025
3028
3031
3034
3037
3040
3043
3046
3049
3052
3055
3058
3061
3064
3067
3070
3073
3076
3079
3082
3085
3088
3091
3094
3097
3100
3103
3106
3109
3112
3115
3118
3121
3124
3127
3130
3133
3136
3139
3142
3145
3148
3151
3154
3157
3160
3163
3166
3169
3172
3175
3178
3181
3184
3187
3190
3193
3196
3199
3202
3205
3208
3211
3214
3217
3220
3223
3226
3229
3232
3235
3238
3241
3244
3247
3250
3253
3256
3259
3262
3265
3268
3271
3274
3277
3280
3283
3286
3289
3292
3295
3298
3301
3304
3307
3310
3313
3316
3319
3322
3325
3328
3331
3334
3337
3340
3343
3346
3349
3352
3355
3358
3361
3364
3367
3370
3373
3376
3379
3382
3385
3388
3391
3394
3397
3400
3403
3406
3409
3412
3415
3418
3421
3424
3427
3430
3433
3436
3439
3442
3445
3448
3451
3454
3457
3460
3463
3466
3469
3472
3475
3478
3481
3484
3487
3490
3493
3496
3499
3502
3505
3508
3511
3514
3517
3520
3523
3526
3529
3532
3535
3538
3541
3544
3547
3550
3553
3556
3559
3562
3565
3568
3571
3574
3577
3580
3583
3586
3589
3592
3595
3598
3601
3604
3607
3610
3613
3616
3619
3622
3625
3628
3631
3634
3637
3640
3643
3646
3649
3652
3655
3658
3661
3664
3667
3670
3673
3676
3679
3682
3685
3688
3691
3694
3697
3700
3703
3706
3709
3712
3715
3718
3721
3724
3727
3730
3733
3736
3739
3742
3745
3748
3751
3754
3757
3760
3763
3766
3769
3772
3775
3778
3781
3784
3787
3790
3793
3796
3799
3802
3805
3808
3811
3814
3817
3820
3823
3826
3829
3832
3835
3838
3841
3844
3847
3850
3853
3856
3859
3862
3865
3868
3871
3874
3877
3880
3883
3886
3889
3892
3895
3898
3901
3904
3907
3910
3913
3916
3919
3922
3925
3928
3931
3934
3937
3940
3943
3946
3949
3952
3955
3958
3961
3964
3967
3970
3973
3976
3979
3982
3985
3988
3991
3994
3997
4000
4003
4006
4009
4012
4015
4018
4021
4024
4027
4030
4033
4036
4039
4042
4045
4048
4051
4054
4057
4060
4063
4066
4069
4072
4075
4078
4081
4084
4087
4090
4093
4096
4099
4102
4105
4108
4111
4114
4117
4120
4123
4126
4129
4132
4135
4138
4141
4144
4147
4150
4153
4156
4159
4162
4165
4168
4171
4174
4177
4180
4183
4186
4189
4192
4195
4198
4201
4204
4207
4210
4213
4216
4219
4222
4225
4228
4231
4234
4237
4240
4243
4246
4249
4252
4255
4258
4261
4264
4267
4270
4273
4276
4279
4282
4285
4288
4291
4294
4297
4300
4303
4306
4309
4312
4315
4318
4321
4324
4327
4330
4333
4336
4339
4342
4345
4348
4351
4354
4357
4360
4363
4366
4369
4372
4375
4378
4381
4384
4387
4390
4393
4396
4399
4402
4405
4408
4411
4414
4417
4420
4423
4426
4429
4432
4435
4438
4441
4444
4447
4450
4453
4456
4459
4462
4465
4468
4471
4474
4477
4480
4483
4486
4489
4492
4495
4498
4501
4504
4507
4510
4513
4516
4519
4522
4525
4528
4531
4534
4537
4540
4543
4546
4549
4552
4555
4558
4561
4564
4567
4570
4573
4576
4579
4582
4585
4588
4591
4594
4597
4600
4603
4606
4609
4612
4615
4618
4621
4624
4627
4630
4633
4636
4639
4642
4645
4648
4651
4654
4657
4660
4663
4666
4669
4672
4675
4678
4681
4684
4687
4690
4693
4696
4699
4702
4705
4708
4711
4714
4717
4720
4723
4726
4729
4732
4735
4738
4741
4744
4747
4750
4753
4756
4759
4762
4765
4768
4771
4774
4777
4780
4783
4786
4789
4792
4795
4798
4801
4804
4807
4810
4813
4816
4819
4822
4825
4828
4831
4834
4837
4840
4843
4846
4849
4852
4855
4858
4861
4864
4867
4870
4873
4876
4879
4882
4885
