#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
12 {} mg+ 2.0001000000000002 {0.00501568 0.989464 0.11183} 0 Mg1 1 0.0 1
12 {} mg+ 2.0001000000000002 {0.952924 0.245109 0.111168} 0 Mg2 2 0.0 1
12 {} mg+ 2.0001000000000002 {0.102919 0.99957 0.0551695} 7 Mg3 3 0.0 1
12 {} mg+ 2.0001000000000002 {0.999861 0.497067 0.18703} 0 Mg4 4 0.0 1
12 {} mg+ 2.0001000000000002 {0.0495233 0.245032 0.0520807} 7 Mg5 5 0.0 1
12 {} mg+ 2.0001000000000002 {0.0543663 0.241671 0.178077} 0 Mg6 6 0.0 1
12 {} mg+ 2.0001000000000002 {0.178418 0.120017 0.115659} 0 Mg7 7 0.0 1
12 {} mg+ 2.0001000000000002 {0.126634 0.370658 0.117535} 0 Mg8 8 0.0 1
12 {} mg+ 2.0001000000000002 {0.0765551 0.122673 0.0479659} 7 Mg9 9 0.0 1
12 {} mg+ 2.0001000000000002 {0.0779626 0.11887 0.175675} 0 Mg10 10 0.0 1
12 {} mg+ 2.0001000000000002 {0.0319499 0.370558 0.053776} 7 Mg11 11 0.0 1
12 {} mg+ 2.0001000000000002 {0.0232316 0.370388 0.178273} 0 Mg12 12 0.0 1
12 {} mg+ 2.0001000000000002 {0.90753 0.488955 0.114135} 0 Mg13 13 0.0 1
12 {} mg+ 2.0001000000000002 {0.856719 0.736835 0.116771} 0 Mg14 14 0.0 1
12 {} mg+ 2.0001000000000002 {0.00881093 0.49169 0.0550836} 7 Mg15 15 0.0 1
12 {} mg+ 2.0001000000000002 {0.900046 0.996534 0.170932} 0 Mg16 16 0.0 1
12 {} mg+ 2.0001000000000002 {0.955199 0.736642 0.0520807} 7 Mg17 17 0.0 1
12 {} mg+ 2.0001000000000002 {0.961453 0.738382 0.175417} 0 Mg18 18 0.0 1
12 {} mg+ 2.0001000000000002 {0.0792848 0.608253 0.1161} 0 Mg19 19 0.0 1
12 {} mg+ 2.0001000000000002 {0.0361768 0.865333 0.116309} 0 Mg20 20 0.0 1
12 {} mg+ 2.0001000000000002 {0.98223 0.614284 0.0479658} 7 Mg21 21 0.0 1
12 {} mg+ 2.0001000000000002 {0.98237 0.616526 0.174637} 0 Mg22 22 0.0 1
12 {} mg+ 2.0001000000000002 {0.93763 0.862165 0.0537752} 7 Mg23 23 0.0 1
12 {} mg+ 2.0001000000000002 {0.935952 0.857439 0.180482} 0 Mg24 24 0.0 1
12 {} mg+ 2.0001000000000002 {0.204981 0.992235 0.117148} 0 Mg25 25 0.0 1
12 {} mg+ 2.0001000000000002 {0.150669 0.244359 0.112685} 0 Mg26 26 0.0 1
12 {} mg+ 2.0001000000000002 {0.302919 0.99957 0.0551695} 7 Mg27 27 0.0 1
12 {} mg+ 2.0001000000000002 {0.21173 0.486266 0.181443} 0 Mg28 28 0.0 1
12 {} mg+ 2.0001000000000002 {0.249523 0.245032 0.0520807} 7 Mg29 29 0.0 1
12 {} mg+ 2.0001000000000002 {0.248584 0.24341 0.173871} 0 Mg30 30 0.0 1
12 {} mg+ 2.0001000000000002 {0.374977 0.120881 0.116885} 0 Mg31 31 0.0 1
12 {} mg+ 2.0001000000000002 {0.331938 0.366781 0.117857} 0 Mg32 32 0.0 1
12 {} mg+ 2.0001000000000002 {0.276555 0.122673 0.0479659} 7 Mg33 33 0.0 1
12 {} mg+ 2.0001000000000002 {0.270795 0.122664 0.176868} 0 Mg34 34 0.0 1
12 {} mg+ 2.0001000000000002 {0.23195 0.370558 0.053776} 7 Mg35 35 0.0 1
12 {} mg+ 2.0001000000000002 {0.225462 0.367276 0.180327} 0 Mg36 36 0.0 1
12 {} mg+ 2.0001000000000002 {0.103798 0.494997 0.116474} 0 Mg37 37 0.0 1
12 {} mg+ 2.0001000000000002 {0.0580111 0.734963 0.110824} 0 Mg38 38 0.0 1
12 {} mg+ 2.0001000000000002 {0.208811 0.49169 0.0550836} 7 Mg39 39 0.0 1
12 {} mg+ 2.0001000000000002 {0.100872 0.995229 0.174072} 0 Mg40 40 0.0 1
12 {} mg+ 2.0001000000000002 {0.155199 0.736642 0.0520807} 7 Mg41 41 0.0 1
12 {} mg+ 2.0001000000000002 {0.157519 0.733689 0.17764} 0 Mg42 42 0.0 1
12 {} mg+ 2.0001000000000002 {0.28039 0.615184 0.115217} 0 Mg43 43 0.0 1
12 {} mg+ 2.0001000000000002 {0.238845 0.861045 0.118086} 0 Mg44 44 0.0 1
12 {} mg+ 2.0001000000000002 {0.18223 0.614284 0.0479658} 7 Mg45 45 0.0 1
12 {} mg+ 2.0001000000000002 {0.179132 0.619125 0.172895} 0 Mg46 46 0.0 1
12 {} mg+ 2.0001000000000002 {0.13763 0.862165 0.0537752} 7 Mg47 47 0.0 1
12 {} mg+ 2.0001000000000002 {0.132676 0.854949 0.178535} 0 Mg48 48 0.0 1
12 {} mg+ 2.0001000000000002 {0.418424 0.995414 0.143818} 0 Mg49 49 0.0 1
12 {} mg+ 2.0001000000000002 {0.353749 0.241611 0.113951} 0 Mg50 50 0.0 1
12 {} mg+ 2.0001000000000002 {0.502919 0.99957 0.0551695} 7 Mg51 51 0.0 1
12 {} mg+ 2.0001000000000002 {0.400321 0.493359 0.174508} 0 Mg52 52 0.0 1
12 {} mg+ 2.0001000000000002 {0.449523 0.245032 0.0520807} 7 Mg53 53 0.0 1
12 {} mg+ 2.0001000000000002 {0.454803 0.245944 0.180037} 0 Mg54 54 0.0 1
12 {} mg+ 2.0001000000000002 {0.573429 0.116188 0.120812} 0 Mg55 55 0.0 1
12 {} mg+ 2.0001000000000002 {0.531424 0.372052 0.117812} 0 Mg56 56 0.0 1
12 {} mg+ 2.0001000000000002 {0.476555 0.122673 0.0479659} 7 Mg57 57 0.0 1
12 {} mg+ 2.0001000000000002 {0.470241 0.124728 0.17684} 0 Mg58 58 0.0 1
12 {} mg+ 2.0001000000000002 {0.43195 0.370558 0.053776} 7 Mg59 59 0.0 1
12 {} mg+ 2.0001000000000002 {0.431955 0.369793 0.183623} 0 Mg60 60 0.0 1
12 {} mg+ 2.0001000000000002 {0.303002 0.493997 0.117447} 0 Mg61 61 0.0 1
12 {} mg+ 2.0001000000000002 {0.260386 0.738834 0.114334} 0 Mg62 62 0.0 1
12 {} mg+ 2.0001000000000002 {0.408811 0.49169 0.0550836} 7 Mg63 63 0.0 1
12 {} mg+ 2.0001000000000002 {0.304327 0.99508 0.170079} 0 Mg64 64 0.0 1
12 {} mg+ 2.0001000000000002 {0.355199 0.736642 0.0520807} 7 Mg65 65 0.0 1
12 {} mg+ 2.0001000000000002 {0.361436 0.737351 0.174422} 0 Mg66 66 0.0 1
12 {} mg+ 2.0001000000000002 {0.480805 0.618635 0.116996} 0 Mg67 67 0.0 1
12 {} mg+ 2.0001000000000002 {0.434859 0.860463 0.120023} 0 Mg68 68 0.0 1
12 {} mg+ 2.0001000000000002 {0.38223 0.614284 0.0479658} 7 Mg69 69 0.0 1
12 {} mg+ 2.0001000000000002 {0.37962 0.616521 0.174916} 0 Mg70 70 0.0 1
12 {} mg+ 2.0001000000000002 {0.33763 0.862165 0.0537752} 7 Mg71 71 0.0 1
12 {} mg+ 2.0001000000000002 {0.335678 0.865069 0.181846} 0 Mg72 72 0.0 1
12 {} mg+ 2.0001000000000002 {0.606884 0.990708 0.114539} 0 Mg73 73 0.0 1
12 {} mg+ 2.0001000000000002 {0.553614 0.244005 0.112351} 0 Mg74 74 0.0 1
12 {} mg+ 2.0001000000000002 {0.702919 0.99957 0.0551695} 7 Mg75 75 0.0 1
12 {} mg+ 2.0001000000000002 {0.633543 0.494874 0.197156} 0 Mg76 76 0.0 1
12 {} mg+ 2.0001000000000002 {0.649523 0.245032 0.0520807} 7 Mg77 77 0.0 1
12 {} mg+ 2.0001000000000002 {0.650281 0.243987 0.175162} 0 Mg78 78 0.0 1
12 {} mg+ 2.0001000000000002 {0.774618 0.123225 0.114592} 0 Mg79 79 0.0 1
12 {} mg+ 2.0001000000000002 {0.726646 0.367915 0.117933} 0 Mg80 80 0.0 1
12 {} mg+ 2.0001000000000002 {0.676555 0.122673 0.0479659} 7 Mg81 81 0.0 1
12 {} mg+ 2.0001000000000002 {0.677381 0.117136 0.178137} 0 Mg82 82 0.0 1
12 {} mg+ 2.0001000000000002 {0.63195 0.370558 0.053776} 7 Mg83 83 0.0 1
12 {} mg+ 2.0001000000000002 {0.622812 0.374259 0.177251} 0 Mg84 84 0.0 1
12 {} mg+ 2.0001000000000002 {0.509145 0.492713 0.120824} 0 Mg85 85 0.0 1
12 {} mg+ 2.0001000000000002 {0.45596 0.73865 0.11426} 0 Mg86 86 0.0 1
12 {} mg+ 2.0001000000000002 {0.608811 0.49169 0.0550836} 7 Mg87 87 0.0 1
12 {} mg+ 2.0001000000000002 {0.532015 0.975854 0.194471} 0 Mg88 88 0.0 1
12 {} mg+ 2.0001000000000002 {0.555199 0.736642 0.0520807} 7 Mg89 89 0.0 1
12 {} mg+ 2.0001000000000002 {0.572357 0.740568 0.173451} 0 Mg90 90 0.0 1
12 {} mg+ 2.0001000000000002 {0.680303 0.612075 0.115531} 0 Mg91 91 0.0 1
12 {} mg+ 2.0001000000000002 {0.631206 0.861773 0.120532} 0 Mg92 92 0.0 1
12 {} mg+ 2.0001000000000002 {0.58223 0.614284 0.0479658} 7 Mg93 93 0.0 1
12 {} mg+ 2.0001000000000002 {0.581455 0.622533 0.178268} 0 Mg94 94 0.0 1
12 {} mg+ 2.0001000000000002 {0.53763 0.862165 0.0537752} 7 Mg95 95 0.0 1
12 {} mg+ 2.0001000000000002 {0.534238 0.86405 0.180574} 0 Mg96 96 0.0 1
12 {} mg+ 2.0001000000000002 {0.806405 0.992215 0.110954} 0 Mg97 97 0.0 1
12 {} mg+ 2.0001000000000002 {0.755258 0.245044 0.109852} 0 Mg98 98 0.0 1
12 {} mg+ 2.0001000000000002 {0.902919 0.99957 0.0551695} 7 Mg99 99 0.0 1
12 {} mg+ 2.0001000000000002 {0.807459 0.48968 0.180479} 0 Mg100 100 0.0 1
12 {} mg+ 2.0001000000000002 {0.849523 0.245032 0.0520807} 7 Mg101 101 0.0 1
12 {} mg+ 2.0001000000000002 {0.854962 0.246225 0.184834} 0 Mg102 102 0.0 1
12 {} mg+ 2.0001000000000002 {0.974828 0.120032 0.117297} 0 Mg103 103 0.0 1
12 {} mg+ 2.0001000000000002 {0.930195 0.370216 0.118048} 0 Mg104 104 0.0 1
12 {} mg+ 2.0001000000000002 {0.876555 0.122673 0.0479659} 7 Mg105 105 0.0 1
12 {} mg+ 2.0001000000000002 {0.872858 0.126637 0.174394} 0 Mg106 106 0.0 1
12 {} mg+ 2.0001000000000002 {0.83195 0.370558 0.053776} 7 Mg107 107 0.0 1
12 {} mg+ 2.0001000000000002 {0.825391 0.370205 0.180772} 0 Mg108 108 0.0 1
12 {} mg+ 2.0001000000000002 {0.702581 0.500194 0.115472} 0 Mg109 109 0.0 1
12 {} mg+ 2.0001000000000002 {0.658991 0.738888 0.1143} 0 Mg110 110 0.0 1
12 {} mg+ 2.0001000000000002 {0.808811 0.49169 0.0550836} 7 Mg111 111 0.0 1
12 {} mg+ 2.0001000000000002 {0.707641 0.990908 0.174045} 0 Mg112 112 0.0 1
12 {} mg+ 2.0001000000000002 {0.755199 0.736642 0.0520807} 7 Mg113 113 0.0 1
12 {} mg+ 2.0001000000000002 {0.759967 0.736233 0.180443} 0 Mg114 114 0.0 1
12 {} mg+ 2.0001000000000002 {0.880579 0.612589 0.115214} 0 Mg115 115 0.0 1
12 {} mg+ 2.0001000000000002 {0.837569 0.863163 0.114999} 0 Mg116 116 0.0 1
12 {} mg+ 2.0001000000000002 {0.78223 0.614284 0.0479658} 7 Mg117 117 0.0 1
12 {} mg+ 2.0001000000000002 {0.787983 0.616894 0.180778} 0 Mg118 118 0.0 1
12 {} mg+ 2.0001000000000002 {0.73763 0.862165 0.0537752} 7 Mg119 119 0.0 1
12 {} mg+ 2.0001000000000002 {0.735057 0.863348 0.176409} 0 Mg120 120 0.0 1
16 {} s4o- 1.6388 {0.155553 0.0649246 0.0501473} 7 S1 121 0.0 1
8 {} o1S- -0.90969999999999995 {0.137109 0.0698228 0.077334} 7 O5 122 0.0 1
8 {} o1S- -0.90969999999999995 {0.18032 0.0890753 0.0475063} 7 O13 123 0.0 1
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8 {} o1S- -0.90969999999999995 {0.133938 0.0665991 0.0246253} 7 O37 125 0.0 1
16 {} s4o- 1.6388 {0.158161 0.0536376 0.176133} 0 S2 126 0.0 1
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1 {} hw 0.42799999999999999 {0.296008 0.754141 0.061954} 7 H779 1952 0.0 1
1 {} hw 0.42799999999999999 {0.309198 0.724848 0.0525996} 7 H791 1953 0.0 1
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1 {} hw 0.42799999999999999 {0.31431 0.759837 0.184687} 0 H780 1956 0.0 1
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1 {} hw 0.42799999999999999 {0.441817 0.64908 0.142375} 0 H805 1959 0.0 1
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1 {} hw 0.42799999999999999 {0.295329 0.589294 0.158936} 0 H806 1962 0.0 1
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1 {} hw 0.42799999999999999 {0.421084 0.887156 0.0767939} 0 H808 1968 0.0 1
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1 {} hw 0.42799999999999999 {0.343893 0.644943 0.0727112} 7 H797 1970 0.0 1
1 {} hw 0.42799999999999999 {0.372906 0.637397 0.0881627} 7 H809 1971 0.0 1
