#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
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19 {} K+ 1.0 {0.495573 0.373625 0.268916} 0 K2 2 0.0 -1
19 {} K+ 1.0 {0.498505 0.125785 0.128984} 7 K3 3 0.0 -1
19 {} K+ 1.0 {0.498505 0.375787 0.171433} 7 K4 4 0.0 -1
19 {} K+ 1.0 {0.499696 0.127587 0.224334} 0 K5 5 0.0 -1
19 {} K+ 1.0 {0.503675 0.378132 0.0786427} 0 K6 6 0.0 -1
19 {} K+ 1.0 {0.165993 0.227284 0.971932} 0 K7 7 0.0 -1
19 {} K+ 1.0 {0.244379 0.369657 0.275188} 0 K8 8 0.0 -1
19 {} K+ 1.0 {0.248505 0.125785 0.12427} 7 K9 9 0.0 -1
19 {} K+ 1.0 {0.248505 0.375786 0.176147} 7 K10 10 0.0 -1
19 {} K+ 1.0 {0.242948 0.128236 0.224253} 0 K11 11 0.0 -1
19 {} K+ 1.0 {0.244343 0.383187 0.0765399} 0 K12 12 0.0 -1
19 {} K+ 1.0 {0.0772871 0.0412126 0.0797797} 0 K13 13 0.0 -1
19 {} K+ 1.0 {0.418123 0.210345 0.0814701} 0 K14 14 0.0 -1
19 {} K+ 1.0 {0.414228 0.453021 0.217106} 0 K15 15 0.0 -1
19 {} K+ 1.0 {0.0744588 0.295278 0.221594} 0 K16 16 0.0 -1
19 {} K+ 1.0 {0.0784537 0.043817 0.17608} 7 K17 17 0.0 -1
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19 {} K+ 1.0 {0.165098 0.0471558 0.270011} 0 K33 33 0.0 -1
19 {} K+ 1.0 {0.331845 0.209716 0.271386} 0 K34 34 0.0 -1
19 {} K+ 1.0 {0.329564 0.46468 0.0322259} 0 K35 35 0.0 -1
19 {} K+ 1.0 {0.164785 0.304263 0.0346286} 0 K36 36 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.377116 0.137508 0.0279643} 0 Mg2 38 0.0 -1
12 {} mg+ 2.0001000000000002 {0.371893 0.372627 0.271355} 0 Mg3 39 0.0 -1
12 {} mg+ 2.0001000000000002 {0.119597 0.375252 0.270507} 0 Mg4 40 0.0 -1
12 {} mg+ 2.0001000000000002 {0.123535 0.125367 0.12651} 7 Mg5 41 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.123535 0.375367 0.173909} 7 Mg8 44 0.0 -1
12 {} mg+ 2.0001000000000002 {0.125616 0.124524 0.223758} 0 Mg9 45 0.0 -1
12 {} mg+ 2.0001000000000002 {0.371765 0.12696 0.223638} 0 Mg10 46 0.0 -1
12 {} mg+ 2.0001000000000002 {0.371848 0.373108 0.0776155} 0 Mg11 47 0.0 -1
12 {} mg+ 2.0001000000000002 {0.123975 0.375111 0.0779805} 0 Mg12 48 0.0 -1
12 {} mg+ 2.0001000000000002 {0.0386198 0.213395 0.0780202} 0 Mg13 49 0.0 -1
12 {} mg+ 2.0001000000000002 {0.454958 0.0422826 0.077243} 0 Mg14 50 0.0 -1
12 {} mg+ 2.0001000000000002 {0.452741 0.290537 0.221179} 0 Mg15 51 0.0 -1
12 {} mg+ 2.0001000000000002 {0.044001 0.453807 0.222052} 0 Mg16 52 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.455421 0.0415137 0.174108} 7 Mg18 54 0.0 -1
12 {} mg+ 2.0001000000000002 {0.455422 0.291514 0.12631} 7 Mg19 55 0.0 -1
12 {} mg+ 2.0001000000000002 {0.0415882 0.460057 0.12631} 7 Mg20 56 0.0 -1
12 {} mg+ 2.0001000000000002 {0.0400865 0.217667 0.27023} 0 Mg21 57 0.0 -1
12 {} mg+ 2.0001000000000002 {0.456377 0.0349536 0.273664} 0 Mg22 58 0.0 -1
12 {} mg+ 2.0001000000000002 {0.454457 0.291628 0.0283435} 0 Mg23 59 0.0 -1
12 {} mg+ 2.0001000000000002 {0.0469498 0.460377 0.0313294} 0 Mg24 60 0.0 -1
12 {} mg+ 2.0001000000000002 {0.2008 0.209604 0.0788392} 0 Mg25 61 0.0 -1
12 {} mg+ 2.0001000000000002 {0.290228 0.0473386 0.0767826} 0 Mg26 62 0.0 -1
12 {} mg+ 2.0001000000000002 {0.292801 0.29217 0.222309} 0 Mg27 63 0.0 -1
12 {} mg+ 2.0001000000000002 {0.204256 0.462693 0.221761} 0 Mg28 64 0.0 -1
12 {} mg+ 2.0001000000000002 {0.205346 0.209557 0.174056} 7 Mg29 65 0.0 -1
12 {} mg+ 2.0001000000000002 {0.291665 0.0420142 0.174056} 7 Mg30 66 0.0 -1
12 {} mg+ 2.0001000000000002 {0.291665 0.292014 0.126363} 7 Mg31 67 0.0 -1
12 {} mg+ 2.0001000000000002 {0.205345 0.459558 0.126363} 7 Mg32 68 0.0 -1
12 {} mg+ 2.0001000000000002 {0.199244 0.210468 0.26926} 0 Mg33 69 0.0 -1
12 {} mg+ 2.0001000000000002 {0.295201 0.0486873 0.274054} 0 Mg34 70 0.0 -1
12 {} mg+ 2.0001000000000002 {0.296911 0.298188 0.032567} 0 Mg35 71 0.0 -1
12 {} mg+ 2.0001000000000002 {0.201148 0.466953 0.0277088} 0 Mg36 72 0.0 -1
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17 {} Cl -1.0 {0.123315 0.123957 0.174173} 7 Cl8 80 0.0 -1
17 {} Cl -1.0 {0.127502 0.37378 0.222825} 0 Cl9 81 0.0 -1
17 {} Cl -1.0 {0.373216 0.382027 0.223866} 0 Cl10 82 0.0 -1
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1 {} hw 0.42799999999999999 {0.832492 0.529188 0.195522} 7 H1698 3282 0.0 -1
1 {} hw 0.42799999999999999 {0.832493 0.779187 0.104897} 7 H1699 3283 0.0 -1
1 {} hw 0.42799999999999999 {0.664517 0.972385 0.104897} 7 H1700 3284 0.0 -1
1 {} hw 0.42799999999999999 {0.693341 0.683756 0.295699} 0 H1701 3285 0.0 -1
1 {} hw 0.42799999999999999 {0.829137 0.509847 0.294899} 0 H1702 3286 0.0 -1