4888
4891
4894
4897
4900
4903
4906
4909
4912
4915
4918
4921
4924
4927
4930
4933
4936
4939
4942
4945
4948
4951
4954
4957
4960
4963
4966
4969
4972
4975
4978
4981
4984
4987
4990
4993
4996
4999
5002
5005
5008
5011
5014
5017
5020
5023
5026
5029
5032
5035
5038
5041
5044
5047
5050
5053
5056
5059
5062
5065
5068
5071
5074
5077
5080
5083
5086
5089
5092
5095
5098
5101
5104
5107
5110
5113
5116
5119
5122
5125
5128
5131
5134
5137
5140
5143
5146
5149
5152
5155
5158
5161
5164
5167
5170
5173
5176
5179
5182
5185
5188
5191
5194
5197
5200
5203
5206
5209
5212
5215
5218
5221
5224
5227
5230
5233
5236
5239
5242
5245
5248
5251
5254
5257
5260
5263
5266
5269
5272
5275
5278
5281
5284
5287
5290
5293
5296
5299
5302
5305
5308
5311
5314
5317
5320
5323
5326
5329
5332
5335
5338
5341
5344
5347
5350
5353
5356
5359
5362
5365
5368
5371
5374
5377
5380
5383
5386
5389
5392
5395
5398
5401
5404
5407
5410
5413
5416
5419
5422
5425
5428
5431
5434
5437
5440
5443
5446
5449
5452
5455
5458
5461
5464
5467
5470
5473
5476
5479
5482
5485
5488
5491
5494
5497
5500
5503
5506
5509
5512
5515
5518
5521
5524
5527
5530
5533
5536
5539
5542
5545
5548
5551
5554
5557
5560
5563
5566
5569
5572
5575
5578
5581
5584
5587
5590
5593
5596
5599
5602
5605
5608
5611
5614
5617
5620
5623
5626
5629
5632
5635
5638
5641
5644
5647
5650
5653
5656
5659
5662
5665
5668
5671
5674
5677
5680
5683
5686
5689
5692
5695
5698
5701
5704
5707
5710
5713
5716
5719
5722
5725
5728
5731
5734
5737
5740
5743
5746
5749
5752
5755
5758
5761
5764
5767
5770
5773
5776
5779
5782
5785
5788
5791
5794
5797
5800
5803
5806
5809
5812
5815
5818
5821
5824
5827
5830
5833
5836
5839
5842
5845
5848
5851
5854
5857
5860
5863
5866
5869
5872
5875
5878
5881
5884
5887
5890
5893
5896
5899
5902
5905
5908
5911
5914
5917
5920
5923
5926
5929
5932
5935
5938
5941
5944
5947
5950
5953
5956
5959
5962
5965
5968
5971
5974
5977
5980
5983
5986
5989
5992
5995
5998
6001
6004
6007
6010
6013
6016
6019
6022
6025
6028
6031
6034
6037
6040
6043
6046
6049
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6058
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6064
6067
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6073
6076
6079
6082
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6091
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6106
6109
6112
6115
6118
6121
6124
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6130
6133
6136
6139
6142
6145
6148
6151
6154
6157
6160
6163
6166
6169
6172
6175
6178
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6193
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6202
6205
6208
6211
6214
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6220
6223
6226
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6232
6235
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6253
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6265
6268
6271
6274
6277
6280
6283
6286
6289
6292
6295
6298
6301
6304
6307
6310
6313
6316
6319
6322
6325
6328
6331
6334
6337
6340
6343
6346
6349
6352
6355
6358
6361
6364
6367
6370
6373
6376
6379
6382
6385
6388
6391
6394
6397
6400
6403
6406
6409
6412
6415
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6421