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1 {} hw 0.42799999999999999 {0.357088 0.638928 0.222591} 0 H810 1974 0.0 1
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1 {} hw 0.42799999999999999 {0.392013 0.591142 0.0879773} 7 H811 1977 0.0 1
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1 {} hw 0.42799999999999999 {0.409458 0.611386 0.217392} 0 H800 1980 0.0 1
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1 {} hw 0.42799999999999999 {0.370574 0.825812 0.0381906} 7 H801 1982 0.0 1
1 {} hw 0.42799999999999999 {0.380599 0.848706 0.0169696} 7 H813 1983 0.0 1
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1 {} hw 0.42799999999999999 {0.302988 0.874522 0.00801191} 7 H815 1989 0.0 1
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1 {} hw 0.42799999999999999 {0.300924 0.900562 0.158053} 0 H804 1991 0.0 1
1 {} hw 0.42799999999999999 {0.320958 0.890427 0.13884} 0 H816 1992 0.0 1
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1 {} hw 0.42799999999999999 {0.346812 0.627061 0.00429357} 7 H817 1994 0.0 1
1 {} hw 0.42799999999999999 {0.347736 0.647529 0.0293643} 7 H829 1995 0.0 1
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1 {} hw 0.42799999999999999 {0.366541 0.643498 0.133436} 0 H818 1997 0.0 1
1 {} hw 0.42799999999999999 {0.342188 0.649202 0.149906} 0 H830 1998 0.0 1
8 {} o* -0.85599999999999998 {0.407276 0.595258 0.0208005} 7 O699 1999 0.0 1
1 {} hw 0.42799999999999999 {0.418701 0.600437 0.00516607} 7 H819 2000 0.0 1
1 {} hw 0.42799999999999999 {0.416873 0.579844 0.0301007} 7 H831 2001 0.0 1
8 {} o* -0.85599999999999998 {0.402617 0.597701 0.148667} 0 O700 2002 0.0 1
1 {} hw 0.42799999999999999 {0.41681 0.585192 0.152296} 0 H820 2003 0.0 1
1 {} hw 0.42799999999999999 {0.397058 0.593215 0.131974} 0 H832 2004 0.0 1
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1 {} hw 0.42799999999999999 {0.346226 0.839024 0.0912427} 7 H821 2006 0.0 1
1 {} hw 0.42799999999999999 {0.380388 0.843902 0.0904287} 7 H833 2007 0.0 1
8 {} o* -0.85599999999999998 {0.361289 0.840403 0.204845} 0 O702 2008 0.0 1
1 {} hw 0.42799999999999999 {0.375629 0.827801 0.202091} 0 H822 2009 0.0 1
1 {} hw 0.42799999999999999 {0.353932 0.835443 0.220818} 0 H834 2010 0.0 1
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1 {} hw 0.42799999999999999 {0.29686 0.894636 0.0766768} 7 H835 2012 0.0 1
1 {} hw 0.42799999999999999 {0.32504 0.884765 0.0923114} 7 H823 2013 0.0 1
8 {} o* -0.85599999999999998 {0.31596 0.88795 0.209875} 0 O704 2014 0.0 1
1 {} hw 0.42799999999999999 {0.298437 0.896382 0.210953} 0 H836 2015 0.0 1
1 {} hw 0.42799999999999999 {0.325704 0.894767 0.224063} 0 H824 2016 0.0 1
8 {} o* -0.85599999999999998 {0.457302 0.636403 0.088759} 0 O705 2017 0.0 1
1 {} hw 0.42799999999999999 {0.466367 0.639311 0.073071} 0 H825 2018 0.0 1
1 {} hw 0.42799999999999999 {0.443196 0.649571 0.0889807} 0 H837 2019 0.0 1
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1 {} hw 0.42799999999999999 {0.292163 0.591218 0.0719108} 0 H826 2021 0.0 1
1 {} hw 0.42799999999999999 {0.314965 0.580378 0.0879236} 0 H838 2022 0.0 1
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1 {} hw 0.42799999999999999 {0.252209 0.834101 0.161935} 0 H827 2025 0.0 1
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1 {} hw 0.42799999999999999 {0.746226 0.839024 0.0912427} 7 H1397 2822 0.0 1
1 {} hw 0.42799999999999999 {0.780388 0.843902 0.0904287} 7 H1409 2823 0.0 1
8 {} o* -0.85599999999999998 {0.760329 0.841989 0.202896} 0 O1182 2824 0.0 1
1 {} hw 0.42799999999999999 {0.770432 0.825744 0.202459} 0 H1398 2825 0.0 1
1 {} hw 0.42799999999999999 {0.760119 0.846586 0.220322} 0 H1410 2826 0.0 1
8 {} o* -0.85599999999999998 {0.714237 0.883064 0.0757506} 7 O1183 2827 0.0 1
1 {} hw 0.42799999999999999 {0.69686 0.894636 0.0766768} 7 H1411 2828 0.0 1
1 {} hw 0.42799999999999999 {0.72504 0.884765 0.0923114} 7 H1399 2829 0.0 1
8 {} o* -0.85599999999999998 {0.717837 0.881595 0.207517} 0 O1184 2830 0.0 1
1 {} hw 0.42799999999999999 {0.721817 0.873103 0.223159} 0 H1412 2831 0.0 1
1 {} hw 0.42799999999999999 {0.706121 0.895992 0.212148} 0 H1400 2832 0.0 1
8 {} o* -0.85599999999999998 {0.858554 0.628256 0.0848535} 0 O1185 2833 0.0 1
1 {} hw 0.42799999999999999 {0.867519 0.636802 0.0710815} 0 H1401 2834 0.0 1
1 {} hw 0.42799999999999999 {0.842254 0.638499 0.087202} 0 H1413 2835 0.0 1
8 {} o* -0.85599999999999998 {0.705632 0.591671 0.0888013} 0 O1186 2836 0.0 1
1 {} hw 0.42799999999999999 {0.69718 0.584578 0.0740514} 0 H1402 2837 0.0 1
1 {} hw 0.42799999999999999 {0.723396 0.583642 0.0889056} 0 H1414 2838 0.0 1
8 {} o* -0.85599999999999998 {0.653404 0.843853 0.148348} 0 O1187 2839 0.0 1
1 {} hw 0.42799999999999999 {0.65377 0.845907 0.166203} 0 H1415 2840 0.0 1
1 {} hw 0.42799999999999999 {0.667725 0.83136 0.145111} 0 H1403 2841 0.0 1
8 {} o* -0.85599999999999998 {0.813982 0.883045 0.144764} 0 O1188 2842 0.0 1
1 {} hw 0.42799999999999999 {0.823498 0.88636 0.160153} 0 H1416 2843 0.0 1
1 {} hw 0.42799999999999999 {0.799414 0.895735 0.144905} 0 H1404 2844 0.0 1
8 {} o* -0.85599999999999998 {0.749884 0.585525 0.0483968} 7 O1189 2845 0.0 1
1 {} hw 0.42799999999999999 {0.752554 0.574461 0.0645414} 7 H1433 2846 0.0 1
1 {} hw 0.42799999999999999 {0.72949 0.584843 0.0430724} 7 H1417 2847 0.0 1
8 {} o* -0.85599999999999998 {0.759619 0.582905 0.176053} 0 O1190 2848 0.0 1
1 {} hw 0.42799999999999999 {0.758017 0.574827 0.159868} 0 H1434 2849 0.0 1
1 {} hw 0.42799999999999999 {0.751071 0.570422 0.187076} 0 H1418 2850 0.0 1
8 {} o* -0.85599999999999998 {0.814287 0.643489 0.0479512} 7 O1191 2851 0.0 1
1 {} hw 0.42799999999999999 {0.811789 0.655266 0.0636633} 7 H1435 2852 0.0 1
1 {} hw 0.42799999999999999 {0.834733 0.643451 0.0427556} 7 H1419 2853 0.0 1
8 {} o* -0.85599999999999998 {0.813786 0.650768 0.174024} 0 O1192 2854 0.0 1
1 {} hw 0.42799999999999999 {0.828429 0.658842 0.183201} 0 H1436 2855 0.0 1
1 {} hw 0.42799999999999999 {0.815968 0.657595 0.157386} 0 H1420 2856 0.0 1
8 {} o* -0.85599999999999998 {0.767094 0.893706 0.0510604} 7 O1193 2857 0.0 1
1 {} hw 0.42799999999999999 {0.7872 0.895525 0.0450869} 7 H1437 2858 0.0 1
1 {} hw 0.42799999999999999 {0.764481 0.904307 0.0675037} 7 H1421 2859 0.0 1
8 {} o* -0.85599999999999998 {0.763333 0.896973 0.176531} 0 O1194 2860 0.0 1
1 {} hw 0.42799999999999999 {0.777548 0.900014 0.188565} 0 H1438 2861 0.0 1
1 {} hw 0.42799999999999999 {0.767542 0.909087 0.163261} 0 H1422 2862 0.0 1
8 {} o* -0.85599999999999998 {0.707515 0.832067 0.0531656} 7 O1195 2863 0.0 1
1 {} hw 0.42799999999999999 {0.709023 0.820393 0.0690678} 7 H1423 2864 0.0 1
1 {} hw 0.42799999999999999 {0.687439 0.832002 0.0468579} 7 H1439 2865 0.0 1
8 {} o* -0.85599999999999998 {0.705689 0.834334 0.175725} 0 O1196 2866 0.0 1
1 {} hw 0.42799999999999999 {0.699116 0.826144 0.160685} 0 H1440 2867 0.0 1
1 {} hw 0.42799999999999999 {0.693686 0.827686 0.188457} 0 H1424 2868 0.0 1
8 {} o* -0.85599999999999998 {0.849481 0.58305 0.119302} 0 O1197 2869 0.0 1
1 {} hw 0.42799999999999999 {0.845091 0.573704 0.104199} 0 H1425 2870 0.0 1
1 {} hw 0.42799999999999999 {0.844595 0.570868 0.132319} 0 H1429 2871 0.0 1
8 {} o* -0.85599999999999998 {0.713738 0.640033 0.111935} 0 O1198 2872 0.0 1
1 {} hw 0.42799999999999999 {0.716575 0.649781 0.127122} 0 H1430 2873 0.0 1
1 {} hw 0.42799999999999999 {0.722362 0.650734 0.0993862} 0 H1426 2874 0.0 1
8 {} o* -0.85599999999999998 {0.654971 0.898044 0.117544} 0 O1199 2875 0.0 1
1 {} hw 0.42799999999999999 {0.661667 0.907519 0.103244} 0 H1431 2876 0.0 1
1 {} hw 0.42799999999999999 {0.66449 0.905965 0.131339} 0 H1427 2877 0.0 1
8 {} o* -0.85599999999999998 {0.80674 0.834159 0.114171} 0 O1200 2878 0.0 1
1 {} hw 0.42799999999999999 {0.800103 0.82424 0.128221} 0 H1428 2879 0.0 1
1 {} hw 0.42799999999999999 {0.810419 0.820893 0.101786} 0 H1432 2880 0.0 1
3 {} Li+ 1.0 {0.732525 0.541177 0.534086} 0 Li1 2881 0.0 1
3 {} Li+ 1.0 {0.0490125 0.918794 0.31512} 0 Li1 2882 0.0 1
3 {} Li+ 1.0 {0.0376061 0.465593 0.622546} 0 Li1 2883 0.0 1
3 {} Li+ 1.0 {0.0615305 0.413237 0.830511} 0 Li1 2884 0.0 1
3 {} Li+ 1.0 {0.972557 0.920703 0.715554} 0 Li1 2885 0.0 1
3 {} Li+ 1.0 {0.212543 0.973898 0.768951} 0 Li1 2886 0.0 1
3 {} Li+ 1.0 {0.127523 0.675737 0.89726} 0 Li1 2887 0.0 1
3 {} Li+ 1.0 {0.117118 0.572727 0.742324} 0 Li1 2888 0.0 1
3 {} Li+ 1.0 {0.905192 0.738413 0.618886} 0 Li1 2889 0.0 1
3 {} Li+ 1.0 {0.7452 0.228938 0.399248} 0 Li1 2890 0.0 1
11 {} Na+ 1.0 {0.362239 0.0811592 0.549254} 0 Na1 2891 0.0 1
11 {} Na+ 1.0 {0.0736537 0.919824 0.987809} 0 Na1 2892 0.0 1
19 {} K+ 1.0 {0.797749 0.65405 0.581521} 0 K1 2893 0.0 1
19 {} K+ 1.0 {0.135068 0.602685 0.424575} 0 K1 2894 0.0 1
19 {} K+ 1.0 {0.763993 0.0207848 0.959046} 0 K1 2895 0.0 1
19 {} K+ 1.0 {0.188658 0.0501882 0.592849} 0 K1 2896 0.0 1
19 {} K+ 1.0 {0.460917 0.231039 0.433822} 0 K1 2897 0.0 1
19 {} K+ 1.0 {0.872235 0.362938 0.962722} 0 K1 2898 0.0 1
19 {} K+ 1.0 {0.63934 0.147559 0.503398} 0 K1 2899 0.0 1
19 {} K+ 1.0 {0.716773 0.87898 0.392749} 0 K1 2900 0.0 1
19 {} K+ 1.0 {0.865117 0.205101 0.610363} 0 K1 2901 0.0 1
19 {} K+ 1.0 {0.41991 0.771136 0.23921} 0 K1 2902 0.0 1
19 {} K+ 1.0 {0.935139 0.209425 0.918349} 0 K1 2903 0.0 1
19 {} K+ 1.0 {0.521479 0.157771 0.405138} 0 K1 2904 0.0 1
19 {} K+ 1.0 {0.811805 0.137408 0.89709} 0 K1 2905 0.0 1
19 {} K+ 1.0 {0.94494 0.995583 0.646829} 0 K1 2906 0.0 1
19 {} K+ 1.0 {0.858617 0.546391 0.250767} 0 K1 2907 0.0 1
19 {} K+ 1.0 {0.829601 0.524947 0.827939} 0 K1 2908 0.0 1
19 {} K+ 1.0 {0.912974 0.0435236 0.695429} 0 K1 2909 0.0 1
19 {} K+ 1.0 {0.656026 0.75341 0.539621} 0 K1 2910 0.0 1
19 {} K+ 1.0 {0.339327 0.968892 0.627214} 0 K1 2911 0.0 1
19 {} K+ 1.0 {0.855748 0.952638 0.614069} 0 K1 2912 0.0 1
19 {} K+ 1.0 {0.91248 0.328577 0.445557} 0 K1 2913 0.0 1
19 {} K+ 1.0 {0.845836 0.728515 0.944535} 0 K1 2914 0.0 1
19 {} K+ 1.0 {0.041383 0.990406 0.640854} 0 K1 2915 0.0 1
19 {} K+ 1.0 {0.665106 0.574244 0.982748} 0 K1 2916 0.0 1
19 {} K+ 1.0 {0.631399 0.594825 0.812151} 0 K1 2917 0.0 1
19 {} K+ 1.0 {0.798 0.171497 0.981005} 0 K1 2918 0.0 1
19 {} K+ 1.0 {0.294937 0.98873 0.381646} 0 K1 2919 0.0 1
19 {} K+ 1.0 {0.0381528 0.0335706 0.749239} 0 K1 2920 0.0 1
19 {} K+ 1.0 {0.972179 0.770896 0.57159} 0 K1 2921 0.0 1
19 {} K+ 1.0 {0.95919 0.424487 0.979551} 0 K1 2922 0.0 1
19 {} K+ 1.0 {0.451771 0.942305 0.255761} 0 K1 2923 0.0 1
12 {} mg+ 2.0001000000000002 {0.580004 0.956122 0.534053} 0 Mg1 2924 0.0 1