1 {} hw 0.42799999999999999 {0.824728 0.77415 0.0107686} 0 H1703 3287 0.0 -1
1 {} hw 0.42799999999999999 {0.6981 0.89326 0.00927917} 0 H1704 3288 0.0 -1
1 {} hw 0.42799999999999999 {0.548926 0.706087 0.0480736} 0 H1705 3289 0.0 -1
1 {} hw 0.42799999999999999 {0.938897 0.543975 0.0479533} 0 H1706 3290 0.0 -1
1 {} hw 0.42799999999999999 {0.941816 0.793416 0.251336} 0 H1707 3291 0.0 -1
1 {} hw 0.42799999999999999 {0.557311 0.95543 0.249676} 0 H1708 3292 0.0 -1
1 {} hw 0.42799999999999999 {0.555803 0.707652 0.145296} 7 H1709 3293 0.0 -1
1 {} hw 0.42799999999999999 {0.941208 0.543919 0.145295} 7 H1710 3294 0.0 -1
1 {} hw 0.42799999999999999 {0.941208 0.793921 0.155123} 7 H1711 3295 0.0 -1
1 {} hw 0.42799999999999999 {0.555801 0.957652 0.155124} 7 H1712 3296 0.0 -1
1 {} hw 0.42799999999999999 {0.533444 0.644525 0.252083} 0 H1713 3297 0.0 -1
1 {} hw 0.42799999999999999 {0.93777 0.538075 0.240692} 0 H1714 3298 0.0 -1
1 {} hw 0.42799999999999999 {0.954998 0.816013 0.0545343} 0 H1715 3299 0.0 -1
1 {} hw 0.42799999999999999 {0.579042 0.966614 0.0472091} 0 H1716 3300 0.0 -1
1 {} hw 0.42799999999999999 {0.689706 0.70486 0.105581} 0 H1717 3301 0.0 -1
1 {} hw 0.42799999999999999 {0.803682 0.551698 0.104947} 0 H1718 3302 0.0 -1
1 {} hw 0.42799999999999999 {0.809179 0.790368 0.192708} 0 H1719 3303 0.0 -1
1 {} hw 0.42799999999999999 {0.665231 0.962159 0.200857} 0 H1720 3304 0.0 -1
1 {} hw 0.42799999999999999 {0.691378 0.706664 0.203001} 7 H1721 3305 0.0 -1
1 {} hw 0.42799999999999999 {0.805632 0.544908 0.203001} 7 H1722 3306 0.0 -1
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1 {} hw 0.42799999999999999 {0.667818 0.712978 0.292446} 0 H1725 3309 0.0 -1
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1 {} hw 0.42799999999999999 {0.696339 0.436452 0.9989} 0 H1728 3312 0.0 -1
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3 {} Li+ 1.0 {0.597039 0.290546 0.344006} 0 Li3 3315 0.0 -1
3 {} Li+ 1.0 {0.230381 0.211157 0.559601} 0 Li4 3316 0.0 -1
3 {} Li+ 1.0 {0.656343 0.977659 0.486243} 0 Li5 3317 0.0 -1
3 {} Li+ 1.0 {0.846116 0.124099 0.896522} 0 Li6 3318 0.0 -1
3 {} Li+ 1.0 {0.373249 0.686834 0.360178} 0 Li7 3319 0.0 -1
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3 {} Li+ 1.0 {0.269427 0.437694 0.752086} 0 Li12 3324 0.0 -1
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3 {} Li+ 1.0 {0.228472 0.577425 0.870202} 0 Li14 3326 0.0 -1
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19 {} K+ 1.0 {0.0839238 0.166027 0.803622} 0 K2 3328 0.0 -1
19 {} K+ 1.0 {0.115622 0.177437 0.718135} 0 K3 3329 0.0 -1
19 {} K+ 1.0 {0.195162 0.776569 0.481037} 0 K4 3330 0.0 -1
19 {} K+ 1.0 {0.293028 0.155027 0.551552} 0 K5 3331 0.0 -1
19 {} K+ 1.0 {0.243525 0.912196 0.886413} 0 K6 3332 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.9421 0.575509 0.777779} 0 Mg86 3418 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.636621 0.0540787 0.775855} 0 Mg100 3432 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.48288 0.586147 0.870682} 0 Mg229 3561 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.105941 0.784196 0.395037} 0 Mg233 3565 0.0 -1
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12 {} mg+ 2.0001000000000002 {0.846985 0.0424493 0.707775} 0 Mg239 3571 0.0 -1
12 {} mg+ 2.0001000000000002 {0.321658 0.743651 0.928328} 0 Mg240 3572 0.0 -1
17 {} Cl -1.0 {0.463339 0.788249 0.691017} 0 Cl1 3573 0.0 -1
17 {} Cl -1.0 {0.10575 0.00589168 0.504894} 0 Cl2 3574 0.0 -1
17 {} Cl -1.0 {0.976852 0.139536 0.55074} 0 Cl3 3575 0.0 -1
17 {} Cl -1.0 {0.903367 0.0358494 0.789956} 0 Cl4 3576 0.0 -1
17 {} Cl -1.0 {0.124285 0.969532 0.350049} 0 Cl5 3577 0.0 -1
17 {} Cl -1.0 {0.872382 0.991758 0.511788} 0 Cl6 3578 0.0 -1
17 {} Cl -1.0 {0.182626 0.428482 0.855345} 0 Cl7 3579 0.0 -1
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17 {} Cl -1.0 {0.793842 0.0851367 0.545204} 0 Cl11 3583 0.0 -1
17 {} Cl -1.0 {0.388179 0.732469 0.442521} 0 Cl12 3584 0.0 -1
17 {} Cl -1.0 {0.159773 0.572665 0.699345} 0 Cl13 3585 0.0 -1
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1 {} hw 0.42799999999999999 {0.678019 0.295758 0.748244} 0 H5375 12216 0.0 -1
1 {} hw 0.42799999999999999 {0.666107 0.338553 0.752081} 0 H5376 12217 0.0 -1
8 {} o* -0.85599999999999998 {0.318468 0.63137 0.547131} 0 O2797 12218 0.0 -1
1 {} hw 0.42799999999999999 {0.328585 0.657606 0.548513} 0 H5377 12219 0.0 -1
1 {} hw 0.42799999999999999 {0.325503 0.614097 0.554548} 0 H5378 12220 0.0 -1
