#MD System 2.0

@Title Kainite_XRD_1.cif_P1 (1 0 0)  surface

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
19 {} {0.884373944733 0.502530635699 0.169388960364} K1 1 0.0 1
19 {} {0.573989057235 0.529361620361 0.2690397293} K2 2 0.0 1
19 {} {0.580970945897 0.83108623526 0.272715510207} K3 3 0.0 1
19 {} {0.592313792936 0.161877784364 0.250176635855} K4 4 0.0 1
12 {} {0.9375 0.75 0.2165375} Mg1 5 0.0 1
12 {} {0.9375 0.25 0.2165375} Mg2 6 0.0 1
12 {} {0.198280749338 0.247590256245 0.0323451614907} Mg3 7 0.0 1
12 {} {0.182999587385 0.811255635339 0.375611080437} Mg5 8 0.0 1
16 {} {0.882486733037 0.839200487564 0.348971787149} S1 9 0.0 1
16 {} {0.874518249787 0.163720665608 0.34699700854} S2 10 0.0 1
16 {} {0.391583301037 0.669608882698 0.348945741363} S3 11 0.0 1
16 {} {0.406627463074 0.329080935215 0.340232190684} S4 12 0.0 1
17 {} {0.227790595004 0.505591896016 0.251854797101} Cl1 13 0.0 1
17 {} {0.872385136178 0.463898024785 0.314016541899} Cl2 14 0.0 1
17 {} {0.268610229017 0.874905649995 0.290528178685} Cl3 15 0.0 1
17 {} {0.289050422242 0.0915309305601 0.272667389638} Cl4 16 0.0 1
8 {} {0.480368044575 0.724535323211 0.383583208229} O1 17 0.0 1
8 {} {0.474403769124 0.270277677655 0.381753430369} O2 18 0.0 1
8 {} {0.985821168574 0.7746644857 0.371780176394} O3 19 0.0 1
8 {} {0.879032608861 0.25131984043 0.370344177669} O4 20 0.0 1
8 {} {0.743517510399 0.821849044307 0.370809703675} O5 21 0.0 1
8 {} {0.722710661865 0.138994428436 0.358940889038} O6 22 0.0 1
8 {} {0.934555256504 0.922944069899 0.365588450546} O7 23 0.0 1
8 {} {0.972120827401 0.10776943399 0.375271015989} O8 24 0.0 1
8 {} {0.405121674921 0.580348075989 0.367464179589} O9 25 0.0 1
8 {} {0.475993619948 0.414368720847 0.346629090015} O10 26 0.0 1
8 {} {0.238511670799 0.693493108783 0.361574723644} O11 27 0.0 1
8 {} {0.258711838067 0.347524103466 0.357645907828} O12 28 0.0 1
8 {} {0.885695782175 0.833324243547 0.283212464926} O13 29 0.0 1
8 {} {0.895792549135 0.16265759006 0.282456062974} O14 30 0.0 1
8 {} {0.419816370378 0.676656447186 0.286021305774} O15 31 0.0 1
8 {} {0.417916062934 0.297921159535 0.280980143018} O16 32 0.0 1
8 {} {0.117648050049 0.53226975204 0.389064037425} O17 33 0.0 1
8 {} {0.267092794299 0.318410126692 0.962520519682} O18 34 0.0 1
8 {} {0.792117769734 0.662978920375 0.244159693402} O19 35 0.0 1
8 {} {0.761420292024 0.313131405112 0.245103321049} O20 36 0.0 1
8 {} {0.164990926297 0.907962252065 0.429370842729} O21 37 0.0 1
8 {} {0.250112987576 0.063273958368 0.40893509112} O22 38 0.0 1
8 {} {0.734102356558 0.647194088498 0.354862996669} O23 39 0.0 1
8 {} {0.700107758114 0.376245583425 0.414363373543} O24 40 0.0 1
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8 {} {0.0622995159569 0.321790853219 0.269788502941} O26 42 0.0 1
8 {} {0.308864719786 0.508036596123 0.1113536395} O27 43 0.0 1
1 {} {0.0289551917081 0.518005108601 0.369176710209} H1 44 0.0 1