12 {} mg+ 2.0001000000000002 {0.936567 0.508874 0.711532} 0 Mg1 2925 0.0 1
12 {} mg+ 2.0001000000000002 {0.7642 0.7825 0.717606} 0 Mg1 2926 0.0 1
12 {} mg+ 2.0001000000000002 {0.160529 0.815521 0.748059} 0 Mg1 2927 0.0 1
12 {} mg+ 2.0001000000000002 {0.673846 0.668846 0.719996} 0 Mg1 2928 0.0 1
12 {} mg+ 2.0001000000000002 {0.970802 0.792519 0.405627} 0 Mg1 2929 0.0 1
12 {} mg+ 2.0001000000000002 {0.696817 0.702995 0.641654} 0 Mg1 2930 0.0 1
12 {} mg+ 2.0001000000000002 {0.129199 0.810943 0.61564} 0 Mg1 2931 0.0 1
12 {} mg+ 2.0001000000000002 {0.312559 0.659444 0.983176} 0 Mg1 2932 0.0 1
12 {} mg+ 2.0001000000000002 {0.243109 0.96964 0.265837} 0 Mg1 2933 0.0 1
12 {} mg+ 2.0001000000000002 {0.184508 0.16819 0.271424} 0 Mg1 2934 0.0 1
12 {} mg+ 2.0001000000000002 {0.628646 0.710098 0.299045} 0 Mg1 2935 0.0 1
12 {} mg+ 2.0001000000000002 {0.521794 0.262001 0.476753} 0 Mg1 2936 0.0 1
12 {} mg+ 2.0001000000000002 {0.30916 0.0390498 0.661769} 0 Mg1 2937 0.0 1
12 {} mg+ 2.0001000000000002 {0.890777 0.0901573 0.593113} 0 Mg1 2938 0.0 1
12 {} mg+ 2.0001000000000002 {0.737559 0.237259 0.597024} 0 Mg1 2939 0.0 1
12 {} mg+ 2.0001000000000002 {0.624775 0.783829 0.706684} 0 Mg1 2940 0.0 1
12 {} mg+ 2.0001000000000002 {0.654898 0.31733 0.62708} 0 Mg1 2941 0.0 1
12 {} mg+ 2.0001000000000002 {0.719573 0.532055 0.279746} 0 Mg1 2942 0.0 1
12 {} mg+ 2.0001000000000002 {0.681761 0.521018 0.731327} 0 Mg1 2943 0.0 1
12 {} mg+ 2.0001000000000002 {0.389903 0.788871 0.861202} 0 Mg1 2944 0.0 1
12 {} mg+ 2.0001000000000002 {0.7388 0.582454 0.811492} 0 Mg1 2945 0.0 1
12 {} mg+ 2.0001000000000002 {0.496612 0.854865 0.869953} 0 Mg1 2946 0.0 1
12 {} mg+ 2.0001000000000002 {0.965214 0.0973006 0.329729} 0 Mg1 2947 0.0 1
12 {} mg+ 2.0001000000000002 {0.916358 0.594551 0.415682} 0 Mg1 2948 0.0 1
12 {} mg+ 2.0001000000000002 {0.0729814 0.643187 0.247944} 0 Mg1 2949 0.0 1
12 {} mg+ 2.0001000000000002 {0.809205 0.498761 0.363622} 0 Mg1 2950 0.0 1
12 {} mg+ 2.0001000000000002 {0.1673 0.965838 0.568653} 0 Mg1 2951 0.0 1
12 {} mg+ 2.0001000000000002 {0.733996 0.353191 0.985589} 0 Mg1 2952 0.0 1
12 {} mg+ 2.0001000000000002 {0.695842 0.662183 0.461638} 0 Mg1 2953 0.0 1
12 {} mg+ 2.0001000000000002 {0.535309 0.448756 0.969859} 0 Mg1 2954 0.0 1
12 {} mg+ 2.0001000000000002 {0.77791 0.913302 0.578972} 0 Mg1 2955 0.0 1
12 {} mg+ 2.0001000000000002 {0.413997 0.602688 0.315538} 0 Mg1 2956 0.0 1
12 {} mg+ 2.0001000000000002 {0.693526 0.485696 0.410955} 0 Mg1 2957 0.0 1
12 {} mg+ 2.0001000000000002 {0.767087 0.307092 0.890004} 0 Mg1 2958 0.0 1
12 {} mg+ 2.0001000000000002 {0.291524 0.264333 0.306852} 0 Mg1 2959 0.0 1
12 {} mg+ 2.0001000000000002 {0.807367 0.632278 0.732465} 0 Mg1 2960 0.0 1
12 {} mg+ 2.0001000000000002 {0.102452 0.169225 0.792892} 0 Mg1 2961 0.0 1
12 {} mg+ 2.0001000000000002 {0.65433 0.781719 0.979978} 0 Mg1 2962 0.0 1
12 {} mg+ 2.0001000000000002 {0.833038 0.283942 0.365559} 0 Mg1 2963 0.0 1
12 {} mg+ 2.0001000000000002 {0.113051 0.674898 0.79391} 0 Mg1 2964 0.0 1
12 {} mg+ 2.0001000000000002 {0.649174 0.143227 0.402923} 0 Mg1 2965 0.0 1
12 {} mg+ 2.0001000000000002 {0.38081 0.661704 0.880877} 0 Mg1 2966 0.0 1
12 {} mg+ 2.0001000000000002 {0.731027 0.358547 0.293424} 0 Mg1 2967 0.0 1
12 {} mg+ 2.0001000000000002 {0.11973 0.416343 0.262547} 0 Mg1 2968 0.0 1
12 {} mg+ 2.0001000000000002 {0.0948022 0.434413 0.373212} 0 Mg1 2969 0.0 1
12 {} mg+ 2.0001000000000002 {0.776243 0.919119 0.954731} 0 Mg1 2970 0.0 1
12 {} mg+ 2.0001000000000002 {0.508158 0.678904 0.268664} 0 Mg1 2971 0.0 1
12 {} mg+ 2.0001000000000002 {0.564099 0.372464 0.290101} 0 Mg1 2972 0.0 1
12 {} mg+ 2.0001000000000002 {0.363488 0.0444074 0.84902} 0 Mg1 2973 0.0 1
12 {} mg+ 2.0001000000000002 {0.15715 0.018276 0.381532} 0 Mg1 2974 0.0 1
12 {} mg+ 2.0001000000000002 {0.679892 0.77905 0.400876} 0 Mg1 2975 0.0 1
12 {} mg+ 2.0001000000000002 {0.624674 0.259416 0.939671} 0 Mg1 2976 0.0 1
12 {} mg+ 2.0001000000000002 {0.329198 0.469644 0.332462} 0 Mg1 2977 0.0 1
12 {} mg+ 2.0001000000000002 {0.877081 0.0472038 0.422699} 0 Mg1 2978 0.0 1
12 {} mg+ 2.0001000000000002 {0.286157 0.700208 0.262285} 0 Mg1 2979 0.0 1
12 {} mg+ 2.0001000000000002 {0.830953 0.523893 0.482882} 0 Mg1 2980 0.0 1
12 {} mg+ 2.0001000000000002 {0.920277 0.410774 0.862076} 0 Mg1 2981 0.0 1
12 {} mg+ 2.0001000000000002 {0.0680091 0.874676 0.71699} 0 Mg1 2982 0.0 1
12 {} mg+ 2.0001000000000002 {0.59987 0.861976 0.368695} 0 Mg1 2983 0.0 1
12 {} mg+ 2.0001000000000002 {0.695324 0.94678 0.276404} 0 Mg1 2984 0.0 1
12 {} mg+ 2.0001000000000002 {0.14226 0.203086 0.910673} 0 Mg1 2985 0.0 1
12 {} mg+ 2.0001000000000002 {0.981136 0.0324595 0.552918} 0 Mg1 2986 0.0 1
12 {} mg+ 2.0001000000000002 {0.77177 0.761645 0.826442} 0 Mg1 2987 0.0 1
12 {} mg+ 2.0001000000000002 {0.933374 0.440633 0.499749} 0 Mg1 2988 0.0 1
12 {} mg+ 2.0001000000000002 {0.875851 0.393102 0.787712} 0 Mg1 2989 0.0 1
12 {} mg+ 2.0001000000000002 {0.147127 0.701311 0.591255} 0 Mg1 2990 0.0 1
12 {} mg+ 2.0001000000000002 {0.480427 0.00847746 0.782792} 0 Mg1 2991 0.0 1
12 {} mg+ 2.0001000000000002 {0.486691 0.486364 0.241546} 0 Mg1 2992 0.0 1
12 {} mg+ 2.0001000000000002 {0.0504082 0.345312 0.4718} 0 Mg1 2993 0.0 1
12 {} mg+ 2.0001000000000002 {0.390214 0.124464 0.774971} 0 Mg1 2994 0.0 1
12 {} mg+ 2.0001000000000002 {0.356796 0.432557 0.945745} 0 Mg1 2995 0.0 1
12 {} mg+ 2.0001000000000002 {0.993286 0.563838 0.748575} 0 Mg1 2996 0.0 1
12 {} mg+ 2.0001000000000002 {0.367335 0.893783 0.325904} 0 Mg1 2997 0.0 1
12 {} mg+ 2.0001000000000002 {0.0457671 0.214469 0.322052} 0 Mg1 2998 0.0 1
12 {} mg+ 2.0001000000000002 {0.747034 0.945348 0.857824} 0 Mg1 2999 0.0 1
12 {} mg+ 2.0001000000000002 {0.870654 0.156015 0.480513} 0 Mg1 3000 0.0 1
12 {} mg+ 2.0001000000000002 {0.569072 0.870781 0.666463} 0 Mg1 3001 0.0 1
12 {} mg+ 2.0001000000000002 {0.558334 0.120437 0.842451} 0 Mg1 3002 0.0 1
12 {} mg+ 2.0001000000000002 {0.409591 0.163072 0.277757} 0 Mg1 3003 0.0 1
12 {} mg+ 2.0001000000000002 {0.882191 0.489084 0.951259} 0 Mg1 3004 0.0 1
12 {} mg+ 2.0001000000000002 {0.772533 0.776297 0.502359} 0 Mg1 3005 0.0 1
12 {} mg+ 2.0001000000000002 {0.0714509 0.100253 0.400022} 0 Mg1 3006 0.0 1
12 {} mg+ 2.0001000000000002 {0.84864 0.954882 0.273606} 0 Mg1 3007 0.0 1
12 {} mg+ 2.0001000000000002 {0.0307401 0.780585 0.268774} 0 Mg1 3008 0.0 1
12 {} mg+ 2.0001000000000002 {0.470515 0.143359 0.927048} 0 Mg1 3009 0.0 1
12 {} mg+ 2.0001000000000002 {0.291564 0.934706 0.820862} 0 Mg1 3010 0.0 1
12 {} mg+ 2.0001000000000002 {0.821616 0.64911 0.486328} 0 Mg1 3011 0.0 1
12 {} mg+ 2.0001000000000002 {0.464525 0.967238 0.568763} 0 Mg1 3012 0.0 1
12 {} mg+ 2.0001000000000002 {0.51234 0.963307 0.310449} 0 Mg1 3013 0.0 1
12 {} mg+ 2.0001000000000002 {0.37609 0.889826 0.452631} 0 Mg1 3014 0.0 1
12 {} mg+ 2.0001000000000002 {0.07329 0.626882 0.975795} 0 Mg1 3015 0.0 1
12 {} mg+ 2.0001000000000002 {0.763045 0.0754179 0.464045} 0 Mg1 3016 0.0 1
12 {} mg+ 2.0001000000000002 {0.100297 0.206986 0.681954} 0 Mg1 3017 0.0 1
12 {} mg+ 2.0001000000000002 {0.0149829 0.83108 0.476607} 0 Mg1 3018 0.0 1
12 {} mg+ 2.0001000000000002 {0.184643 0.551046 0.319956} 0 Mg1 3019 0.0 1
12 {} mg+ 2.0001000000000002 {0.936699 0.0368067 0.80304} 0 Mg1 3020 0.0 1
12 {} mg+ 2.0001000000000002 {0.715565 0.644924 0.348454} 0 Mg1 3021 0.0 1
12 {} mg+ 2.0001000000000002 {0.0343606 0.777401 0.966091} 0 Mg1 3022 0.0 1
12 {} mg+ 2.0001000000000002 {0.137909 0.301744 0.308472} 0 Mg1 3023 0.0 1
12 {} mg+ 2.0001000000000002 {0.636639 0.27436 0.343721} 0 Mg1 3024 0.0 1
12 {} mg+ 2.0001000000000002 {0.630139 0.0107849 0.672988} 0 Mg1 3025 0.0 1
12 {} mg+ 2.0001000000000002 {0.292423 0.154497 0.416206} 0 Mg1 3026 0.0 1
12 {} mg+ 2.0001000000000002 {0.76095 0.836475 0.33755} 0 Mg1 3027 0.0 1
12 {} mg+ 2.0001000000000002 {0.0719268 0.92647 0.413893} 0 Mg1 3028 0.0 1
12 {} mg+ 2.0001000000000002 {0.00168849 0.231714 0.756639} 0 Mg1 3029 0.0 1
12 {} mg+ 2.0001000000000002 {0.683871 0.811449 0.29991} 0 Mg1 3030 0.0 1
12 {} mg+ 2.0001000000000002 {0.804713 0.943941 0.390749} 0 Mg1 3031 0.0 1
12 {} mg+ 2.0001000000000002 {0.270575 0.689675 0.825904} 0 Mg1 3032 0.0 1
12 {} mg+ 2.0001000000000002 {0.0670811 0.771875 0.818546} 0 Mg1 3033 0.0 1
12 {} mg+ 2.0001000000000002 {0.845878 0.733362 0.325579} 0 Mg1 3034 0.0 1
12 {} mg+ 2.0001000000000002 {0.122356 0.82646 0.902566} 0 Mg1 3035 0.0 1
12 {} mg+ 2.0001000000000002 {0.103459 0.0480397 0.500124} 0 Mg1 3036 0.0 1
12 {} mg+ 2.0001000000000002 {0.803899 0.112726 0.566871} 0 Mg1 3037 0.0 1
12 {} mg+ 2.0001000000000002 {0.236961 0.857559 0.987488} 0 Mg1 3038 0.0 1
12 {} mg+ 2.0001000000000002 {0.188027 0.716401 0.347229} 0 Mg1 3039 0.0 1
12 {} mg+ 2.0001000000000002 {0.503346 0.850551 0.762668} 0 Mg1 3040 0.0 1
12 {} mg+ 2.0001000000000002 {0.961582 0.0369714 0.261266} 0 Mg1 3041 0.0 1
12 {} mg+ 2.0001000000000002 {0.900742 0.805414 0.464801} 0 Mg1 3042 0.0 1
12 {} mg+ 2.0001000000000002 {0.490032 0.204858 0.77431} 0 Mg1 3043 0.0 1
12 {} mg+ 2.0001000000000002 {0.0814931 0.809051 0.370725} 0 Mg1 3044 0.0 1
12 {} mg+ 2.0001000000000002 {0.995392 0.193284 0.461114} 0 Mg1 3045 0.0 1
12 {} mg+ 2.0001000000000002 {0.454139 0.802265 0.642849} 0 Mg1 3046 0.0 1
12 {} mg+ 2.0001000000000002 {0.115941 0.462311 0.926393} 0 Mg1 3047 0.0 1
12 {} mg+ 2.0001000000000002 {0.928308 0.4454 0.287949} 0 Mg1 3048 0.0 1
12 {} mg+ 2.0001000000000002 {0.447366 0.763773 0.927261} 0 Mg1 3049 0.0 1
12 {} mg+ 2.0001000000000002 {0.0242857 0.107182 0.703251} 0 Mg1 3050 0.0 1
12 {} mg+ 2.0001000000000002 {0.45184 0.158671 0.662257} 0 Mg1 3051 0.0 1
12 {} mg+ 2.0001000000000002 {0.52842 0.599062 0.937583} 0 Mg1 3052 0.0 1
12 {} mg+ 2.0001000000000002 {0.127972 0.0410989 0.682428} 0 Mg1 3053 0.0 1
12 {} mg+ 2.0001000000000002 {0.701961 0.230813 0.835652} 0 Mg1 3054 0.0 1
12 {} mg+ 2.0001000000000002 {0.752004 0.549769 0.43971} 0 Mg1 3055 0.0 1
12 {} mg+ 2.0001000000000002 {0.26537 0.806324 0.894979} 0 Mg1 3056 0.0 1
12 {} mg+ 2.0001000000000002 {0.754475 0.200073 0.482331} 0 Mg1 3057 0.0 1
12 {} mg+ 2.0001000000000002 {0.233182 0.815066 0.511161} 0 Mg1 3058 0.0 1
12 {} mg+ 2.0001000000000002 {0.995321 0.612338 0.876839} 0 Mg1 3059 0.0 1
12 {} mg+ 2.0001000000000002 {0.182539 0.8215 0.283686} 0 Mg1 3060 0.0 1
12 {} mg+ 2.0001000000000002 {0.982391 0.313819 0.874862} 0 Mg1 3061 0.0 1