8 {} o* -0.85599999999999998 {0.0612449 0.407097 0.484548} 0 O2798 12221 0.0 -1
1 {} hw 0.42799999999999999 {0.075363 0.389275 0.489121} 0 H5379 12222 0.0 -1
1 {} hw 0.42799999999999999 {0.0429761 0.391529 0.485047} 0 H5380 12223 0.0 -1
8 {} o* -0.85599999999999998 {0.558473 0.34557 0.3767} 0 O2799 12224 0.0 -1
1 {} hw 0.42799999999999999 {0.571008 0.326716 0.381787} 0 H5381 12225 0.0 -1
1 {} hw 0.42799999999999999 {0.53993 0.34475 0.381599} 0 H5382 12226 0.0 -1
8 {} o* -0.85599999999999998 {0.293155 0.709715 0.326661} 0 O2800 12227 0.0 -1
1 {} hw 0.42799999999999999 {0.296108 0.720133 0.33583} 0 H5383 12228 0.0 -1
1 {} hw 0.42799999999999999 {0.276624 0.69081 0.327581} 0 H5384 12229 0.0 -1
8 {} o* -0.85599999999999998 {0.971059 0.808765 0.530113} 0 O2801 12230 0.0 -1
1 {} hw 0.42799999999999999 {0.971791 0.803397 0.520398} 0 H5385 12231 0.0 -1
1 {} hw 0.42799999999999999 {0.961193 0.784451 0.533772} 0 H5386 12232 0.0 -1
8 {} o* -0.85599999999999998 {0.156337 0.0529325 0.792699} 0 O2802 12233 0.0 -1
1 {} hw 0.42799999999999999 {0.150021 0.0814429 0.794083} 0 H5387 12234 0.0 -1
1 {} hw 0.42799999999999999 {0.163963 0.0529189 0.783471} 0 H5388 12235 0.0 -1
8 {} o* -0.85599999999999998 {0.0185526 0.48223 0.661388} 0 O2803 12236 0.0 -1
1 {} hw 0.42799999999999999 {0.0348662 0.464859 0.664276} 0 H5389 12237 0.0 -1
1 {} hw 0.42799999999999999 {0.0246285 0.510047 0.663985} 0 H5390 12238 0.0 -1
8 {} o* -0.85599999999999998 {0.14528 0.243486 0.435234} 0 O2804 12239 0.0 -1
1 {} hw 0.42799999999999999 {0.131208 0.240475 0.442602} 0 H5391 12240 0.0 -1
1 {} hw 0.42799999999999999 {0.133458 0.239649 0.427103} 0 H5392 12241 0.0 -1
8 {} o* -0.85599999999999998 {0.0777773 0.198095 0.48587} 0 O2805 12242 0.0 -1
1 {} hw 0.42799999999999999 {0.0875657 0.22463 0.487144} 0 H5393 12243 0.0 -1
1 {} hw 0.42799999999999999 {0.0876522 0.179837 0.492273} 0 H5394 12244 0.0 -1
8 {} o* -0.85599999999999998 {0.155109 0.547154 0.79829} 0 O2806 12245 0.0 -1
1 {} hw 0.42799999999999999 {0.166147 0.568862 0.793706} 0 H5395 12246 0.0 -1
1 {} hw 0.42799999999999999 {0.137972 0.56157 0.801828} 0 H5396 12247 0.0 -1
8 {} o* -0.85599999999999998 {0.0651734 0.00364015 0.840199} 0 O2807 12248 0.0 -1
1 {} hw 0.42799999999999999 {0.0572116 0.977537 0.836885} 0 H5397 12249 0.0 -1
1 {} hw 0.42799999999999999 {0.0730192 0.016749 0.832075} 0 H5398 12250 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} {45.402 32.1502 98.2 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{45.402 0 0} {0 32.1502 0} {0 0 98.2}} {{0.0220254614334 0 0} {0 0.0311040055738 0} {0 0 0.010183299389}}
@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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7024 11936 11935 {0 0 0} 0
7025 11937 11935 {0 0 0} 0
7026 11939 11938 {0 0 0} 0
7027 11940 11938 {0 0 0} 0
7028 11942 11941 {0 0 0} 0
7029 11943 11941 {0 0 0} 0
7030 11945 11944 {0 0 0} 0
7031 11946 11944 {0 0 0} 0
7032 11948 11947 {0 0 0} 0
7033 11949 11947 {0 0 0} 0
7034 11951 11950 {0 0 0} 0
7035 11952 11950 {0 0 0} 0
7036 11954 11953 {0 0 0} 0
7037 11955 11953 {0 0 0} 0
7038 11957 11956 {0 0 0} 0
7039 11958 11956 {0 0 0} 0
7040 11960 11959 {0 0 0} 0
7041 11961 11959 {0 0 0} 0
7042 11963 11962 {0 0 0} 0
7043 11964 11962 {0 0 0} 0
7044 11966 11965 {0 0 0} 0
7045 11967 11965 {0 0 0} 0
7046 11969 11968 {0 0 0} 0
7047 11970 11968 {0 0 0} 0
7048 11972 11971 {0 0 0} 0
7049 11973 11971 {0 0 0} 0
7050 11975 11974 {0 0 0} 0
7051 11976 11974 {0 0 0} 0
7052 11978 11977 {0 0 0} 0
7053 11979 11977 {0 0 0} 0
7054 11981 11980 {0 0 0} 0
7055 11982 11980 {0 0 0} 0
7056 11984 11983 {0 0 0} 0
7057 11985 11983 {0 0 0} 0
7058 11987 11986 {0 0 0} 0
7059 11988 11986 {0 0 0} 0
7060 11990 11989 {0 0 0} 0
7061 11991 11989 {0 0 0} 0
7062 11993 11992 {0 0 0} 0
7063 11994 11992 {0 0 0} 0
7064 11996 11995 {0 0 0} 0
7065 11997 11995 {0 0 0} 0
7066 11999 11998 {0 0 0} 0
7067 12000 11998 {0 0 0} 0
7068 12002 12001 {0 0 0} 0
7069 12003 12001 {0 0 0} 0
7070 12005 12004 {0 0 0} 0
7071 12006 12004 {0 0 0} 0
7072 12008 12007 {0 0 0} 0
7073 12009 12007 {0 0 0} 0
7074 12011 12010 {0 0 0} 0
7075 12012 12010 {0 0 0} 0
7076 12014 12013 {0 0 0} 0
7077 12015 12013 {0 0 0} 0
7078 12017 12016 {0 0 0} 0
7079 12018 12016 {0 0 0} 0
7080 12020 12019 {0 0 0} 0
7081 12021 12019 {1 0 0} 0
7082 12023 12022 {0 0 0} 0
7083 12024 12022 {0 0 0} 0
7084 12026 12025 {0 0 0} 0
7085 12027 12025 {0 0 0} 0
7086 12029 12028 {0 0 0} 0
7087 12030 12028 {0 0 0} 0
7088 12032 12031 {0 0 0} 0
7089 12033 12031 {0 0 0} 0