6424
6427
6430
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6502
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6511
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6568
6571
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6580
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6601
6604
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6610
6613
6616
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6622
6625
6628
6631
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6637
6640
6643
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6655
6658
6661
6664
6667
6670
6673
6676
6679
6682
6685
6688
6691
6694
6697
6700
6703
6706
6709
6712
6715
6718
6721
6724
6727
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6736
6739
6742
6745
6748
6751
6754
6757
6760
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6802
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6811
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6817
6820
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6826
6829
6832
6835
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6844
6847
6850
6853
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6859
6862
6865
6868
6871
6874
6877
6880
6883
6886
6889
6892
6895
6898
6901
6904
6907
6910
6913
6916
6919
6922
6925
6928
6931
6934
6937
6940
6943
6946
6949
6952
6955
6958
6961
6964
6967
6970
6973
6976
6979
6982
6985
6988
6991
6994
6997
7000
7003
7006
7009
7012
7015
7018
7021
7024
7027
7030
7033
7036
7039
7042
7045
7048
7051
7054
7057
7060
7063
7066
7069
7072
7075
7078
7081
7084
7087
7090
7093
7096
7099
7102
7105
7108
7111
7114
7117
7120
7123
7126
7129
7132
7135
7138
7141
7144
7147
7150
7153
7156
7159
7162
7165
7168
7171
7174
7177
7180
7183
7186
7189
7192
7195
7198
7201
7204
7207
7210
7213
7216
7219
7222
7225
7228
7231
7234
7237
7240
7243
7246
7249
7252
7255
7258
7261
7264
7267
7270
7273
7276
7279
7282
7285
7288
7291
7294
7297
7300
7303
7306
7309
7312
7315
7318
7321
7324
7327
7330
7333
7336
7339
7342
7345
7348
7351
7354
7357
7360
7363
7366
7369
7372
7375
7378
7381
7384
7387
7390
7393
7396
7399
7402
7405
7408
7411
7414
7417
7420
7423
7426
7429
7432
7435
7438
7441
7444
7447
7450
7453
7456
7459
7462
7465
7468
7471
7474
7477
7480
7483
7486
7489
7492
7495
7498
7501
7504
7507
7510
7513
7516
7519
7522
7525
7528
7531
7534
7537
7540
7543
7546
7549
7552
7555
7558
7561
7564
7567
7570
7573
7576
7579
7582
7585
7588
7591
7594
7597
7600
7603
7606
7609
7612
7615
7618
7621
7624
7627
7630
7633
7636
7639
7642
7645
7648
7651
7654
7657
7660
7663
7666
7669
7672
7675
7678
7681
7684
7687
7690
7693
7696
7699
7702
7705
7708
7711
7714
7717
7720
7723
7726
7729
7732
7735
7738
7741
7744
7747
7750
7753
7756
7759
7762
7765
7768
7771
7774
7777
7780
7783
7786
7789
7792
7795
7798
7801
7804
7807
7810
7813
7816
7819
7822
7825
7828
7831
7834
7837
7840
7843
7846
7849
7852
7855
7858
7861
7864
7867
7870
7873
7876
7879
7882
7885
7888
7891
7894
7897
7900
7903
7906
7909
7912
7915
7918
7921
7924
7927
7930
7933
7936
7939
7942
7945
7948
7951
7954
7957
7960
7963
7966
7969
7972
7975
7978
7981
7984
7987
7990
7993
7996
7999
8002
8005
8008
8011