12 {} mg+ 2.0001000000000002 {0.588403 0.886819 0.788194} 0 Mg1 3062 0.0 1
12 {} mg+ 2.0001000000000002 {0.0716392 0.306061 0.915501} 0 Mg1 3063 0.0 1
12 {} mg+ 2.0001000000000002 {0.0236511 0.884283 0.885951} 0 Mg1 3064 0.0 1
12 {} mg+ 2.0001000000000002 {0.339716 0.352234 0.247088} 0 Mg1 3065 0.0 1
12 {} mg+ 2.0001000000000002 {0.0277798 0.406536 0.712055} 0 Mg1 3066 0.0 1
12 {} mg+ 2.0001000000000002 {0.705782 0.145401 0.286841} 0 Mg1 3067 0.0 1
12 {} mg+ 2.0001000000000002 {0.835689 0.145485 0.358289} 0 Mg1 3068 0.0 1
12 {} mg+ 2.0001000000000002 {0.216859 0.175409 0.713936} 0 Mg1 3069 0.0 1
12 {} mg+ 2.0001000000000002 {0.0363022 0.661603 0.375615} 0 Mg1 3070 0.0 1
12 {} mg+ 2.0001000000000002 {0.666716 0.81306 0.856981} 0 Mg1 3071 0.0 1
12 {} mg+ 2.0001000000000002 {0.14954 0.202281 0.373456} 0 Mg1 3072 0.0 1
12 {} mg+ 2.0001000000000002 {0.00943758 0.330039 0.326096} 0 Mg1 3073 0.0 1
12 {} mg+ 2.0001000000000002 {0.886259 0.1596 0.807941} 0 Mg1 3074 0.0 1
12 {} mg+ 2.0001000000000002 {0.0780545 0.114076 0.583483} 0 Mg1 3075 0.0 1
12 {} mg+ 2.0001000000000002 {0.860843 0.906588 0.763917} 0 Mg1 3076 0.0 1
12 {} mg+ 2.0001000000000002 {0.460904 0.0338215 0.271492} 0 Mg1 3077 0.0 1
12 {} mg+ 2.0001000000000002 {0.674236 0.14002 0.69843} 0 Mg1 3078 0.0 1
12 {} mg+ 2.0001000000000002 {0.475791 0.523703 0.962683} 0 Mg1 3079 0.0 1
12 {} mg+ 2.0001000000000002 {0.232219 0.95439 0.651874} 0 Mg1 3080 0.0 1
12 {} mg+ 2.0001000000000002 {0.931966 0.660821 0.638445} 0 Mg1 3081 0.0 1
12 {} mg+ 2.0001000000000002 {0.758104 0.278424 0.676259} 0 Mg1 3082 0.0 1
12 {} mg+ 2.0001000000000002 {0.550854 0.118513 0.609481} 0 Mg1 3083 0.0 1
12 {} mg+ 2.0001000000000002 {0.669825 0.59258 0.234237} 0 Mg1 3084 0.0 1
12 {} mg+ 2.0001000000000002 {0.0241142 0.768044 0.672743} 0 Mg1 3085 0.0 1
12 {} mg+ 2.0001000000000002 {0.0212675 0.631658 0.49546} 0 Mg1 3086 0.0 1
12 {} mg+ 2.0001000000000002 {0.243074 0.837065 0.378608} 0 Mg1 3087 0.0 1
12 {} mg+ 2.0001000000000002 {0.639395 0.54166 0.896745} 0 Mg1 3088 0.0 1
12 {} mg+ 2.0001000000000002 {0.186737 0.627819 0.933162} 0 Mg1 3089 0.0 1
12 {} mg+ 2.0001000000000002 {0.116229 0.292667 0.734924} 0 Mg1 3090 0.0 1
12 {} mg+ 2.0001000000000002 {0.361106 0.218502 0.835824} 0 Mg1 3091 0.0 1
12 {} mg+ 2.0001000000000002 {0.126342 0.326758 0.384323} 0 Mg1 3092 0.0 1
12 {} mg+ 2.0001000000000002 {0.888947 0.794122 0.766946} 0 Mg1 3093 0.0 1
12 {} mg+ 2.0001000000000002 {0.0142032 0.223292 0.583116} 0 Mg1 3094 0.0 1
12 {} mg+ 2.0001000000000002 {0.307543 0.801066 0.282094} 0 Mg1 3095 0.0 1
12 {} mg+ 2.0001000000000002 {0.808717 0.38384 0.493191} 0 Mg1 3096 0.0 1
12 {} mg+ 2.0001000000000002 {0.977773 0.380875 0.584872} 0 Mg1 3097 0.0 1
12 {} mg+ 2.0001000000000002 {0.14038 0.911698 0.811687} 0 Mg1 3098 0.0 1
12 {} mg+ 2.0001000000000002 {0.847077 0.33824 0.601153} 0 Mg1 3099 0.0 1
12 {} mg+ 2.0001000000000002 {0.737186 0.659407 0.898634} 0 Mg1 3100 0.0 1
12 {} mg+ 2.0001000000000002 {0.823783 0.458926 0.615372} 0 Mg1 3101 0.0 1
12 {} mg+ 2.0001000000000002 {0.480817 0.779585 0.362868} 0 Mg1 3102 0.0 1
12 {} mg+ 2.0001000000000002 {0.166025 0.9279 0.487605} 0 Mg1 3103 0.0 1
12 {} mg+ 2.0001000000000002 {0.511342 0.533907 0.345162} 0 Mg1 3104 0.0 1
12 {} mg+ 2.0001000000000002 {0.400928 0.99113 0.396895} 0 Mg1 3105 0.0 1
12 {} mg+ 2.0001000000000002 {0.248262 0.278962 0.897523} 0 Mg1 3106 0.0 1
12 {} mg+ 2.0001000000000002 {0.0463089 0.515672 0.307305} 0 Mg1 3107 0.0 1
12 {} mg+ 2.0001000000000002 {0.394782 0.100572 0.346586} 0 Mg1 3108 0.0 1
12 {} mg+ 2.0001000000000002 {0.653467 0.904465 0.960582} 0 Mg1 3109 0.0 1
12 {} mg+ 2.0001000000000002 {0.0738808 0.535018 0.817206} 0 Mg1 3110 0.0 1
12 {} mg+ 2.0001000000000002 {0.686233 0.900845 0.715418} 0 Mg1 3111 0.0 1
12 {} mg+ 2.0001000000000002 {0.378982 0.880422 0.746435} 0 Mg1 3112 0.0 1
12 {} mg+ 2.0001000000000002 {0.648915 0.348609 0.885408} 0 Mg1 3113 0.0 1
12 {} mg+ 2.0001000000000002 {0.186647 0.0447368 0.852076} 0 Mg1 3114 0.0 1
12 {} mg+ 2.0001000000000002 {0.0961618 0.100947 0.299306} 0 Mg1 3115 0.0 1
12 {} mg+ 2.0001000000000002 {0.02677 0.0820659 0.85824} 0 Mg1 3116 0.0 1
12 {} mg+ 2.0001000000000002 {0.864851 0.670378 0.826908} 0 Mg1 3117 0.0 1
12 {} mg+ 2.0001000000000002 {0.0110549 0.903667 0.53622} 0 Mg1 3118 0.0 1
12 {} mg+ 2.0001000000000002 {0.769129 0.0112596 0.623468} 0 Mg1 3119 0.0 1
12 {} mg+ 2.0001000000000002 {0.303394 0.158492 0.925846} 0 Mg1 3120 0.0 1
12 {} mg+ 2.0001000000000002 {0.777177 0.105162 0.249928} 0 Mg1 3121 0.0 1
12 {} mg+ 2.0001000000000002 {0.608381 0.142152 0.274462} 0 Mg1 3122 0.0 1
12 {} mg+ 2.0001000000000002 {0.372734 0.00303584 0.259848} 0 Mg1 3123 0.0 1
12 {} mg+ 2.0001000000000002 {0.962337 0.537736 0.605343} 0 Mg1 3124 0.0 1
12 {} mg+ 2.0001000000000002 {0.970047 0.315043 0.691303} 0 Mg1 3125 0.0 1
12 {} mg+ 2.0001000000000002 {0.899868 0.924693 0.479396} 0 Mg1 3126 0.0 1
12 {} mg+ 2.0001000000000002 {0.375294 0.721266 0.315916} 0 Mg1 3127 0.0 1
12 {} mg+ 2.0001000000000002 {0.955327 0.911111 0.39141} 0 Mg1 3128 0.0 1
12 {} mg+ 2.0001000000000002 {0.507076 0.722474 0.834139} 0 Mg1 3129 0.0 1
17 {} Cl -1.0 {0.306322 0.207823 0.926719} 0 Cl1 3130 0.0 1
17 {} Cl -1.0 {0.906316 0.364651 0.864497} 0 Cl1 3131 0.0 1
17 {} Cl -1.0 {0.191614 0.648846 0.84771} 0 Cl1 3132 0.0 1
17 {} Cl -1.0 {0.845777 0.735298 0.882495} 0 Cl1 3133 0.0 1
17 {} Cl -1.0 {0.0537289 0.100579 0.544828} 0 Cl1 3134 0.0 1
17 {} Cl -1.0 {0.658338 0.905774 0.42993} 0 Cl1 3135 0.0 1
17 {} Cl -1.0 {0.148524 0.256392 0.2909} 0 Cl1 3136 0.0 1
17 {} Cl -1.0 {0.270256 0.302116 0.284331} 0 Cl1 3137 0.0 1
17 {} Cl -1.0 {0.0983454 0.251787 0.659964} 0 Cl1 3138 0.0 1
17 {} Cl -1.0 {0.727014 0.111698 0.257523} 0 Cl1 3139 0.0 1
17 {} Cl -1.0 {0.96481 0.226981 0.666051} 0 Cl1 3140 0.0 1
17 {} Cl -1.0 {0.884078 0.272546 0.442703} 0 Cl1 3141 0.0 1
17 {} Cl -1.0 {0.0111815 0.353178 0.873393} 0 Cl1 3142 0.0 1
17 {} Cl -1.0 {0.910996 0.959443 0.549471} 0 Cl1 3143 0.0 1
17 {} Cl -1.0 {0.807815 0.366612 0.45127} 0 Cl1 3144 0.0 1
17 {} Cl -1.0 {0.546546 0.981208 0.55639} 0 Cl1 3145 0.0 1
17 {} Cl -1.0 {0.594856 0.930423 0.308786} 0 Cl1 3146 0.0 1
17 {} Cl -1.0 {0.203626 0.0955389 0.935817} 0 Cl1 3147 0.0 1
17 {} Cl -1.0 {0.139276 0.823109 0.859032} 0 Cl1 3148 0.0 1
17 {} Cl -1.0 {0.112527 0.893851 0.721405} 0 Cl1 3149 0.0 1
17 {} Cl -1.0 {0.643801 0.747334 0.94946} 0 Cl1 3150 0.0 1
17 {} Cl -1.0 {0.771939 0.232579 0.516574} 0 Cl1 3151 0.0 1
17 {} Cl -1.0 {0.26748 0.0770313 0.87363} 0 Cl1 3152 0.0 1
17 {} Cl -1.0 {0.154707 0.664206 0.933675} 0 Cl1 3153 0.0 1
17 {} Cl -1.0 {0.464319 0.697497 0.849709} 0 Cl1 3154 0.0 1
17 {} Cl -1.0 {0.705408 0.280182 0.684186} 0 Cl1 3155 0.0 1
17 {} Cl -1.0 {0.880458 0.765186 0.44273} 0 Cl1 3156 0.0 1
17 {} Cl -1.0 {0.543272 0.327474 0.41382} 0 Cl1 3157 0.0 1
17 {} Cl -1.0 {0.665139 0.184769 0.421216} 0 Cl1 3158 0.0 1
17 {} Cl -1.0 {0.0816904 0.703502 0.77084} 0 Cl1 3159 0.0 1
17 {} Cl -1.0 {0.627593 0.796293 0.660484} 0 Cl1 3160 0.0 1
17 {} Cl -1.0 {0.0339007 0.845443 0.859334} 0 Cl1 3161 0.0 1
17 {} Cl -1.0 {0.530943 0.115351 0.474731} 0 Cl1 3162 0.0 1
17 {} Cl -1.0 {0.568278 0.200173 0.429115} 0 Cl1 3163 0.0 1
17 {} Cl -1.0 {0.26627 0.0101654 0.254265} 0 Cl1 3164 0.0 1
17 {} Cl -1.0 {0.00936488 0.80523 0.435134} 0 Cl1 3165 0.0 1
17 {} Cl -1.0 {0.933105 0.296519 0.767968} 0 Cl1 3166 0.0 1
17 {} Cl -1.0 {0.869213 0.589825 0.435517} 0 Cl1 3167 0.0 1
17 {} Cl -1.0 {0.923849 0.782591 0.612314} 0 Cl1 3168 0.0 1
17 {} Cl -1.0 {0.0520052 0.452402 0.385252} 0 Cl1 3169 0.0 1
17 {} Cl -1.0 {0.413238 0.128665 0.311879} 0 Cl1 3170 0.0 1
17 {} Cl -1.0 {0.0597384 0.185938 0.402607} 0 Cl1 3171 0.0 1
17 {} Cl -1.0 {0.739238 0.281324 0.33193} 0 Cl1 3172 0.0 1
17 {} Cl -1.0 {0.122775 0.90497 0.480519} 0 Cl1 3173 0.0 1
17 {} Cl -1.0 {0.154612 0.780379 0.534525} 0 Cl1 3174 0.0 1
17 {} Cl -1.0 {0.50982 0.483899 0.9515} 0 Cl1 3175 0.0 1
17 {} Cl -1.0 {0.552426 0.129114 0.888236} 0 Cl1 3176 0.0 1
17 {} Cl -1.0 {0.310515 0.907085 0.684021} 0 Cl1 3177 0.0 1
17 {} Cl -1.0 {0.221521 0.54695 0.353297} 0 Cl1 3178 0.0 1
17 {} Cl -1.0 {0.934501 0.305747 0.607221} 0 Cl1 3179 0.0 1
17 {} Cl -1.0 {0.413009 0.195473 0.730306} 0 Cl1 3180 0.0 1
17 {} Cl -1.0 {0.983293 0.827405 0.375936} 0 Cl1 3181 0.0 1
17 {} Cl -1.0 {0.561514 0.881038 0.440443} 0 Cl1 3182 0.0 1
17 {} Cl -1.0 {0.914224 0.585141 0.51061} 0 Cl1 3183 0.0 1
17 {} Cl -1.0 {0.403493 0.929831 0.45769} 0 Cl1 3184 0.0 1
17 {} Cl -1.0 {0.757536 0.520355 0.252858} 0 Cl1 3185 0.0 1
17 {} Cl -1.0 {0.377665 0.324661 0.231782} 0 Cl1 3186 0.0 1
17 {} Cl -1.0 {0.468533 0.251342 0.486602} 0 Cl1 3187 0.0 1
17 {} Cl -1.0 {0.85767 0.880902 0.548903} 0 Cl1 3188 0.0 1
17 {} Cl -1.0 {0.510811 0.244555 0.39037} 0 Cl1 3189 0.0 1
17 {} Cl -1.0 {0.90205 0.162702 0.900879} 0 Cl1 3190 0.0 1
17 {} Cl -1.0 {0.173083 0.131893 0.824748} 0 Cl1 3191 0.0 1
17 {} Cl -1.0 {0.0741778 0.657563 0.292248} 0 Cl1 3192 0.0 1
17 {} Cl -1.0 {0.633413 0.592775 0.264099} 0 Cl1 3193 0.0 1
17 {} Cl -1.0 {0.775648 0.545899 0.555506} 0 Cl1 3194 0.0 1
17 {} Cl -1.0 {0.00753305 0.593035 0.837103} 0 Cl1 3195 0.0 1
17 {} Cl -1.0 {0.585021 0.467938 0.956515} 0 Cl1 3196 0.0 1
17 {} Cl -1.0 {0.733908 0.640022 0.439834} 0 Cl1 3197 0.0 1
17 {} Cl -1.0 {0.716639 0.147777 0.58657} 0 Cl1 3198 0.0 1
17 {} Cl -1.0 {0.0318508 0.952299 0.34123} 0 Cl1 3199 0.0 1
17 {} Cl -1.0 {0.197489 0.362674 0.2635} 0 Cl1 3200 0.0 1
17 {} Cl -1.0 {0.74293 0.937624 0.982045} 0 Cl1 3201 0.0 1
17 {} Cl -1.0 {0.574042 0.529415 0.27724} 0 Cl1 3202 0.0 1
17 {} Cl -1.0 {0.318592 0.153357 0.885004} 0 Cl1 3203 0.0 1
17 {} Cl -1.0 {0.719324 0.957397 0.899381} 0 Cl1 3204 0.0 1
17 {} Cl -1.0 {0.791628 0.172734 0.636194} 0 Cl1 3205 0.0 1
17 {} Cl -1.0 {0.760987 0.519025 0.872697} 0 Cl1 3206 0.0 1
17 {} Cl -1.0 {0.590311 0.0507042 0.52412} 0 Cl1 3207 0.0 1
17 {} Cl -1.0 {0.898132 0.0673765 0.786315} 0 Cl1 3208 0.0 1
17 {} Cl -1.0 {0.826706 0.0837158 0.533685} 0 Cl1 3209 0.0 1
17 {} Cl -1.0 {0.467651 0.879676 0.777887} 0 Cl1 3210 0.0 1
17 {} Cl -1.0 {0.00207079 0.506885 0.291908} 0 Cl1 3211 0.0 1
17 {} Cl -1.0 {0.086251 0.0540537 0.320933} 0 Cl1 3212 0.0 1
17 {} Cl -1.0 {0.995547 0.690511 0.259027} 0 Cl1 3213 0.0 1
17 {} Cl -1.0 {0.500375 0.551218 0.304202} 0 Cl1 3214 0.0 1
17 {} Cl -1.0 {0.389502 0.119332 0.818115} 0 Cl1 3215 0.0 1
17 {} Cl -1.0 {0.6722 0.701215 0.683195} 0 Cl1 3216 0.0 1