7090 12035 12034 {0 0 0} 0
7091 12036 12034 {0 0 0} 0
7092 12038 12037 {0 0 0} 0
7093 12039 12037 {0 0 0} 0
7094 12041 12040 {0 0 0} 0
7095 12042 12040 {0 0 0} 0
7096 12044 12043 {0 0 0} 0
7097 12045 12043 {0 0 0} 0
7098 12047 12046 {0 0 0} 0
7099 12048 12046 {0 0 0} 0
7100 12050 12049 {0 0 0} 0
7101 12051 12049 {0 0 0} 0
7102 12053 12052 {0 0 0} 0
7103 12054 12052 {0 0 0} 0
7104 12056 12055 {0 0 0} 0
7105 12057 12055 {0 0 0} 0
7106 12059 12058 {-1 0 0} 0
7107 12060 12058 {0 0 0} 0
7108 12062 12061 {0 0 0} 0
7109 12063 12061 {0 0 0} 0
7110 12065 12064 {0 0 0} 0
7111 12066 12064 {0 0 0} 0
7112 12068 12067 {0 0 0} 0
7113 12069 12067 {0 0 0} 0
7114 12071 12070 {0 0 0} 0
7115 12072 12070 {0 0 0} 0
7116 12074 12073 {0 0 0} 0
7117 12075 12073 {0 0 0} 0
7118 12077 12076 {0 0 0} 0
7119 12078 12076 {0 0 0} 0
7120 12080 12079 {0 0 0} 0
7121 12081 12079 {0 0 0} 0
7122 12083 12082 {0 0 0} 0
7123 12084 12082 {0 0 0} 0
7124 12086 12085 {0 0 0} 0
7125 12087 12085 {0 0 0} 0
7126 12089 12088 {0 0 0} 0
7127 12090 12088 {0 0 0} 0
7128 12092 12091 {-1 0 0} 0
7129 12093 12091 {-1 0 0} 0
7130 12095 12094 {0 0 0} 0
7131 12096 12094 {0 0 0} 0
7132 12098 12097 {0 0 0} 0
7133 12099 12097 {0 0 0} 0
7134 12101 12100 {0 0 0} 0
7135 12102 12100 {0 0 0} 0
7136 12104 12103 {0 0 0} 0
7137 12105 12103 {0 0 0} 0
7138 12107 12106 {0 0 0} 0
7139 12108 12106 {0 0 0} 0
7140 12110 12109 {0 0 0} 0
7141 12111 12109 {0 0 0} 0
7142 12113 12112 {0 0 0} 0
7143 12114 12112 {0 0 0} 0
7144 12116 12115 {0 0 0} 0
7145 12117 12115 {0 0 0} 0
7146 12119 12118 {0 0 0} 0
7147 12120 12118 {0 0 0} 0
7148 12122 12121 {0 0 0} 0
7149 12123 12121 {0 0 0} 0
7150 12125 12124 {0 0 0} 0
7151 12126 12124 {0 0 0} 0
7152 12128 12127 {0 0 0} 0
7153 12129 12127 {0 0 0} 0
7154 12131 12130 {0 0 0} 0
7155 12132 12130 {0 0 0} 0
7156 12134 12133 {0 0 0} 0
7157 12135 12133 {0 0 0} 0
7158 12137 12136 {0 0 0} 0
7159 12138 12136 {0 0 0} 0
7160 12140 12139 {0 0 0} 0
7161 12141 12139 {0 0 0} 0
7162 12143 12142 {0 0 0} 0
7163 12144 12142 {0 0 0} 0
7164 12146 12145 {0 0 0} 0
7165 12147 12145 {0 0 0} 0
7166 12149 12148 {0 0 0} 0
7167 12150 12148 {0 0 0} 0
7168 12152 12151 {0 0 0} 0
7169 12153 12151 {0 0 0} 0
7170 12155 12154 {0 0 0} 0
7171 12156 12154 {0 0 0} 0
7172 12158 12157 {0 0 0} 0
7173 12159 12157 {0 0 0} 0
7174 12161 12160 {0 0 0} 0
7175 12162 12160 {0 0 0} 0
7176 12164 12163 {0 0 0} 0
7177 12165 12163 {0 0 0} 0
7178 12167 12166 {0 0 0} 0
7179 12168 12166 {0 0 0} 0
7180 12170 12169 {0 0 0} 0
7181 12171 12169 {0 0 0} 0
7182 12173 12172 {0 0 0} 0
7183 12174 12172 {0 0 0} 0
7184 12176 12175 {0 0 0} 0
7185 12177 12175 {0 0 0} 0
7186 12179 12178 {0 0 0} 0
7187 12180 12178 {0 0 0} 0
7188 12182 12181 {0 0 0} 0
7189 12183 12181 {0 0 0} 0
7190 12185 12184 {0 0 0} 0
7191 12186 12184 {0 0 0} 0
7192 12188 12187 {0 0 0} 0
7193 12189 12187 {0 0 0} 0
7194 12191 12190 {0 0 0} 0
7195 12192 12190 {0 0 0} 0
7196 12194 12193 {0 0 0} 0
7197 12195 12193 {0 0 0} 0
7198 12197 12196 {0 0 0} 0
7199 12198 12196 {0 0 0} 0
7200 12200 12199 {0 0 0} 0
7201 12201 12199 {0 0 0} 0
7202 12203 12202 {0 0 0} 0
7203 12204 12202 {0 0 0} 0
7204 12206 12205 {0 0 0} 0
7205 12207 12205 {0 0 0} 0
7206 12209 12208 {0 0 0} 0
7207 12210 12208 {0 0 0} 0
7208 12212 12211 {0 0 0} 0
7209 12213 12211 {0 0 0} 0
7210 12215 12214 {0 0 0} 0
7211 12216 12214 {0 0 0} 0
7212 12218 12217 {0 0 0} 0
7213 12219 12217 {0 0 0} 0
7214 12221 12220 {0 0 0} 0
7215 12222 12220 {0 0 0} 0
7216 12224 12223 {0 0 0} 0
7217 12225 12223 {0 0 0} 0
7218 12227 12226 {0 0 0} 0
7219 12228 12226 {0 0 0} 0
7220 12230 12229 {0 0 0} 0
7221 12231 12229 {0 0 0} 0
7222 12233 12232 {0 0 0} 0
7223 12234 12232 {0 0 0} 0
7224 12236 12235 {0 0 0} 0
7225 12237 12235 {0 0 0} 0
7226 12239 12238 {0 0 0} 0
7227 12240 12238 {0 0 0} 0
7228 12242 12241 {0 0 0} 0
7229 12243 12241 {0 0 0} 0
7230 12245 12244 {0 0 0} 0
7231 12246 12244 {0 0 0} 0
7232 12248 12247 {0 1 0} 0
7233 12249 12247 {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 Layer1 Subset_Layer1 atom 0
{#65d9f0} {} 0 1 0 0 1 SO4 Subset_SO4 atom 0
{#65d9f0} {} 0 1 0 0 1 H2O Subset_H2O atom 1
@end
@Columns Subset_Cl_1
	Atom	reference	Atom
@end
@data
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3574
3575
3576
3577
3578
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3802
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3808
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3821
3822
3823
3824
3825
3826
3827
3828
3829
3830
3831
3832
3833
3834
3835
3836
3837