8014
8017
8020
8023
8026
8029
8032
8035
8038
8041
8044
8047
8050
8053
8056
8059
8062
8065
8068
8071
8074
8077
8080
8083
8086
8089
8092
8095
8098
8101
8104
8107
8110
8113
8116
8119
8122
8125
8128
8131
8134
8137
8140
8143
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8155
8158
8161
8164
8167
8170
8173
8176
8179
8182
8185
8188
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8194
8197
8200
8203
8206
8209
8212
8215
8218
8221
8224
8227
8230
8233
8236
8239
8242
8245
8248
8251
8254
8257
8260
8263
8266
8269
8272
8275
8278
8281
8284
8287
8290
8293
8296
8299
8302
8305
8308
8311
8314
8317
8320
8323
8326
8329
8332
8335
8338
8341
8344
8347
8350
8353
8356
8359
8362
8365
8368
8371
8374
8377
8380
8383
8386
8389
8392
8395
8398
8401
8404
8407
8410
8413
8416
8419
8422
8425
8428
8431
8434
8437
8440
8443
8446
8449
8452
8455
8458
8461
8464
8467
8470
8473
8476
8479
8482
8485
8488
8491
8494
8497
8500
8503
8506
8509
8512
8515
8518
8521
8524
8527
8530
8533
8536
8539
8542
8545
8548
8551
8554
8557
8560
8563
8566
8569
8572
8575
8578
8581
8584
8587
8590
8593
8596
8599
8602
8605
8608
8611
8614
8617
8620
8623
8626
8629
8632
8635
8638
8641
8644
8647
8650
8653
8656
8659
8662
8665
8668
8671
8674
8677
8680
8683
8686
8689
8692
8695
8698
8701
8704
8707
8710
8713
8716
8719
8722
8725
8728
8731
8734
8737
8740
8743
8746
8749
8752
8755
8758
8761
8764
8767
8770
8773
8776
8779
8782
8785
8788
8791
8794
8797
8800
8803
8806
8809
8812
8815
8818
8821
8824
8827
8830
8833
8836
8839
8842
8845
8848
8851
8854
8857
8860
8863
8866
8869
8872
8875
8878
8881
8884
8887
8890
8893
8896
8899
8902
8905
8908
8911
8914
8917
8920
8923
8926
8929
8932
8935
8938
8941
8944
8947
8950
8953
8956
8959
8962
8965
8968
8971
8974
8977
8980
8983
8986
8989
8992
8995
8998
9001
9004
9007
9010
9013
9016
9019
9022
9025
9028
9031
9034
9037
9040
9043
9046
9049
9052
9055
9058
9061
9064
9067
9070
9073
9076
9079
9082
9085
9088
9091
9094
9097
9100
9103
9106
9109
9112
9115
9118
9121
9124
9127
9130
9133
9136
9139
9142
9145
9148
9151
9154
9157
9160
9163
9166
9169
9172
9175
9178
9181
9184
9187
9190
9193
9196
9199
9202
9205
9208
9211
9214
9217
9220
9223
9226
9229
9232
9235
9238
9241
9244
9247
9250
9253
9256
9259
9262
9265
9268
9271
9274
9277
9280
9283
9286
9289
9292
9295
9298
9301
9304
9307
9310
9313
9316
9319
9322
9325
9328
9331
9334
9337
9340
9343
9346
9349
9352
9355
9358
9361
9364
9367
9370
9373
9376
9379
9382
9385
9388
9391
9394
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9400
9403
9406
9409
9412
9415
9418
9421
9424
9427
9430
9433
9436
9439
9442
9445
9448
9451
9454
9457
9460
9463
9466
9469
9472
9475
9478
9481
9484
9487
9490
9493
9496
9499
9502
9505
9508
9511
9514
9517
9520
9523
9526
9529
9532
9535
9538
9541
9544
9547
9550
9553
9556
9559
9562
9565
9568
9571
9574
9577
9580
9583
9586
9589
9592
9595
9598
9601
9604
9607
9610
9613
9616
9619
9622
9625
9628
9631
9634
9637
9640
9643
9646
9649
9652
9655
9658
9661
9664
9667
9670
9673
9676
9679
9682
9685
9688
9691
9694
9697
9700
9703
9706
9709
9712
9715
9718
9721
9724
9727
9730
9733
9736
9739
9742
9745
9748
9751
9754
9757
9760
9763
9766
9769
9772
9775
9778
9781
9784
9787
9790
9793