17 {} Cl -1.0 {0.876541 0.530533 0.647848} 0 Cl1 3217 0.0 1
17 {} Cl -1.0 {0.999544 0.578037 0.367918} 0 Cl1 3218 0.0 1
17 {} Cl -1.0 {0.806256 0.354207 0.809197} 0 Cl1 3219 0.0 1
17 {} Cl -1.0 {0.43569 0.585332 0.909126} 0 Cl1 3220 0.0 1
17 {} Cl -1.0 {0.651755 0.71154 0.339982} 0 Cl1 3221 0.0 1
17 {} Cl -1.0 {0.50782 0.870417 0.344004} 0 Cl1 3222 0.0 1
17 {} Cl -1.0 {0.197833 0.184305 0.574215} 0 Cl1 3223 0.0 1
17 {} Cl -1.0 {0.217508 0.0715332 0.358456} 0 Cl1 3224 0.0 1
17 {} Cl -1.0 {0.999343 0.0854068 0.743688} 0 Cl1 3225 0.0 1
17 {} Cl -1.0 {0.762732 0.372407 0.618641} 0 Cl1 3226 0.0 1
17 {} Cl -1.0 {0.843661 0.819482 0.77894} 0 Cl1 3227 0.0 1
17 {} Cl -1.0 {0.975383 0.413786 0.510768} 0 Cl1 3228 0.0 1
17 {} Cl -1.0 {0.00370477 0.308311 0.728097} 0 Cl1 3229 0.0 1
17 {} Cl -1.0 {0.890433 0.761056 0.800483} 0 Cl1 3230 0.0 1
17 {} Cl -1.0 {0.979397 0.321365 0.516031} 0 Cl1 3231 0.0 1
17 {} Cl -1.0 {0.249353 0.24019 0.302346} 0 Cl1 3232 0.0 1
17 {} Cl -1.0 {0.637244 0.0997593 0.582746} 0 Cl1 3233 0.0 1
17 {} Cl -1.0 {0.116659 0.355757 0.41995} 0 Cl1 3234 0.0 1
17 {} Cl -1.0 {0.0699985 0.392614 0.788244} 0 Cl1 3235 0.0 1
17 {} Cl -1.0 {0.0751752 0.56237 0.900224} 0 Cl1 3236 0.0 1
17 {} Cl -1.0 {0.793954 0.146202 0.270149} 0 Cl1 3237 0.0 1
17 {} Cl -1.0 {0.0492642 0.889554 0.392963} 0 Cl1 3238 0.0 1
17 {} Cl -1.0 {0.878119 0.563054 0.903651} 0 Cl1 3239 0.0 1
17 {} Cl -1.0 {0.972696 0.749908 0.481368} 0 Cl1 3240 0.0 1
17 {} Cl -1.0 {0.203429 0.657796 0.400429} 0 Cl1 3241 0.0 1
17 {} Cl -1.0 {0.290932 0.766407 0.872468} 0 Cl1 3242 0.0 1
17 {} Cl -1.0 {0.130197 0.0688233 0.464986} 0 Cl1 3243 0.0 1
17 {} Cl -1.0 {0.656407 0.853776 0.296475} 0 Cl1 3244 0.0 1
17 {} Cl -1.0 {0.891125 0.46276 0.496699} 0 Cl1 3245 0.0 1
17 {} Cl -1.0 {0.828424 0.600181 0.703382} 0 Cl1 3246 0.0 1
17 {} Cl -1.0 {0.132964 0.711567 0.819533} 0 Cl1 3247 0.0 1
17 {} Cl -1.0 {0.923874 0.0822966 0.488748} 0 Cl1 3248 0.0 1
17 {} Cl -1.0 {0.623867 0.447776 0.317167} 0 Cl1 3249 0.0 1
17 {} Cl -1.0 {0.736696 0.287476 0.597429} 0 Cl1 3250 0.0 1
17 {} Cl -1.0 {0.808166 0.597807 0.765952} 0 Cl1 3251 0.0 1
17 {} Cl -1.0 {0.784332 0.843607 0.376354} 0 Cl1 3252 0.0 1
17 {} Cl -1.0 {0.650208 0.168208 0.772837} 0 Cl1 3253 0.0 1
17 {} Cl -1.0 {0.196328 0.873257 0.575085} 0 Cl1 3254 0.0 1
17 {} Cl -1.0 {0.826791 0.917393 0.291716} 0 Cl1 3255 0.0 1
17 {} Cl -1.0 {0.807688 0.454108 0.789393} 0 Cl1 3256 0.0 1
17 {} Cl -1.0 {0.597657 0.74504 0.314833} 0 Cl1 3257 0.0 1
17 {} Cl -1.0 {0.10861 0.83276 0.947958} 0 Cl1 3258 0.0 1
17 {} Cl -1.0 {0.986457 0.627967 0.571184} 0 Cl1 3259 0.0 1
17 {} Cl -1.0 {0.184338 0.150344 0.687711} 0 Cl1 3260 0.0 1
17 {} Cl -1.0 {0.601374 0.93783 0.573248} 0 Cl1 3261 0.0 1
17 {} Cl -1.0 {0.305165 0.504777 0.914971} 0 Cl1 3262 0.0 1
17 {} Cl -1.0 {0.0694932 0.162671 0.827454} 0 Cl1 3263 0.0 1
17 {} Cl -1.0 {0.333846 0.95454 0.747392} 0 Cl1 3264 0.0 1
17 {} Cl -1.0 {0.053914 0.771649 0.354793} 0 Cl1 3265 0.0 1
17 {} Cl -1.0 {0.404785 0.882706 0.867987} 0 Cl1 3266 0.0 1
17 {} Cl -1.0 {0.345235 0.847863 0.453491} 0 Cl1 3267 0.0 1
17 {} Cl -1.0 {0.892338 0.421658 0.823687} 0 Cl1 3268 0.0 1
17 {} Cl -1.0 {0.65145 0.226962 0.966857} 0 Cl1 3269 0.0 1
17 {} Cl -1.0 {0.00221995 0.336498 0.659281} 0 Cl1 3270 0.0 1
17 {} Cl -1.0 {0.0229405 0.809309 0.931503} 0 Cl1 3271 0.0 1
17 {} Cl -1.0 {0.984932 0.568093 0.897483} 0 Cl1 3272 0.0 1
17 {} Cl -1.0 {0.931215 0.550234 0.420692} 0 Cl1 3273 0.0 1
17 {} Cl -1.0 {0.212017 0.861308 0.351586} 0 Cl1 3274 0.0 1
17 {} Cl -1.0 {0.73819 0.319941 0.409802} 0 Cl1 3275 0.0 1
17 {} Cl -1.0 {0.427319 0.0672037 0.335766} 0 Cl1 3276 0.0 1
17 {} Cl -1.0 {0.112895 0.0829485 0.889091} 0 Cl1 3277 0.0 1
17 {} Cl -1.0 {0.112524 0.287863 0.893984} 0 Cl1 3278 0.0 1
17 {} Cl -1.0 {0.821169 0.772045 0.517943} 0 Cl1 3279 0.0 1
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8 {} o* -0.85599999999999998 {0.504946 0.655043 0.233409} 0 O 10005 0.0 1
1 {} hw 0.42799999999999999 {0.514269 0.664622 0.220471} 0 H1 10006 0.0 1
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8 {} o* -0.85599999999999998 {0.187148 0.785894 0.453787} 0 O 10008 0.0 1
1 {} hw 0.42799999999999999 {0.173361 0.784745 0.466514} 0 H1 10009 0.0 1
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8 {} o* -0.85599999999999998 {0.00224444 0.482704 0.827987} 0 O 10011 0.0 1
1 {} hw 0.42799999999999999 {0.99787 0.498208 0.83752} 0 H1 10012 0.0 1
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8 {} o* -0.85599999999999998 {0.741349 0.166086 0.459625} 0 O 10017 0.0 1
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8 {} o* -0.85599999999999998 {0.96044 0.991308 0.471112} 0 O 10020 0.0 1
1 {} hw 0.42799999999999999 {0.951715 0.984643 0.456317} 0 H1 10021 0.0 1
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8 {} o* -0.85599999999999998 {0.57772 0.227444 0.512825} 0 O 10023 0.0 1
1 {} hw 0.42799999999999999 {0.593091 0.238246 0.51726} 0 H1 10024 0.0 1
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8 {} o* -0.85599999999999998 {0.845278 0.469866 0.366803} 0 O 10026 0.0 1
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8 {} o* -0.85599999999999998 {0.438984 0.841714 0.639792} 0 O 10029 0.0 1
1 {} hw 0.42799999999999999 {0.442593 0.847293 0.622946} 0 H1 10030 0.0 1
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8 {} o* -0.85599999999999998 {0.411112 0.747196 0.305899} 0 O 10032 0.0 1
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8 {} o* -0.85599999999999998 {0.438519 0.602452 0.852882} 0 O 10038 0.0 1
1 {} hw 0.42799999999999999 {0.457577 0.599545 0.849672} 0 H1 10039 0.0 1
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1 {} hw 0.42799999999999999 {0.678007 0.476772 0.699862} 0 H1 10042 0.0 1
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8 {} o* -0.85599999999999998 {0.605769 0.830882 0.57976} 0 O 10047 0.0 1
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8 {} o* -0.85599999999999998 {0.90722 0.331463 0.392679} 0 O 10050 0.0 1
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1 {} hw 0.42799999999999999 {0.758006 0.821369 0.531787} 0 H1 10054 0.0 1
1 {} hw 0.42799999999999999 {0.787092 0.815389 0.539275} 0 H2 10055 0.0 1
8 {} o* -0.85599999999999998 {0.231755 0.627054 0.25357} 0 O 10056 0.0 1
1 {} hw 0.42799999999999999 {0.221987 0.611938 0.259694} 0 H1 10057 0.0 1
1 {} hw 0.42799999999999999 {0.240938 0.620537 0.238948} 0 H2 10058 0.0 1
8 {} o* -0.85599999999999998 {0.652572 0.810182 0.604373} 0 O 10059 0.0 1
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1 {} hw 0.42799999999999999 {0.371133 0.306181 0.855449} 0 H1 10075 0.0 1
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8 {} o* -0.85599999999999998 {0.457926 0.0259637 0.624922} 0 O 10077 0.0 1
1 {} hw 0.42799999999999999 {0.451617 0.0160953 0.639131} 0 H1 10078 0.0 1
1 {} hw 0.42799999999999999 {0.466409 0.0412254 0.632218} 0 H2 10079 0.0 1
8 {} o* -0.85599999999999998 {0.219825 0.976915 0.44764} 0 O 10080 0.0 1
1 {} hw 0.42799999999999999 {0.200241 0.975993 0.447837} 0 H1 10081 0.0 1
1 {} hw 0.42799999999999999 {0.224447 0.981492 0.46455} 0 H2 10082 0.0 1
8 {} o* -0.85599999999999998 {0.407886 0.512534 0.336435} 0 O 10083 0.0 1
1 {} hw 0.42799999999999999 {0.421452 0.520866 0.346727} 0 H1 10084 0.0 1
1 {} hw 0.42799999999999999 {0.401739 0.526496 0.325665} 0 H2 10085 0.0 1
8 {} o* -0.85599999999999998 {0.843462 0.707546 0.431033} 0 O 10086 0.0 1
1 {} hw 0.42799999999999999 {0.838934 0.725657 0.43436} 0 H1 10087 0.0 1
1 {} hw 0.42799999999999999 {0.829314 0.701828 0.419837} 0 H2 10088 0.0 1
8 {} o* -0.85599999999999998 {0.0636318 0.968578 0.999053} 0 O 10089 0.0 1
1 {} hw 0.42799999999999999 {0.0803905 0.969818 0.989802} 0 H1 10090 0.0 1
1 {} hw 0.42799999999999999 {0.0594689 0.986594 0.00315319} 0 H2 10091 0.0 1
8 {} o* -0.85599999999999998 {0.0830638 0.719543 0.349901} 0 O 10092 0.0 1
1 {} hw 0.42799999999999999 {0.0898165 0.719503 0.366765} 0 H1 10093 0.0 1
1 {} hw 0.42799999999999999 {0.0697801 0.73349 0.349863} 0 H2 10094 0.0 1
8 {} o* -0.85599999999999998 {0.62708 0.437302 0.433189} 0 O 10095 0.0 1
1 {} hw 0.42799999999999999 {0.632787 0.419801 0.437711} 0 H1 10096 0.0 1
1 {} hw 0.42799999999999999 {0.614359 0.434431 0.419792} 0 H2 10097 0.0 1
8 {} o* -0.85599999999999998 {0.168609 0.606386 0.902} 0 O 10098 0.0 1
1 {} hw 0.42799999999999999 {0.149844 0.601065 0.900676} 0 H1 10099 0.0 1
1 {} hw 0.42799999999999999 {0.173301 0.611558 0.885261} 0 H2 10100 0.0 1
8 {} o* -0.85599999999999998 {0.972482 0.21744 0.487015} 0 O 10101 0.0 1
1 {} hw 0.42799999999999999 {0.978057 0.234073 0.493964} 0 H1 10102 0.0 1
1 {} hw 0.42799999999999999 {0.953139 0.217023 0.489938} 0 H2 10103 0.0 1
8 {} o* -0.85599999999999998 {0.904388 0.79472 0.670474} 0 O 10104 0.0 1
1 {} hw 0.42799999999999999 {0.898798 0.776663 0.672431} 0 H1 10105 0.0 1
1 {} hw 0.42799999999999999 {0.909069 0.795979 0.653071} 0 H2 10106 0.0 1
8 {} o* -0.85599999999999998 {0.842734 0.977626 0.802013} 0 O 10107 0.0 1
1 {} hw 0.42799999999999999 {0.843728 0.967202 0.81699} 0 H1 10108 0.0 1
1 {} hw 0.42799999999999999 {0.832424 0.966776 0.790707} 0 H2 10109 0.0 1
8 {} o* -0.85599999999999998 {0.485767 0.981296 0.537667} 0 O 10110 0.0 1
1 {} hw 0.42799999999999999 {0.50273 0.989877 0.541551} 0 H1 10111 0.0 1
1 {} hw 0.42799999999999999 {0.489042 0.973417 0.521607} 0 H2 10112 0.0 1
8 {} o* -0.85599999999999998 {0.872508 0.756611 0.347382} 0 O 10113 0.0 1
1 {} hw 0.42799999999999999 {0.873305 0.768038 0.361698} 0 H1 10114 0.0 1
1 {} hw 0.42799999999999999 {0.891334 0.754123 0.342948} 0 H2 10115 0.0 1
8 {} o* -0.85599999999999998 {0.788675 0.093495 0.970406} 0 O 10116 0.0 1
1 {} hw 0.42799999999999999 {0.789133 0.104683 0.984903} 0 H1 10117 0.0 1
1 {} hw 0.42799999999999999 {0.772589 0.082965 0.972854} 0 H2 10118 0.0 1
8 {} o* -0.85599999999999998 {0.64129 0.862187 0.031348} 0 O 10119 0.0 1
1 {} hw 0.42799999999999999 {0.638374 0.84901 0.0439857} 0 H1 10120 0.0 1
1 {} hw 0.42799999999999999 {0.636025 0.87835 0.0394067} 0 H2 10121 0.0 1
8 {} o* -0.85599999999999998 {0.109937 0.217402 0.376845} 0 O 10122 0.0 1
1 {} hw 0.42799999999999999 {0.0940835 0.208365 0.383046} 0 H1 10123 0.0 1
1 {} hw 0.42799999999999999 {0.102493 0.231099 0.366464} 0 H2 10124 0.0 1
8 {} o* -0.85599999999999998 {0.610957 0.943978 0.415281} 0 O 10125 0.0 1
1 {} hw 0.42799999999999999 {0.626326 0.932343 0.417001} 0 H1 10126 0.0 1