3838
3839
3840
3841
3842
3843
3844
3845
3846
3847
3848
3849
3850
3851
3852
3853
3854
3855
3856
3857
3858
3859
3860
3861
3862
3863
3864
3865
3866
3867
3868
3869
3870
3871
3872
3873
3874
3875
3876
3877
3878
3879
3880
3881
3882
3883
3884
3885
3886
3887
3888
3889
3890
3891
3892
3893
3894
3895
3896
3897
3898
3899
3900
3901
3902
3903
3904
3905
3906
3907
3908
3909
3910
3911
3912
3913
3914
3915
3916
3917
3918
3919
3920
3921
3922
3923
3924
3925
3926
3927
3928
3929
3930
3931
3932
3933
3934
3935
3936
3937
3938
3939
3940
3941
3942
3943
3944
3945
3946
3947
3948
3949
3950
3951
3952
3953
3954
3955
3956
3957
3958
3959
3960
3961
3962
3963
3964
3965
3966
3967
3968
3969
3970
3971
3972
3973
3974
3975
3976
3977
3978
3979
3980
3981
3982
3983
3984
3985
3986
3987
3988
3989
3990
3991
3992
3993
3994
3995
3996
3997
3998
3999
4000
4001
4002
4003
4004
4005
4006
4007
4008
4009
4010
4011
4012
4013
4014
4015
4016
4017
@end
@Columns Subset_H(H2O)_1
	Atom	reference	Atom
@end
@data
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4209
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4220
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4223
4224
4226
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4230
4232
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4260
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4278
4280
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4284
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4289
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4298
4299
4301
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4308
4310
4311
4313
4314
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4320
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4350
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4364
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4398
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4407
4409
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4413
4415
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4419
4421
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4460
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5237
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11381
11382
11384
11385
11387
11388
11390
11391
11393
11394
11396
11397
11399
11400
11402
11403
11405
11406
11408
11409
11411
11412
11414
11415
11417
11418
11420
11421
11423
11424
11426
11427
11429
11430
11432
11433
11435
11436
11438
11439
11441
11442
11444
11445
11447
11448
11450
11451
11453
11454
11456
11457
11459
11460
11462
11463
11465
11466
11468
11469
11471
11472
11474
11475
11477
11478
11480
11481
11483
11484
11486
11487
11489
11490
11492
11493
11495
11496
11498
11499
11501
11502
11504
11505
11507
11508
11510
11511
11513
11514
11516
11517
11519
11520
11522
11523
11525
11526
11528
11529
11531
11532
11534
11535
11537
11538
11540
11541
11543
11544
11546
11547
11549
11550
11552
11553
11555
11556
11558
11559
11561
11562
11564
11565
11567
11568
11570
11571
11573
11574
11576
11577
11579
11580
11582
11583
11585
11586
11588
11589
11591
11592
11594
11595
11597
11598
11600
11601
11603
11604
11606
11607
11609
11610
11612
11613
11615
11616
11618
11619
11621
11622
11624
11625
11627
11628
11630
11631
11633
11634
11636
11637
11639
11640
11642
11643
11645
11646
11648
11649
11651
11652
11654
11655
11657
11658
11660
11661
11663
11664
11666
11667
11669
11670
11672
11673
11675
11676
11678
11679
11681
11682
11684
11685
11687
11688
11690
11691
11693
11694
11696
11697
11699
11700
11702
11703
11705
11706
11708
11709
11711
11712
11714
11715
11717
11718
11720
11721
11723
11724
11726
11727
11729
11730
11732
11733
11735
11736
11738
11739
11741
11742
11744
11745
11747
11748
11750
11751
11753
11754
11756
11757
11759
11760
11762
11763
11765
11766
11768
11769
11771
11772
11774
11775
11777
11778
11780
11781
11783
11784
11786
11787
11789
11790
11792
11793
11795
11796
11798
11799
11801
11802
11804
11805
11807
11808
11810
11811
11813
11814
11816
11817
11819
11820
11822
11823
11825
11826
11828
11829
11831
11832
11834
11835
11837
11838
11840
11841
11843
11844
11846
11847
11849
11850
11852
11853
11855
11856
11858
11859
11861
11862
11864
11865
11867
11868
11870
11871
11873
11874
11876
11877
11879
11880
11882
11883
11885
11886
11888
11889
11891
11892
11894
11895
11897
11898
11900
11901
11903
11904
11906
11907
11909
11910
11912
11913
11915
11916
11918
11919
11921
11922
11924
11925
11927
11928
11930
11931
11933
11934
11936
11937
11939
11940
11942
11943
11945