9796
9799
9802
9805
9808
9811
9814
9817
9820
9823
9826
9829
9832
9835
9838
9841
9844
9847
9850
9853
9856
9859
9862
9865
9868
9871
9874
9877
9880
9883
9886
9889
9892
9895
9898
9901
9904
9907
9910
9913
9916
9919
9922
9925
9928
9931
9934
9937
9940
9943
9946
9949
9952
9955
9958
9961
9964
9967
9970
9973
9976
9979
9982
9985
9988
9991
9994
9997
10000
10003
10006
10009
10012
10015
10018
10021
10024
10027
10030
10033
10036
10039
10042
10045
10048
10051
10054
10057
10060
10063
10066
10069
10072
10075
10078
10081
10084
10087
10090
10093
10096
10099
10102
10105
10108
10111
10114
10117
10120
10123
10126
10129
10132
10135
10138
10141
10144
10147
10150
10153
10156
10159
10162
10165
10168
10171
10174
10177
10180
10183
10186
10189
10192
10195
10198
10201
10204
10207
10210
10213
10216
10219
10222
10225
10228
10231
10234
10237
10240
10243
10246
10249
10252
10255
10258
10261
10264
10267
10270
10273
10276
10279
10282
10285
10288
10291
10294
10297
10300
10303
10306
10309
10312
10315
10318
10321
10324
10327
10330
10333
10336
10339
10342
10345
10348
10351
10354
10357
10360
10363
10366
10369
10372
10375
10378
10381
10384
10387
10390
10393
10396
10399
10402
10405
10408
10411
10414
10417
10420
10423
10426
10429
10432
10435
10438
10441
10444
10447
10450
10453
10456
10459
10462
10465
10468
10471
10474
10477
10480
10483
10486
10489
10492
10495
10498
10501
10504
10507
10510
10513
10516
10519
10522
10525
10528
10531
10534
10537
10540
10543
10546
10549
10552
10555
@end
@Columns Subset_O(SO4)_1
	Atom	reference	Atom
@end
@data
2327
2328
2329
2330
2332
2333
2334
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2337
2338
2339
2340
2342
2343
2344
2345
2347
2348
2349
2350
2352
2353
2354
2355
2357
2358
2359
2360
2362
2363
2364
2365
2367
2368
2369
2370
2372
2373
2374
2375
2377
2378
2379
2380
2382
2383
2384
2385
2387
2388
2389
2390
2392
2393
2394
2395
2397
2398
2399
2400
2402
2403
2404
2405
2407
2408
2409
2410
2412
2413
2414
2415
2417
2418
2419
2420
2422
2423
2424
2425
2427
2428
2429
2430
2432
2433
2434
2435
2437
2438
2439
2440
2442
2443
2444
2445
2447
2448
2449
2450
2452
2453
2454
2455
2457
2458
2459
2460
@end
@Columns Subset_S(SO4)_1
	Atom	reference	Atom
@end
@data
2326
2331
2336
2341
2346
2351
2356
2361
2366
2371
2376
2381
2386
2391
2396
2401
2406
2411
2416
2421
2426
2431
2436
2441
2446
2451
2456
@end
@Columns Subset_SO4
	Atom	reference	Atom
@end
@data
2326
2331
2336
2341
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2376
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2391
2396
2401
2406
2411
2416
2421
2426
2431
2436
2441
2446
2451
2456
2327
2328
2329
2330
2332
2333
2334
2335
2337
2338
2339
2340
2342
2343
2344
2345
2347
2348
2349
2350
2352
2353
2354
2355
2357
2358
2359
2360
2362
2363
2364
2365
2367
2368
2369
2370
2372
2373
2374
2375
2377
2378
2379
2380
2382
2383
2384
2385
2387
2388
2389
2390
2392
2393
2394
2395
2397
2398
2399
2400
2402
2403
2404
2405
2407
2408
2409
2410
2412
2413
2414
2415
2417
2418
2419
2420
2422
2423
2424
2425
2427
2428
2429
2430
2432
2433
2434
2435
2437
2438
2439
2440
2442
2443
2444
2445
2447
2448
2449
2450
2452
2453
2454
2455
2457
2458
2459
2460
@end