1 {} hw 0.42799999999999999 {0.608002 0.950395 0.431966} 0 H2 10127 0.0 1
8 {} o* -0.85599999999999998 {0.849254 0.280245 0.262354} 0 O 10128 0.0 1
1 {} hw 0.42799999999999999 {0.838519 0.267645 0.271489} 0 H1 10129 0.0 1
1 {} hw 0.42799999999999999 {0.864118 0.269935 0.255884} 0 H2 10130 0.0 1
8 {} o* -0.85599999999999998 {0.835647 0.777096 0.641862} 0 O 10131 0.0 1
1 {} hw 0.42799999999999999 {0.818334 0.768902 0.645154} 0 H1 10132 0.0 1
1 {} hw 0.42799999999999999 {0.833899 0.794272 0.649302} 0 H2 10133 0.0 1
8 {} o* -0.85599999999999998 {0.553804 0.276022 0.767797} 0 O 10134 0.0 1
1 {} hw 0.42799999999999999 {0.571329 0.281382 0.774052} 0 H1 10135 0.0 1
1 {} hw 0.42799999999999999 {0.543788 0.292276 0.766627} 0 H2 10136 0.0 1
8 {} o* -0.85599999999999998 {0.961367 0.869878 0.594294} 0 O 10137 0.0 1
1 {} hw 0.42799999999999999 {0.959974 0.866789 0.611971} 0 H1 10138 0.0 1
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8 {} o* -0.85599999999999998 {0.897369 0.285284 0.811273} 0 O 10140 0.0 1
1 {} hw 0.42799999999999999 {0.911904 0.293451 0.802025} 0 H1 10141 0.0 1
1 {} hw 0.42799999999999999 {0.900998 0.290278 0.82828} 0 H2 10142 0.0 1
8 {} o* -0.85599999999999998 {0.408682 0.708557 0.816604} 0 O 10143 0.0 1
1 {} hw 0.42799999999999999 {0.425403 0.700307 0.821796} 0 H1 10144 0.0 1
1 {} hw 0.42799999999999999 {0.414275 0.725926 0.811539} 0 H2 10145 0.0 1
8 {} o* -0.85599999999999998 {0.236614 0.539343 0.816307} 0 O 10146 0.0 1
1 {} hw 0.42799999999999999 {0.229303 0.521916 0.814018} 0 H1 10147 0.0 1
1 {} hw 0.42799999999999999 {0.244987 0.538569 0.832533} 0 H2 10148 0.0 1
8 {} o* -0.85599999999999998 {0.368751 0.133286 0.358663} 0 O 10149 0.0 1
1 {} hw 0.42799999999999999 {0.373962 0.147782 0.369213} 0 H1 10150 0.0 1
1 {} hw 0.42799999999999999 {0.352878 0.139724 0.35006} 0 H2 10151 0.0 1
8 {} o* -0.85599999999999998 {0.133833 0.172516 0.985935} 0 O 10152 0.0 1
1 {} hw 0.42799999999999999 {0.133652 0.154071 0.990095} 0 H1 10153 0.0 1
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8 {} o* -0.85599999999999998 {0.636046 0.373572 0.764945} 0 O 10155 0.0 1
1 {} hw 0.42799999999999999 {0.640998 0.387742 0.775985} 0 H1 10156 0.0 1
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8 {} o* -0.85599999999999998 {0.856758 0.310279 0.572198} 0 O 10158 0.0 1
1 {} hw 0.42799999999999999 {0.848603 0.309621 0.555875} 0 H1 10159 0.0 1
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8 {} o* -0.85599999999999998 {0.708212 0.704823 0.824932} 0 O 10161 0.0 1
1 {} hw 0.42799999999999999 {0.695194 0.692297 0.831225} 0 H1 10162 0.0 1
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8 {} o* -0.85599999999999998 {0.603851 0.277411 0.97143} 0 O 10164 0.0 1
1 {} hw 0.42799999999999999 {0.611725 0.291539 0.980995} 0 H1 10165 0.0 1
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1 {} hw 0.42799999999999999 {0.963196 0.398488 0.821336} 0 H1 10168 0.0 1
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8 {} o* -0.85599999999999998 {0.721325 0.392229 0.67} 0 O 10170 0.0 1
1 {} hw 0.42799999999999999 {0.736948 0.38151 0.673841} 0 H1 10171 0.0 1
1 {} hw 0.42799999999999999 {0.723463 0.39611 0.652527} 0 H2 10172 0.0 1
8 {} o* -0.85599999999999998 {0.980603 0.635804 0.258724} 0 O 10173 0.0 1
1 {} hw 0.42799999999999999 {0.985161 0.654245 0.258908} 0 H1 10174 0.0 1
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8 {} o* -0.85599999999999998 {0.0382716 0.512769 0.805516} 0 O 10176 0.0 1
1 {} hw 0.42799999999999999 {0.0300323 0.518105 0.790019} 0 H1 10177 0.0 1
1 {} hw 0.42799999999999999 {0.0256807 0.500016 0.812124} 0 H2 10178 0.0 1
8 {} o* -0.85599999999999998 {0.884015 0.612797 0.0154843} 0 O 10179 0.0 1
1 {} hw 0.42799999999999999 {0.881034 0.629462 0.0236049} 0 H1 10180 0.0 1
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8 {} o* -0.85599999999999998 {0.1424 0.209815 0.333353} 0 O 10182 0.0 1
1 {} hw 0.42799999999999999 {0.143588 0.224263 0.32177} 0 H1 10183 0.0 1
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8 {} o* -0.85599999999999998 {0.257379 0.0824176 0.962887} 0 O 10185 0.0 1
1 {} hw 0.42799999999999999 {0.249449 0.095204 0.973985} 0 H1 10186 0.0 1
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8 {} o* -0.85599999999999998 {0.89281 0.703525 0.270254} 0 O 10188 0.0 1
1 {} hw 0.42799999999999999 {0.885833 0.715325 0.25773} 0 H1 10189 0.0 1
1 {} hw 0.42799999999999999 {0.896083 0.687441 0.261225} 0 H2 10190 0.0 1
8 {} o* -0.85599999999999998 {0.57634 0.633875 0.396244} 0 O 10191 0.0 1
1 {} hw 0.42799999999999999 {0.594751 0.635181 0.39019} 0 H1 10192 0.0 1
1 {} hw 0.42799999999999999 {0.569833 0.617647 0.389117} 0 H2 10193 0.0 1
8 {} o* -0.85599999999999998 {0.618633 0.983546 0.935769} 0 O 10194 0.0 1
1 {} hw 0.42799999999999999 {0.599993 0.977691 0.935221} 0 H1 10195 0.0 1
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8 {} o* -0.85599999999999998 {0.437029 0.566771 0.249615} 0 O 10197 0.0 1
1 {} hw 0.42799999999999999 {0.429676 0.550645 0.25624} 0 H1 10198 0.0 1
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8 {} o* -0.85599999999999998 {0.573797 0.714064 0.649584} 0 O 10200 0.0 1
1 {} hw 0.42799999999999999 {0.561605 0.701195 0.642562} 0 H1 10201 0.0 1
1 {} hw 0.42799999999999999 {0.577997 0.70708 0.665835} 0 H2 10202 0.0 1
8 {} o* -0.85599999999999998 {0.466067 0.884264 0.865996} 0 O 10203 0.0 1
1 {} hw 0.42799999999999999 {0.446643 0.881673 0.866044} 0 H1 10204 0.0 1
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8 {} o* -0.85599999999999998 {0.649376 0.255305 0.765074} 0 O 10206 0.0 1
1 {} hw 0.42799999999999999 {0.651592 0.271456 0.774264} 0 H1 10207 0.0 1
1 {} hw 0.42799999999999999 {0.653718 0.260188 0.748179} 0 H2 10208 0.0 1
8 {} o* -0.85599999999999998 {0.380695 0.00768841 0.913313} 0 O 10209 0.0 1
1 {} hw 0.42799999999999999 {0.368947 0.000298308 0.925876} 0 H1 10210 0.0 1
1 {} hw 0.42799999999999999 {0.396121 0.0139868 0.922661} 0 H2 10211 0.0 1
8 {} o* -0.85599999999999998 {0.205189 0.971298 0.948886} 0 O 10212 0.0 1
1 {} hw 0.42799999999999999 {0.209071 0.955134 0.940195} 0 H1 10213 0.0 1
1 {} hw 0.42799999999999999 {0.21275 0.968466 0.965242} 0 H2 10214 0.0 1
8 {} o* -0.85599999999999998 {0.717576 0.19397 0.502776} 0 O 10215 0.0 1
1 {} hw 0.42799999999999999 {0.70697 0.198648 0.51722} 0 H1 10216 0.0 1
1 {} hw 0.42799999999999999 {0.705174 0.183703 0.492827} 0 H2 10217 0.0 1
8 {} o* -0.85599999999999998 {0.512914 0.301293 0.484239} 0 O 10218 0.0 1
1 {} hw 0.42799999999999999 {0.526625 0.314847 0.484333} 0 H1 10219 0.0 1
1 {} hw 0.42799999999999999 {0.496052 0.310956 0.484767} 0 H2 10220 0.0 1
8 {} o* -0.85599999999999998 {0.945392 0.803136 0.701411} 0 O 10221 0.0 1
1 {} hw 0.42799999999999999 {0.940375 0.818369 0.71107} 0 H1 10222 0.0 1
1 {} hw 0.42799999999999999 {0.929092 0.799022 0.692218} 0 H2 10223 0.0 1
8 {} o* -0.85599999999999998 {0.0407708 0.720339 0.554568} 0 O 10224 0.0 1
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1 {} hw 0.42799999999999999 {0.885018 0.437102 0.208999} 0 H1 10432 0.0 1
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8 {} o* -0.85599999999999998 {0.740018 0.0342456 0.865308} 0 O 10434 0.0 1
1 {} hw 0.42799999999999999 {0.759431 0.0315798 0.865115} 0 H1 10435 0.0 1
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8 {} o* -0.85599999999999998 {0.597829 0.485601 0.864341} 0 O 10437 0.0 1
1 {} hw 0.42799999999999999 {0.603821 0.467576 0.865327} 0 H1 10438 0.0 1
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8 {} o* -0.85599999999999998 {0.663697 0.91741 0.519095} 0 O 10440 0.0 1
1 {} hw 0.42799999999999999 {0.671746 0.918608 0.502754} 0 H1 10441 0.0 1
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1 {} hw 0.42799999999999999 {0.479601 0.700269 0.457896} 0 H1 10789 0.0 1
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1 {} hw 0.42799999999999999 {0.0834987 0.0854229 0.864332} 0 H1 10792 0.0 1
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1 {} hw 0.42799999999999999 {0.676527 0.628164 0.0221514} 0 H1 10813 0.0 1
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8 {} o* -0.85599999999999998 {0.684095 0.615302 0.341387} 0 O 10815 0.0 1
1 {} hw 0.42799999999999999 {0.66673 0.615213 0.333043} 0 H1 10816 0.0 1
1 {} hw 0.42799999999999999 {0.69104 0.597819 0.338582} 0 H2 10817 0.0 1
8 {} o* -0.85599999999999998 {0.129876 0.290028 0.775546} 0 O 10818 0.0 1
1 {} hw 0.42799999999999999 {0.140981 0.274867 0.779136} 0 H1 10819 0.0 1
1 {} hw 0.42799999999999999 {0.121848 0.294333 0.791419} 0 H2 10820 0.0 1
8 {} o* -0.85599999999999998 {0.0884697 0.659403 0.443215} 0 O 10821 0.0 1
1 {} hw 0.42799999999999999 {0.0944736 0.669961 0.429345} 0 H1 10822 0.0 1
1 {} hw 0.42799999999999999 {0.0825612 0.672196 0.455318} 0 H2 10823 0.0 1
8 {} o* -0.85599999999999998 {0.579838 0.424624 0.389321} 0 O 10824 0.0 1
1 {} hw 0.42799999999999999 {0.59214 0.412175 0.3818} 0 H1 10825 0.0 1
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8 {} o* -0.85599999999999998 {0.148165 0.0415523 0.243199} 0 O 10827 0.0 1
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8 {} o* -0.85599999999999998 {0.734941 0.752987 0.845073} 0 O 10830 0.0 1
1 {} hw 0.42799999999999999 {0.726332 0.76173 0.858924} 0 H1 10831 0.0 1
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8 {} o* -0.85599999999999998 {0.103274 0.916216 0.832809} 0 O 10833 0.0 1
1 {} hw 0.42799999999999999 {0.0884473 0.925576 0.82509} 0 H1 10834 0.0 1
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8 {} o* -0.85599999999999998 {0.768631 0.360534 0.675686} 0 O 10836 0.0 1
1 {} hw 0.42799999999999999 {0.769505 0.366106 0.658535} 0 H1 10837 0.0 1
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8 {} o* -0.85599999999999998 {0.535319 0.19683 0.189344} 0 O 10839 0.0 1
1 {} hw 0.42799999999999999 {0.537732 0.209645 0.202397} 0 H1 10840 0.0 1
1 {} hw 0.42799999999999999 {0.552694 0.196573 0.18102} 0 H2 10841 0.0 1
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1 {} hw 0.42799999999999999 {0.200164 0.80833 0.234465} 0 H1 10870 0.0 1
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1 {} hw 0.42799999999999999 {0.0491662 0.0441083 0.292204} 0 H1 10876 0.0 1
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1 {} hw 0.42799999999999999 {0.0135365 0.54232 0.579447} 0 H1 10882 0.0 1