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1 {} {0.761829315081 0.660670396449 0.286434932891} H7 50 0.0 1
1 {} {0.785754170203 0.35683083001 0.27381095065} H8 51 0.0 1
1 {} {0.215030321511 0.962679234521 0.422831700747} H9 52 0.0 1
1 {} {0.278461528039 0.0688362696249 0.36785726735} H10 53 0.0 1
1 {} {0.0672698768313 0.922626277802 0.418133794483} H11 54 0.0 1
1 {} {0.156576365412 0.0883355046772 0.407947064923} H12 55 0.0 1
1 {} {0.818865298486 0.67199952188 0.370945216939} H13 56 0.0 1
1 {} {0.779116264505 0.400627363932 0.392712963113} H14 57 0.0 1
1 {} {0.659366861506 0.683761971455 0.3701393575} H15 58 0.0 1
1 {} {0.617633825101 0.404762825165 0.397657100598} H16 59 0.0 1
1 {} {0.105914403582 0.623039286811 0.253407203319} H17 60 0.0 1
1 {} {0.0143456748491 0.373073669559 0.283327443494} H18 61 0.0 1
1 {} {0.136687858059 0.693565182913 0.297609450228} H19 62 0.0 1
1 {} {0.122047309817 0.306746737839 0.302918396133} H20 63 0.0 1
1 {} {0.251935015379 0.467014906061 0.0906502510096} H21 64 0.0 1
1 {} {0.398258178392 0.481197634669 0.119817093379} H22 65 0.0 1
19 {} {0.990626055267 -0.00253063569921 0.263686039636} K5 66 0.0 1
19 {} {0.301010942765 0.970638379639 0.1640352707} K6 67 0.0 1
19 {} {0.282686207064 0.338122215636 0.182898364145} K7 68 0.0 1
19 {} {0.294029054103 0.66891376474 0.160359489793} K8 69 0.0 1
12 {} {0.588363471915 0.0194068461011 0.0820623164622} Mg9 70 0.0 1
12 {} {0.286636528085 0.480593153899 0.351012683538} Mg10 71 0.0 1
12 {} {0.692000412615 0.688744364661 0.0574639195629} Mg12 72 0.0 1
12 {} {0.676719250662 0.252409743755 0.400729838509} Mg14 73 0.0 1
16 {} {0.000481750213107 0.336279334392 0.0860779914603} S5 74 0.0 1
16 {} {0.992513266963 0.660799512436 0.0841032128508} S6 75 0.0 1
16 {} {0.468372536926 0.170919064785 0.0928428093158} S7 76 0.0 1
16 {} {0.483416698963 0.830391117302 0.084129258637} S8 77 0.0 1
17 {} {0.647209404996 0.994408103984 0.181220202899} Cl5 78 0.0 1
17 {} {0.00261486382165 0.0361019752153 0.119058458101} Cl6 79 0.0 1
17 {} {0.585949577758 0.40846906944 0.160407610362} Cl7 80 0.0 1
17 {} {0.606389770983 0.625094350005 0.142546821315} Cl8 81 0.0 1
8 {} {0.400596230876 0.229722322345 0.0513215696311} O28 82 0.0 1
8 {} {0.394631955425 0.775464676789 0.049491791771} O29 83 0.0 1
8 {} {-0.00403260886137 0.24868015957 0.0627308223305} O30 84 0.0 1
8 {} {0.889178831426 0.7253355143 0.0612948236063} O31 85 0.0 1
8 {} {0.152289338135 0.361005571564 0.0741341109621} O32 86 0.0 1
8 {} {0.131482489601 0.678150955693 0.0622652963247} O33 87 0.0 1
8 {} {0.902879172599 0.39223056601 0.0578039840111} O34 88 0.0 1
8 {} {0.940444743496 0.577055930101 0.0674865494544} O35 89 0.0 1
8 {} {0.399006380052 0.085631279153 0.0864459099854} O36 90 0.0 1
8 {} {0.469878325079 0.919651924011 0.0656108204114} O37 91 0.0 1
8 {} {0.616288161933 0.152475896534 0.0754290921716} O38 92 0.0 1
8 {} {0.636488329201 0.806506891217 0.0715002763565} O39 93 0.0 1