11946
11948
11949
11951
11952
11954
11955
11957
11958
11960
11961
11963
11964
11966
11967
11969
11970
11972
11973
11975
11976
11978
11979
11981
11982
11984
11985
11987
11988
11990
11991
11993
11994
11996
11997
11999
12000
12002
12003
12005
12006
12008
12009
12011
12012
12014
12015
12017
12018
12020
12021
12023
12024
12026
12027
12029
12030
12032
12033
12035
12036
12038
12039
12041
12042
12044
12045
12047
12048
12050
12051
12053
12054
12056
12057
12059
12060
12062
12063
12065
12066
12068
12069
12071
12072
12074
12075
12077
12078
12080
12081
12083
12084
12086
12087
12089
12090
12092
12093
12095
12096
12098
12099
12101
12102
12104
12105
12107
12108
12110
12111
12113
12114
12116
12117
12119
12120
12122
12123
12125
12126
12128
12129
12131
12132
12134
12135
12137
12138
12140
12141
12143
12144
12146
12147
12149
12150
12152
12153
12155
12156
12158
12159
12161
12162
12164
12165
12167
12168
12170
12171
12173
12174
12176
12177
12179
12180
12182
12183
12185
12186
12188
12189
12191
12192
12194
12195
12197
12198
12200
12201
12203
12204
12206
12207
12209
12210
12212
12213
12215
12216
12218
12219
12221
12222
12224
12225
12227
12228
12230
12231
12233
12234
12236
12237
12239
12240
12242
12243
12245
12246
12248
12249
@end
@Columns Subset_H2O
	Atom	reference	Atom
@end
@data
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
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
8146
8149
8152
8155
8158
8161
8164
8167
8170
8173
8176
8179
8182
8185
8188
8191
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
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@end
@Columns Subset_K_1
	Atom	reference	Atom
@end
@data
3326
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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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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
3129
3130
3131
3132
3133
3134
3135
3136
3137
3138
3139
3140
3141
3142
3143
3144
3145
3146
3147
3148
3149
3150
3151
3152
3153
3154
3155
3156
3157
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
@end
@Columns Subset_Li_1
	Atom	reference	Atom
@end
@data
3312
3313
3314
3315
3316
3317
3318
3319
3320
3321
3322
3323
3324
3325
@end
@Columns Subset_Mg_1
	Atom	reference	Atom
@end
@data
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
3522
3523
3524
3525
3526
3527
3528
3529
3530
3531
3532
3533
3534
3535
3536
3537
3538
3539
3540
3541
3542
3543
3544
3545
3546
3547
3548
3549
3550
3551
3552
3553
3554
3555
3556
3557
3558
3559
3560
3561
3562
3563
3564
3565
3566
3567
3568
3569
3570
3571
@end
@Columns Subset_O(H2O)_1
	Atom	reference	Atom
@end
@data
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
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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
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5716
5719
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5725
5728
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5752
5755
5758
5761
5764
5767
5770
5773
5776
5779
5782
5785
5788
5791
5794
5797
5800
5803
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5809
5812
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5824
5827
5830
5833
5836
5839
5842
5845
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5854
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5863
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5872
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5878
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5908
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6100
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6106
6109
6112
6115
6118
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6124
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6130
6133
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6139
6142
6145
6148
6151
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6157
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6172
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6208
6211
6214
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6223
6226
6229
6232
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6271
6274
6277
6280
6283
6286
6289
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6298
6301
6304
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6310
6313
6316
6319
6322
6325
6328
6331
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6337
6340
6343
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6361