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8 {} o* -0.85599999999999998 {0.453603 0.00541911 0.579914} 0 O 10884 0.0 1
1 {} hw 0.42799999999999999 {0.453958 0.0119395 0.596778} 0 H1 10885 0.0 1
1 {} hw 0.42799999999999999 {0.449591 0.0208249 0.570107} 0 H2 10886 0.0 1
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1 {} hw 0.42799999999999999 {0.0504827 0.460637 0.775043} 0 H1 10888 0.0 1
1 {} hw 0.42799999999999999 {0.0769343 0.449265 0.784787} 0 H2 10889 0.0 1
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1 {} hw 0.42799999999999999 {0.343404 0.945179 0.843972} 0 H1 10891 0.0 1
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8 {} o* -0.85599999999999998 {0.917506 0.366673 0.649648} 0 O 10893 0.0 1
1 {} hw 0.42799999999999999 {0.910747 0.375351 0.664371} 0 H1 10894 0.0 1
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1 {} hw 0.42799999999999999 {0.734725 0.182683 0.595164} 0 H1 11554 0.0 1
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1 {} hw 0.42799999999999999 {0.289094 0.375243 0.259408} 0 H1 11557 0.0 1
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1 {} hw 0.42799999999999999 {0.891327 0.490005 0.232318} 0 H1 11560 0.0 1
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1 {} hw 0.42799999999999999 {0.144602 0.0748495 0.823535} 0 H1 11566 0.0 1
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8 {} o* -0.85599999999999998 {0.917808 0.516357 0.210603} 0 O 11973 0.0 1
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8 {} o* -0.85599999999999998 {0.860648 0.509874 0.509071} 0 O 11976 0.0 1
1 {} hw 0.42799999999999999 {0.873116 0.495696 0.505634} 0 H1 11977 0.0 1
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8 {} o* -0.85599999999999998 {0.48086 0.0531385 0.238684} 0 O 11979 0.0 1
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1 {} hw 0.42799999999999999 {0.482261 0.0473107 0.221639} 0 H2 11981 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} {49.46855 51.1566 54 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{49.46855 0 0} {0 51.1566 0} {0 0 54}} {{0.0202148637872 0 0} {0 0.0195478198317 0} {0 0 0.0185185185185}}
@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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@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 Subset_Li atom 0
{#a7efc9} {} 0 1 0 0 1 Na Subset_Na atom 0
{#471def} {} 0 1 0 0 1 K Subset_K atom 0
{#818cef} {} 0 1 0 0 1 Mg Subset_Mg atom 0
{#efd2c2} {} 0 1 0 0 1 Cl Subset_Cl atom 0
{#65d9f0} {} 0 1 0 0 1 O(SO4) Subset_O(SO4) atom 0
{#cde532} {} 0 1 0 0 1 S(SO4) Subset_S(SO4) atom 0
{#65d9f0} {} 0 1 0 0 1 O(H2O) Subset_O(H2O) atom 0
{#e5ecef} {} 0 1 0 0 1 H(H2O) Subset_H(H2O) atom 0
{#65d9f0} {} 0 1 0 0 1 Layer1 Subset_Layer1 atom 0
@end
@Columns Subset_Cl
	Atom	reference	Atom
@end
@data
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3130
3131
3132
3133
3134
3135
3136
3137
3138
3139
3140
3141
3142
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3145
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3150
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3153
3154
3155
3156
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3158
3159
3160
3161
3162
3163
3164
3165
3166
3167
3168
3169
3170
3171
3172
3173
3174
3175
3176
3177
3178
3179
3180
3181
3182
3183
3184
3185
3186
3187
3188
3189
3190
3191
3192
3193
3194
3195
3196
3197
3198
3199
3200
3201
3202
3203
3204
3205
3206
3207
3208
3209
3210
3211
3212
3213
3214
3215
3216
3217
3218
3219
3220
3221
3222
3223
3224
3225
3226
3227
3228
3229
3230
3231
3232
3233
3234
3235
3236
3237
3238
3239
3240
3241
3242
3243
3244
3245
3246
3247
3248
3249
3250
3251
3252
3253
3254
3255
3256
3257
3258
3259
3260
3261
3262
3263
3264
3265
3266
3267
3268
3269
3270
3271
3272
3273
3274
3275
3276
3277
3278
3279
3280
3281
3282
3283
3284
3285
3286
3287
3288
3289
3290
3291
3292
3293
3294
3295
3296
3297
3298
3299
3300
3301
3302
3303
3304
3305
3306
3307
3308
3309
3310
3311
3312
3313
3314
3315
3316
3317
3318
3319
3320
3321
3322
3323
3324
3325
3326
3327
3328
3329
3330
3331
3332
3333
3334
3335
3336
3337
3338
3339
3340
3341
3342
3343
3344
3345
3346
3347
3348
3349
3350
3351
3352
3353
3354
3355
3356
3357
3358
3359
3360
3361
3362
3363
3364
3365
3366
3367
3368
3369
3370
3371
3372
3373
3374
3375
3376
3377
3378
3379
3380
3381
3382
3383
3384
3385
3386
3387
3388
3389
3390
3391
3392
3393
3394
3395
3396
3397
3398
3399
3400
3401
3402
3403
3404
3405
3406
3407
3408
3409
3410
3411
3412
3413
3414
3415
3416
3417
3418
3419
3420
3421
3422
3423
3424
3425
3426
3427
3428
3429
3430
3431
3432
3433
3434
3435
3436
3437
3438
3439
3440
3441
3442
3443
3444
3445
3446
3447
3448
3449
3450
3451
3452
3453
3454
3455
3456
3457
3458
3459
3460
3461
3462
3463
3464
3465
3466
3467
3468
3469
3470
3471
3472
3473
3474
3475
3476
3477
3478
3479
3480
3481
3482
3483
3484
3485
3486
3487
3488
3489
3490
3491
3492
3493
3494
3495
3496
3497
3498
3499
3500
3501
3502
3503
3504
3505
3506
3507
3508
3509
3510
3511
3512
3513
3514
3515
3516
3517
3518
3519
3520
3521
@end
@Columns Subset_H(H2O)
	Atom	reference	Atom
@end
@data
3678
3679
3681
3682
3684
3685
3687
3688
3690
3691
3693
3694
3696
3697
3699
3700
3702
3703
3705
3706
3708
3709
3711
3712
3714
3715
3717
3718
3720
3721
3723
3724
3726
3727
3729
3730
3732
3733
3735
3736
3738
3739
3741
3742
3744
3745
3747
3748
3750
3751
3753
3754
3756
3757
3759
3760
3762
3763
3765
3766
3768
3769
3771
3772
3774
3775
3777
3778
3780
3781
3783
3784
3786
3787
3789
3790
3792
3793
3795
3796
3798
3799
3801
3802
3804
3805
3807
3808
3810
3811
3813
3814
3816
3817
3819
3820
3822
3823
3825
3826
3828
3829
3831
3832
3834
3835
3837
3838
3840
3841
3843
3844
3846
3847
3849
3850
3852
3853
3855
3856
3858
3859
3861
3862
3864
3865
3867
3868
3870
3871
3873
3874
3876
3877
3879
3880
3882
3883
3885
3886
3888
3889
3891
3892
3894
3895
3897
3898
3900
3901
3903
3904
3906
3907
3909
3910
3912
3913
3915
3916
3918
3919
3921
3922
3924
3925
3927
3928
3930
3931
3933
3934
3936
3937
3939
3940
3942
3943
3945
3946
3948
3949
3951
3952
3954
3955
3957
3958
3960
3961
3963
3964
3966
3967
3969
3970
3972
3973
3975
3976
3978
3979
3981
3982
3984
3985
3987
3988
3990
3991
3993
3994
3996
3997
3999
4000
4002
4003
4005
4006
4008
4009
4011
4012
4014
4015
4017
4018
4020
4021
4023
4024
4026
4027
4029
4030
4032
4033
4035
4036
4038
4039
4041
4042
4044
4045
4047
4048
4050
4051
4053
4054
4056
4057
4059
4060
4062
4063
4065
4066
4068
4069
4071
4072
4074
4075
4077
4078
4080
4081
4083
4084
4086
4087
4089
4090
4092
4093
4095
4096
4098
4099
4101
4102
4104
4105
4107
4108
4110
4111
4113
4114
4116
4117
4119
4120
4122
4123
4125
4126
4128
4129
4131
4132
4134
4135
4137
4138
4140
4141
4143
4144
4146
4147
4149
4150
4152
4153
4155
4156
4158
4159
4161
4162
4164
4165
4167
4168
4170
4171
4173
4174
4176
4177
4179
4180
4182
4183
4185
4186
4188
4189
4191
4192
4194
4195
4197
4198
4200
4201
4203
4204
4206
4207
4209
4210
4212
4213
4215
4216
4218
4219
4221
4222
4224
4225
4227
4228
4230
4231
4233
4234
4236
4237
4239
4240
4242
4243
4245
4246
4248
4249
4251
4252
4254
4255
4257
4258
4260
4261
4263
4264
4266
4267
4269
4270
4272
4273
4275
4276
4278
4279
4281
4282
4284
4285
4287
4288
4290
4291
4293
4294
4296
4297
4299
4300
4302
4303
4305
4306
4308
4309
4311
4312
4314
4315
4317
4318
4320
4321
4323
4324
4326
4327
4329
4330
4332
4333
4335
4336
4338
4339
4341
4342
4344
4345
4347
4348
4350
4351
4353
4354
4356
4357
4359
4360
4362
4363
4365
4366
4368
4369
4371
4372
4374
4375
4377
4378
4380
4381
4383
4384
4386
4387
4389
4390
4392
4393
4395
4396
4398
4399
4401
4402
4404
4405
4407
4408
4410
4411
4413
4414
4416
4417
4419
4420
4422
4423
4425
4426
4428
4429
4431
4432
4434
4435
4437
4438
4440
4441
4443
4444
4446
4447
4449
4450
4452
4453
4455
4456
4458
4459
4461
4462
4464
4465
4467
4468
4470
4471
4473
4474
4476
4477
4479
4480
4482
4483
4485
4486
4488
4489
4491
4492
4494
4495
4497
4498
4500
4501
4503
4504
4506
4507
4509
4510
4512
4513
4515
4516
4518
4519
4521
4522
4524
4525
4527
4528
4530
4531
4533
4534
4536
4537
4539
4540
4542
4543
4545
4546
4548
4549
4551
4552
4554
4555
4557
4558
4560
4561
4563
4564
4566
4567
4569
4570
4572
4573
4575
4576
4578
4579
4581
4582
4584
4585
4587
4588
4590
4591
4593
4594
4596
4597
4599
4600
4602
4603
4605
4606
4608
4609
4611
4612
4614
4615
4617
4618
4620
4621
4623
4624
4626
4627
4629
4630
4632
4633
4635
4636
4638
4639
4641
4642
4644
4645
4647
4648
4650
4651
4653
4654
4656
4657
4659
4660
4662
4663
4665
4666
4668
4669
4671
4672
4674
4675
4677
4678
4680
4681
4683
4684
4686
4687
4689
4690
4692
4693
4695
4696
4698
4699
4701
4702
4704
4705
4707
4708
4710
4711
4713
4714
4716
4717
4719
4720
4722
4723
4725
4726
4728
4729
4731
4732
4734
4735
4737
4738
4740
4741
4743
4744
4746
4747
4749
4750
4752
4753
4755
4756
4758
4759
4761
4762
4764
4765
4767
4768
4770
4771
4773
4774
4776
4777
4779
4780
4782
4783
4785
4786
4788
4789
4791
4792
4794
4795
4797
4798
4800
4801
4803
4804
4806
4807
4809
4810
4812
4813
4815
4816
4818
4819
4821
4822
4824
4825
4827
4828
4830
4831
4833
4834
4836
4837
4839
4840
4842
4843
4845
4846
4848
4849
4851
4852
4854
4855
4857
4858
4860
4861
4863
4864
4866
4867
4869
4870
4872
4873
4875
4876
4878
4879
4881
4882
4884
4885
4887
4888
4890
4891
4893
4894
4896
4897
4899
4900
4902
4903
4905
4906
4908
4909
4911
4912
4914
4915
4917
4918
4920
4921
4923
4924
4926
4927
4929
4930
4932
4933
4935
4936
4938
4939
4941
4942
4944
4945
4947
4948
4950
4951
4953
4954
4956
4957
4959
4960
4962
4963
4965
4966
4968
4969
4971
4972
4974
4975
4977
4978
4980
4981
4983
4984
4986
4987
4989
4990
4992
4993
4995
4996
4998
4999
5001
5002
5004
5005
5007
5008
5010
5011
5013
5014
5016
5017
5019
5020
5022
5023
5025
5026
5028
5029
5031
5032
5034
5035
5037
5038
5040
5041
5043
5044
5046
5047
5049
5050
5052
5053
5055
5056
5058
5059
5061
5062
5064
5065
5067
5068
5070
5071
5073
5074
5076
5077
5079
5080
5082
5083
5085
5086
5088
5089
5091
5092
5094
5095
5097
5098
5100
5101
5103
5104
5106
5107
5109
5110
5112
5113
5115
5116
5118
5119
5121
5122
5124
5125
5127
5128
5130
5131
5133
5134
5136
5137
5139
5140
5142
5143
5145
5146
5148
5149
5151
5152
5154
5155
5157
5158
5160
5161
5163
5164
5166
5167
5169
5170
5172
5173
5175
5176
5178
5179
5181
5182
5184
5185
5187
5188
5190
5191
5193
5194
5196
5197
5199
5200
5202
5203
5205
5206
5208
5209
5211
5212
5214
5215
5217
5218
5220
5221
5223
5224
5226
5227
5229
5230
5232
5233
5235
5236
5238
5239
5241
5242
5244
5245
5247
5248
5250
5251
5253
5254
5256
5257
5259
5260
5262
5263
5265
5266
5268
5269
5271
5272
5274
