#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 {} {0.859349753768 0.51117852951 0.171377827588} K1 1 0.0 1
19 {} {0.561260030139 0.491836322871 0.280081153012} K2 2 0.0 1
19 {} {0.58106491553 0.819243734884 0.261511559536} K3 3 0.0 1
19 {} {0.600677529291 0.179378651607 0.293267483191} K4 4 0.0 1
12 {} {0.932179129 0.761120593477 0.2057358801} Mg1 5 0.0 1
12 {} {0.919461163483 0.252832482461 0.222825837415} Mg2 6 0.0 1
12 {} {0.18834842623 0.817128076389 0.0720626692253} Mg4 7 0.0 1
12 {} {0.187807645568 0.179804981022 0.371120003285} Mg6 8 0.0 1
16 {} {0.887988329481 0.83881734903 0.341961372128} S1 9 0.0 1
16 {} {0.915037050667 0.16635056509 0.357374053357} S2 10 0.0 1
16 {} {0.436628461079 0.652816768019 0.354372281019} S3 11 0.0 1
16 {} {0.395723493534 0.334326211709 0.352302573329} S4 12 0.0 1
17 {} {0.210372309361 0.494925635427 0.249573465315} Cl1 13 0.0 1
17 {} {0.866131993868 0.544658989116 0.305127428044} Cl2 14 0.0 1
17 {} {0.289433527123 0.908068578652 0.27114536541} Cl3 15 0.0 1
17 {} {0.283632196337 0.134101025183 0.277346407198} Cl4 16 0.0 1
8 {} {0.443978398113 0.739465763431 0.379371311443} O1 17 0.0 1
8 {} {0.493230432716 0.289541509066 0.390267539782} O2 18 0.0 1
8 {} {0.934890250614 0.755770875781 0.36300035198} O3 19 0.0 1
8 {} {0.988348703872 0.245083831318 0.377698322114} O4 20 0.0 1
8 {} {0.735192012845 0.849645967545 0.357614093167} O5 21 0.0 1
8 {} {0.78167895817 0.153250639915 0.385607250152} O6 22 0.0 1
8 {} {0.967105423684 0.907602317881 0.367298506778} O7 23 0.0 1
8 {} {0.0212879298711 0.0995899220116 0.369466177613} O8 24 0.0 1
8 {} {0.547620179844 0.600019537924 0.379725713418} O9 25 0.0 1
8 {} {0.382583430546 0.424390787398 0.369433150117} O10 26 0.0 1
8 {} {0.296319263041 0.617107676371 0.36997004475} O11 27 0.0 1
8 {} {0.251298385452 0.296835067092 0.359909848934} O12 28 0.0 1
8 {} {0.895956594362 0.842043000206 0.276597965255} O13 29 0.0 1
8 {} {0.896624536646 0.170978116301 0.292322542193} O14 30 0.0 1
8 {} {0.450762980943 0.657653966249 0.290459241002} O15 31 0.0 1
8 {} {0.439015114541 0.329853560715 0.290572315196} O16 32 0.0 1
8 {} {0.0619968816156 0.450395845369 0.3839244597} O17 33 0.0 1
8 {} {0.306529243469 0.442116367595 0.000957518448343} O18 34 0.0 1
8 {} {0.761591821501 0.689489314315 0.231521793651} O19 35 0.0 1
8 {} {0.774392225986 0.329416551487 0.25882545655} O20 36 0.0 1
8 {} {0.237816876396 0.946438253601 0.400963370474} O21 37 0.0 1
8 {} {0.300154772948 0.104975535091 0.4219867862} O22 38 0.0 1
8 {} {0.722701192543 0.703174191195 0.435271119968} O23 39 0.0 1
8 {} {0.755132209861 0.354341932871 0.369875282324} O24 40 0.0 1
8 {} {0.0559658171104 0.695538610588 0.266634434581} O25 41 0.0 1
8 {} {0.0771323150416 0.320027525821 0.265086637605} O26 42 0.0 1
8 {} {0.338977036889 0.459515045828 0.123632663709} O27 43 0.0 1
1 {} {0.974325575112 0.469267332891 0.364626601482} H1 44 0.0 1
1 {} {0.0593409793005 0.389802359706 0.387751649999} H2 45 0.0 1
1 {} {0.389680850107 0.479097486303 0.00412426557927} H3 46 0.0 1
1 {} {0.340887302609 0.384510507638 0.00345790088117} H4 47 0.0 1