6364
6367
6370
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6379
6382
6385
6388
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6397
6400
6403
6406
6409
6412
6415
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6490
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6499
6502
6505
6508
6511
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6529
6532
6535
6538
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6559
6562
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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
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6787
6790
6793
6796
6799
6802
6805
6808
6811
6814
6817
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6850
6853
6856
6859
6862
6865
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6880
6883
6886
6889
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6901
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6997
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7006
7009
7012
7015
7018
7021
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7051
7054
7057
7060
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7066
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7078
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7090
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7102
7105
7108
7111
7114
7117
7120
7123
7126
7129
7132
7135
7138
7141
7144
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7153
7156
7159
7162
7165
7168
7171
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7177
7180
7183
7186
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7192
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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
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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
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7687
7690
7693
7696
7699
7702
7705
7708
7711
7714
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7753
7756
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7804
7807
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7837
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7843
7846
7849
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7864
7867
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7873
7876
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8119
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8227
8230
8233
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8254
8257
8260
8263
8266
8269
8272
8275
8278
8281
8284
8287
8290
8293
8296
8299
8302
8305
8308
8311
8314
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8323
8326
8329
8332
8335
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8377
8380
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8401
8404
8407
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8641
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8653
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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
9397
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
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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
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9859
9862
9865
9868
9871
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9877
9880
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9889
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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
10558
10561
10564
10567
10570
10573
10576
10579
10582
10585
10588
10591
10594
10597
10600
10603
10606
10609
10612
10615
10618
10621
10624
10627
10630
10633
10636
10639
10642
10645
10648
10651
10654
10657
10660
10663
10666
10669
10672
10675
10678
10681
10684
10687
10690
10693
10696
10699
10702
10705
10708
10711
10714
10717
10720
10723
10726
10729
10732
10735
10738
10741
10744
10747
10750
10753
10756
10759
10762
10765
10768
10771
10774
10777
10780
10783
10786
10789
10792
10795
10798
10801
10804
10807
10810
10813
10816
10819
10822
10825
10828
10831
10834
10837
10840
10843
10846
10849
10852
10855
10858
10861
10864
10867
10870
10873
10876
10879
10882
10885
10888
10891
10894
10897
10900
10903
10906
10909
10912
10915
10918
10921
10924
10927
10930
10933
10936
10939
10942
10945
10948
10951
10954
10957
10960
10963
10966
10969
10972
10975
10978
10981
10984
10987
10990
10993
10996
10999
11002
11005
11008
11011
11014
11017
11020
11023
11026
11029