5275
5277
5278
5280
5281
5283
5284
5286
5287
5289
5290
5292
5293
5295
5296
5298
5299
5301
5302
5304
5305
5307
5308
5310
5311
5313
5314
5316
5317
5319
5320
5322
5323
5325
5326
5328
5329
5331
5332
5334
5335
5337
5338
5340
5341
5343
5344
5346
5347
5349
5350
5352
5353
5355
5356
5358
5359
5361
5362
5364
5365
5367
5368
5370
5371
5373
5374
5376
5377
5379
5380
5382
5383
5385
5386
5388
5389
5391
5392
5394
5395
5397
5398
5400
5401
5403
5404
5406
5407
5409
5410
5412
5413
5415
5416
5418
5419
5421
5422
5424
5425
5427
5428
5430
5431
5433
5434
5436
5437
5439
5440
5442
5443
5445
5446
5448
5449
5451
5452
5454
5455
5457
5458
5460
5461
5463
5464
5466
5467
5469
5470
5472
5473
5475
5476
5478
5479
5481
5482
5484
5485
5487
5488
5490
5491
5493
5494
5496
5497
5499
5500
5502
5503
5505
5506
5508
5509
5511
5512
5514
5515
5517
5518
5520
5521
5523
5524
5526
5527
5529
5530
5532
5533
5535
5536
5538
5539
5541
5542
5544
5545
5547
5548
5550
5551
5553
5554
5556
5557
5559
5560
5562
5563
5565
5566
5568
5569
5571
5572
5574
5575
5577
5578
5580
5581
5583
5584
5586
5587
5589
5590
5592
5593
5595
5596
5598
5599
5601
5602
5604
5605
5607
5608
5610
5611
5613
5614
5616
5617
5619
5620
5622
5623
5625
5626
5628
5629
5631
5632
5634
5635
5637
5638
5640
5641
5643
5644
5646
5647
5649
5650
5652
5653
5655
5656
5658
5659
5661
5662
5664
5665
5667
5668
5670
5671
5673
5674
5676
5677
5679
5680
5682
5683
5685
5686
5688
5689
5691
5692
5694
5695
5697
5698
5700
5701
5703
5704
5706
5707
5709
5710
5712
5713
5715
5716
5718
5719
5721
5722
5724
5725
5727
5728
5730
5731
5733
5734
5736
5737
5739
5740
5742
5743
5745
5746
5748
5749
5751
5752
5754
5755
5757
5758
5760
5761
5763
5764
5766
5767
5769
5770
5772
5773
5775
5776
5778
5779
5781
5782
5784
5785
5787
5788
5790
5791
5793
5794
5796
5797
5799
5800
5802
5803
5805
5806
5808
5809
5811
5812
5814
5815
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5818
5820
5821
5823
5824
5826
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5829
5830
5832
5833
5835
5836
5838
5839
5841
5842
5844
5845
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5850
5851
5853
5854
5856
5857
5859
5860
5862
5863
5865
5866
5868
5869
5871
5872
5874
5875
5877
5878
5880
5881
5883
5884
5886
5887
5889
5890
5892
5893
5895
5896
5898
5899
5901
5902
5904
5905
5907
5908
5910
5911
5913
5914
5916
5917
5919
5920
5922
5923
5925
5926
5928
5929
5931
5932
5934
5935
5937
5938
5940
5941
5943
5944
5946
5947
5949
5950
5952
5953
5955
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5958
5959
5961
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5970
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5991
5992
5994
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6000
6001
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6015
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6019
6021
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@end
@Columns Subset_K
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@end
@data
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@end
@Columns Subset_Layer1
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@end
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@end
@Columns Subset_Layer2
	Atom	reference	Atom
@end
@data
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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
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
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
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
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
1972
1973
1974
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
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
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
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
2790
2791
2792
2793
2794
2795
2796
2797
2798
2799
2800
2801
2802
2803
2804
2805
2806
2807
2808
2809
2810
2811
2812
2813
2814
2815
2816
2817
2818
2819
2820
2821
2822
2823
2824
2825
2826
2827
2828
2829
2830
2831
2832
2833
2834
2835
2836
2837
2838
2839
2840
2841
2842
2843
2844
2845
2846
2847
2848
2849
2850
2851
2852
2853
2854
2855
2856
2857
2858
2859
2860
2861
2862
2863
2864
2865
2866
2867
2868
2869
2870
2871
2872
2873
2874
2875
2876
2877
2878
2879
@end
@Columns Subset_Li
	Atom	reference	Atom
@end
@data
2880
2881
2882
2883
2884
2885
2886
2887
2888
2889
@end
@Columns Subset_Mg
	Atom	reference	Atom
@end
@data
2923
2924
2925
2926
2927
2928
2929
2930
2931
2932
2933
2934
2935
2936
2937
2938
2939
2940
2941
2942
2943
2944
2945
2946
2947
2948
2949
2950
2951
2952
2953
2954
2955
2956
2957
2958
2959
2960
2961
2962
2963
2964
2965
2966
2967
2968
2969
2970
2971
2972
2973
2974
2975
2976
2977
2978
2979
2980
2981
2982
2983
2984
2985
2986
2987
2988
2989
2990
2991
2992
2993
2994
2995
2996
2997
2998
2999
3000
3001
3002
3003
3004
3005
3006
3007
3008
3009
3010
3011
3012
3013
3014
3015
3016
3017
3018
3019
3020
3021
3022
3023
3024
3025
3026
3027
3028
3029
3030
3031
3032
3033
3034
3035
3036
3037
3038
3039
3040
3041
3042
3043
3044
3045
3046
3047
3048
3049
3050
3051
3052
3053
3054
3055
3056
3057
3058
3059
3060
3061
3062
3063
3064
3065
3066
3067
3068
3069
3070
3071
3072
3073
3074
3075
3076
3077
3078
3079
3080
3081
3082
3083
3084
3085
3086
3087
3088
3089
3090
3091
3092
3093
3094
3095
3096
3097
3098
3099
3100
3101
3102
3103
3104
3105
3106
3107
3108
3109
3110
3111
3112
3113
3114
3115
3116
3117
3118
3119
3120
3121
3122
3123
3124
3125
3126
3127
3128
@end
@Columns Subset_Na
	Atom	reference	Atom
@end
@data
2890
2891
@end
@Columns Subset_O(H2O)
	Atom	reference	Atom
@end
@data
3677
3680
3683
3686
3689
3692
3695
3698
3701
3704
3707
3710
3713
3716
3719
3722
3725
3728
3731
3734
3737
3740
3743
3746
3749
3752
3755
3758
3761
3764
3767
3770
3773
3776
3779
3782
3785
3788
3791
3794
3797
3800
3803
3806
3809
3812
3815
3818
3821
3824
3827
3830
3833
3836
3839
3842
3845
3848
3851
3854
3857
3860
3863
3866
3869
3872
3875
3878
3881
3884
3887
3890
3893
3896
3899
3902
3905
3908
3911
3914
3917
3920
3923
3926
3929
3932
3935
3938
3941
3944
3947
3950
3953
3956
3959
3962
3965
3968
3971
3974
3977
3980
3983
3986
3989
3992
3995
3998
4001
4004
4007
4010
4013
4016
4019
4022
4025
4028
4031
4034
4037
4040
4043
4046
4049
4052
4055
4058
4061
4064
4067
4070
4073
4076
4079
4082
4085
4088
4091
4094
4097
4100
4103
4106
4109
4112
4115
4118
4121
4124
4127
4130
4133
4136
4139
4142
4145
4148
4151
4154
4157
4160
4163
4166
4169
4172
4175
4178
4181
4184
4187
4190
4193
4196
4199
4202
4205
4208
4211
4214
4217
4220
4223
4226
4229
4232
4235
4238
4241
4244
4247
4250
4253
4256
4259
4262
4265
4268
4271
4274
4277
4280
4283
4286
4289
4292
4295
4298
4301
4304
4307
4310
4313
4316
4319
4322
4325
4328
4331
4334
4337
4340
4343
4346
4349
4352
4355
4358
4361
4364
4367
4370
4373
4376
4379
4382
4385
4388
4391
4394
4397
4400
4403
4406
4409
4412
4415
4418
4421
4424
4427
4430
4433
4436
4439
4442
4445
4448
4451
4454
4457
4460
4463
4466
4469
4472
4475
4478
4481
4484
4487
4490
4493
4496
4499
4502
4505
4508
4511
4514
4517
4520
4523
4526
4529
4532
4535
4538
4541
4544
4547
4550
4553
4556
4559
4562
4565
4568
4571
4574
4577
4580
4583
4586
4589
4592
4595
4598
4601
4604
4607
4610
4613
4616
4619
4622
4625
4628
4631
4634
4637
4640
4643
4646
4649
4652
4655
4658
4661
4664
4667
4670
4673
4676
4679
4682
4685
4688
4691
4694
4697
4700
4703
4706
4709
4712
4715
4718
4721
4724
4727
4730
4733
4736
4739
4742
4745
4748
4751
4754
4757
4760
4763
4766
4769
4772
4775
4778
4781
4784
4787
4790
4793
4796
4799
4802
4805
4808
4811
4814
4817
4820
4823
4826
4829
4832
4835
4838
4841
4844
4847
4850
4853
4856
4859
4862
4865
4868
4871
4874
4877
4880
4883
4886
4889
4892
4895
4898
4901
4904
4907
4910
4913
4916
4919
4922
4925
4928
4931
4934
4937
4940
4943
4946
4949
4952
4955
4958
4961
4964
4967
4970
4973
4976
4979
4982
4985
4988
4991
4994
4997
5000
5003
5006
5009
5012
5015
5018
5021
5024
5027
5030
5033
5036
5039
5042
5045
5048
5051
5054
5057
5060
5063
5066
5069
5072
5075
5078
5081
5084
5087
5090
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11237
11240
11243
11246
11249
11252
11255
11258
11261
11264
11267
11270
11273
11276
11279
11282
11285
11288
11291
11294
11297
11300
11303
11306
11309
11312
11315
11318
11321
11324
11327
11330
11333
11336
11339
11342
11345
11348
11351
11354
11357
11360
11363
11366
11369
11372
11375
11378
11381
11384
11387
11390
11393
11396
11399
11402
11405
11408
11411
11414
11417
11420
11423
11426
11429
11432
11435
11438
11441
11444
11447
11450
11453
11456
11459
11462
11465
11468
11471
11474
11477
11480
11483
11486
11489
11492
11495
11498
11501
11504
11507
11510
11513
11516
11519
11522
11525
11528
11531
11534
11537
11540
11543
11546
11549
11552
11555
11558
11561
11564
11567
11570
11573
11576
11579
11582
11585
11588
11591
11594
11597
11600
11603
11606
11609
11612
11615
11618
11621
11624
11627
11630
11633
11636
11639
11642
11645
11648
11651
11654
11657
11660
11663
11666
11669
11672
11675
11678
11681
11684
11687
11690
11693
11696
11699
11702
11705
11708
11711
11714
11717
11720
11723
11726
11729
11732
11735
11738
11741
11744
11747
11750
11753
11756
11759
11762
11765
11768
11771
11774
11777
11780
11783
11786
11789
11792
11795
11798
11801
11804
11807
11810
11813
11816
11819
11822
11825
11828
11831
11834
11837
11840
11843
11846
11849
11852
11855
11858
11861
11864
11867
11870
11873
11876
11879
11882
11885
11888
11891
11894
11897
11900
11903
11906
11909
11912
11915
11918
11921
11924
11927
11930
11933
11936
11939
11942
11945
11948
11951
11954
11957
11960
11963
11966
11969
11972
11975
11978
@end
@Columns Subset_O(SO4)
	Atom	reference	Atom
@end
@data
3523
3524
3525
3526
3528
3529
3530
3531
3533
3534
3535
3536
3538
3539
3540
3541
3543
3544
3545
3546
3548
3549
3550
3551
3553
3554
3555
3556
3558
3559
3560
3561
3563
3564
3565
3566
3568
3569
3570
3571
3573
3574
3575
3576
3578
3579
3580
3581
3583
3584
3585
3586
3588
3589
3590
3591
3593
3594
3595
3596
3598
3599
3600
3601
3603
3604
3605
3606
3608
3609
3610
3611
3613
3614
3615
3616
3618
3619
3620
3621
3623
3624
3625
3626
3628
3629
3630
3631
3633
3634
3635
3636
3638
3639
3640
3641
3643
3644
3645
3646
3648
3649
3650
3651
3653
3654
3655
3656
3658
3659
3660
3661
3663
3664
3665
3666
3668
3669
3670
3671
3673
3674
3675
3676
@end
@Columns Subset_S(SO4)
	Atom	reference	Atom
@end
@data
3522
3527
3532
3537
3542
3547
3552
3557
3562
3567
3572
3577
3582
3587
3592
3597
3602
3607
3612
3617
3622
3627
3632
3637
3642
3647
3652
3657
3662
3667
3672
@end