8 {} {0.979207450865 0.33734240994 0.150618937026} O40 94 0.0 1
8 {} {0.989304217825 0.666675756453 0.149862535074} O41 95 0.0 1
8 {} {0.457083937066 0.202078840465 0.152094856982} O42 96 0.0 1
8 {} {0.455183629622 0.823343552814 0.147053694226} O43 97 0.0 1
8 {} {0.757351949951 0.96773024796 0.0440109625746} O44 98 0.0 1
8 {} {0.607907205701 0.181589873308 0.470554480318} O45 99 0.0 1
8 {} {0.113579707976 0.186868594888 0.187971678951} O46 100 0.0 1
8 {} {0.0828822302657 0.837021079625 0.188915306598} O47 101 0.0 1
8 {} {0.624887012424 0.436726041632 0.0241399088801} O48 102 0.0 1
8 {} {0.710009073703 0.592037747935 0.00370415727081} O49 103 0.0 1
8 {} {0.174892241886 0.123754416575 0.0187116264569} O50 104 0.0 1
8 {} {0.140897643442 0.852805911502 0.0782120033306} O51 105 0.0 1
8 {} {0.812700484043 0.178209146781 0.163286497059} O52 106 0.0 1
8 {} {0.785538672241 0.817227744064 0.172872692604} O53 107 0.0 1
8 {} {0.566135280214 0.991963403877 0.3217213605} O54 108 0.0 1
1 {} {0.846044808292 0.981994891399 0.0638982897915} H23 109 0.0 1
1 {} {0.744540355221 0.906897435805 0.0466035191398} H24 110 0.0 1
1 {} {0.642743200146 0.124764218929 0.466660079497} H25 111 0.0 1
1 {} {0.506498063611 0.177192945005 0.468070318189} H26 112 0.0 1
1 {} {0.175051933892 0.158610176529 0.217297740788} H27 113 0.0 1
1 {} {0.162540427891 0.83769638323 0.216117034539} H28 114 0.0 1
1 {} {0.0892458297966 0.14316916999 0.15926404935} H29 115 0.0 1
1 {} {0.113170684919 0.839329603551 0.146640067109} H30 116 0.0 1
1 {} {0.596538471961 0.431163730375 0.0652177326498} H31 117 0.0 1
1 {} {0.659969678489 0.537320765479 0.0102432992529} H32 118 0.0 1
1 {} {0.718423634588 0.411664495323 0.0251279350769} H33 119 0.0 1
1 {} {0.807730123169 0.577373722198 0.0149412055174} H34 120 0.0 1
1 {} {0.0958837354947 0.0993726360682 0.0403620368871} H35 121 0.0 1
1 {} {0.0561347015137 0.82800047812 0.0621297830609} H36 122 0.0 1
1 {} {0.257366174899 0.0952371748353 0.0354178994022} H37 123 0.0 1
1 {} {0.215633138494 0.816238028545 0.0629356424997} H38 124 0.0 1
1 {} {0.860654325151 0.126926330441 0.149747556506} H39 125 0.0 1
1 {} {0.769085596418 0.876960713189 0.17966779668} H40 126 0.0 1
1 {} {0.752952690183 0.193253262161 0.130156603867} H41 127 0.0 1
1 {} {0.738312141941 0.806434817087 0.135465549772} H42 128 0.0 1
1 {} {0.623064984621 0.0329850939391 0.34242474899} H43 129 0.0 1
1 {} {0.476741821608 0.0188023653312 0.313257906621} H44 130 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} {9.60183 16.0556 23 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.60183 0 0} {0 16.0556 0} {0 0 23}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0434782608696}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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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
@data
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172 107 129 {0 1 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
@end