11032
11035
11038
11041
11044
11047
11050
11053
11056
11059
11062
11065
11068
11071
11074
11077
11080
11083
11086
11089
11092
11095
11098
11101
11104
11107
11110
11113
11116
11119
11122
11125
11128
11131
11134
11137
11140
11143
11146
11149
11152
11155
11158
11161
11164
11167
11170
11173
11176
11179
11182
11185
11188
11191
11194
11197
11200
11203
11206
11209
11212
11215
11218
11221
11224
11227
11230
11233
11236
11239
11242
11245
11248
11251
11254
11257
11260
11263
11266
11269
11272
11275
11278
11281
11284
11287
11290
11293
11296
11299
11302
11305
11308
11311
11314
11317
11320
11323
11326
11329
11332
11335
11338
11341
11344
11347
11350
11353
11356
11359
11362
11365
11368
11371
11374
11377
11380
11383
11386
11389
11392
11395
11398
11401
11404
11407
11410
11413
11416
11419
11422
11425
11428
11431
11434
11437
11440
11443
11446
11449
11452
11455
11458
11461
11464
11467
11470
11473
11476
11479
11482
11485
11488
11491
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11500
11503
11506
11509
11512
11515
11518
11521
11524
11527
11530
11533
11536
11539
11542
11545
11548
11551
11554
11557
11560
11563
11566
11569
11572
11575
11578
11581
11584
11587
11590
11593
11596
11599
11602
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11608
11611
11614
11617
11620
11623
11626
11629
11632
11635
11638
11641
11644
11647
11650
11653
11656
11659
11662
11665
11668
11671
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11677
11680
11683
11686
11689
11692
11695
11698
11701
11704
11707
11710
11713
11716
11719
11722
11725
11728
11731
11734
11737
11740
11743
11746
11749
11752
11755
11758
11761
11764
11767
11770
11773
11776
11779
11782
11785
11788
11791
11794
11797
11800
11803
11806
11809
11812
11815
11818
11821
11824
11827
11830
11833
11836
11839
11842
11845
11848
11851
11854
11857
11860
11863
11866
11869
11872
11875
11878
11881
11884
11887
11890
11893
11896
11899
11902
11905
11908
11911
11914
11917
11920
11923
11926
11929
11932
11935
11938
11941
11944
11947
11950
11953
11956
11959
11962
11965
11968
11971
11974
11977
11980
11983
11986
11989
11992
11995
11998
12001
12004
12007
12010
12013
12016
12019
12022
12025
12028
12031
12034
12037
12040
12043
12046
12049
12052
12055
12058
12061
12064
12067
12070
12073
12076
12079
12082
12085
12088
12091
12094
12097
12100
12103
12106
12109
12112
12115
12118
12121
12124
12127
12130
12133
12136
12139
12142
12145
12148
12151
12154
12157
12160
12163
12166
12169
12172
12175
12178
12181
12184
12187
12190
12193
12196
12199
12202
12205
12208
12211
12214
12217
12220
12223
12226
12229
12232
12235
12238
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12244
12247
@end
@Columns Subset_O(SO4)_1
	Atom	reference	Atom
@end
@data
4019
4020
4021
4022
4024
4025
4026
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4029
4030
4031
4032
4034
4035
4036
4037
4039
4040
4041
4042
4044
4045
4046
4047
4049
4050
4051
4052
4054
4055
4056
4057
4059
4060
4061
4062
4064
4065
4066
4067
4069
4070
4071
4072
4074
4075
4076
4077
4079
4080
4081
4082
4084
4085
4086
4087
4089
4090
4091
4092
4094
4095
4096
4097
4099
4100
4101
4102
4104
4105
4106
4107
4109
4110
4111
4112
4114
4115
4116
4117
4119
4120
4121
4122
4124
4125
4126
4127
4129
4130
4131
4132
4134
4135
4136
4137
4139
4140
4141
4142
4144
4145
4146
4147
4149
4150
4151
4152
@end
@Columns Subset_S(SO4)_1
	Atom	reference	Atom
@end
@data
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4023
4028
4033
4038
4043
4048
4053
4058
4063
4068
4073
4078
4083
4088
4093
4098
4103
4108
4113
4118
4123
4128
4133
4138
4143
4148
@end
@Columns Subset_SO4
	Atom	reference	Atom
@end
@data
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4020
4021
4022
4024
4025
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4027
4029
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4031
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4034
4035
4036
4037
4039
4040
4041
4042
4044
4045
4046
4047
4049
4050
4051
4052
4054
4055
4056
4057
4059
4060
4061
4062
4064
4065
4066
4067
4069
4070
4071
4072
4074
4075
4076
4077
4079
4080
4081
4082
4084
4085
4086
4087
4089
4090
4091
4092
4094
4095
4096
4097
4099
4100
4101
4102
4104
4105
4106
4107
4109
4110
4111
4112
4114
4115
4116
4117
4119
4120
4121
4122
4124
4125
4126
4127
4129
4130
4131
4132
4134
4135
4136
4137
4139
4140
4141
4142
4144
4145
4146
4147
4149
4150
4151
4152
4018
4023
4028
4033
4038
4043
4048
4053
4058
4063
4068
4073
4078
4083
4088
4093
4098
4103
4108
4113
4118
4123
4128
4133
4138
4143
4148
@end