1 {} {0.692604200767 0.664102160635 0.204677897514} H5 48 0.0 1
1 {} {0.693924983587 0.342552807154 0.23414285444} H6 49 0.0 1
1 {} {0.783473998425 0.646540727846 0.261384337786} H7 50 0.0 1
1 {} {0.75970684592 0.342283555998 0.301751363249} H8 51 0.0 1
1 {} {0.255910406195 0.932288754259 0.359286690652} H9 52 0.0 1
1 {} {0.274184289155 0.0442419072632 0.415237435455} H10 53 0.0 1
1 {} {0.138038784825 0.932067477843 0.404442408992} H11 54 0.0 1
1 {} {0.401383636732 0.10796333676 0.421967788254} H12 55 0.0 1
1 {} {0.812269079845 0.708969301524 0.413847390175} H13 56 0.0 1
1 {} {0.830707020603 0.317669072245 0.383393787093} H14 57 0.0 1
1 {} {0.674004270584 0.653234838248 0.418770166513} H15 58 0.0 1
1 {} {0.667816432792 0.330840616705 0.38593022262} H16 59 0.0 1
1 {} {0.0261682977568 0.636848861168 0.269416874588} H17 60 0.0 1
1 {} {0.0909653354321 0.379761252614 0.256932191569} H18 61 0.0 1
1 {} {0.0336423532012 0.717173093662 0.306309483433} H19 62 0.0 1
1 {} {0.127869455895 0.309730308028 0.301722850258} H20 63 0.0 1
1 {} {0.386870888001 0.508432445815 0.141099751027} H21 64 0.0 1
1 {} {0.418495281486 0.421293189519 0.117433699213} H22 65 0.0 1
19 {} {0.00312614135575 0.00635447916352 0.269231923623} K5 66 0.0 1
19 {} {0.383170782316 0.0199856186071 0.156208172704} K6 67 0.0 1
19 {} {0.299071365429 0.299054487135 0.184923822406} K7 68 0.0 1
19 {} {0.284619310572 0.67366712855 0.193628386395} K8 69 0.0 1
12 {} {0.17746651403 0.470450576167 0.0678369012726} Mg7 70 0.0 1
12 {} {0.232515408947 0.504856976491 0.352169726176} Mg10 71 0.0 1
12 {} {0.682661699264 0.312644727463 0.0588974148567} Mg11 72 0.0 1
12 {} {0.60295207387 0.799326785542 0.411406000924} Mg13 73 0.0 1
16 {} {0.991908246352 0.345919399709 0.0952999498293} S5 74 0.0 1
16 {} {0.0184361884633 0.647418857008 0.0875455092878} S6 75 0.0 1
16 {} {0.487748722279 0.194751709208 0.0634882007959} S7 76 0.0 1
16 {} {0.450337690129 0.811663698693 0.103491754879} S8 77 0.0 1
17 {} {0.681566416808 0.00600476454254 0.224582414114} Cl5 78 0.0 1
17 {} {0.0458919393795 0.00712959912023 0.135972420302} Cl6 79 0.0 1
17 {} {0.612060459956 0.372428157841 0.152074543499} Cl7 80 0.0 1
17 {} {0.558919281799 0.588113536191 0.15557544778} Cl8 81 0.0 1
8 {} {0.475237421415 0.284760868548 0.0418022412469} O28 82 0.0 1
8 {} {0.359787802541 0.740627916239 0.0816387403724} O29 83 0.0 1
8 {} {0.89305106616 0.292006445782 0.0634153080404} O30 84 0.0 1
8 {} {0.894082628816 0.60847384627 0.0639956629914} O31 85 0.0 1
8 {} {0.140311018302 0.328184735442 0.0831044643056} O32 86 0.0 1
8 {} {0.0552057764897 0.725693612518 0.0565950420699} O33 87 0.0 1
8 {} {0.972891035899 0.435951233255 0.075147735269} O34 88 0.0 1
8 {} {0.142397610018 0.588715810358 0.0851237329921} O35 89 0.0 1
8 {} {0.437043087382 0.134311066552 0.0215054660547} O36 90 0.0 1
8 {} {0.367315758258 0.887845184856 0.0846012188981} O37 91 0.0 1
8 {} {0.648513914257 0.188292440594 0.0714594294619} O38 92 0.0 1
8 {} {0.591497510097 0.810489059046 0.0791538411262} O39 93 0.0 1
8 {} {0.960868495119 0.343345673934 0.158647358968} O40 94 0.0 1
8 {} {-0.000375056547644 0.667200262198 0.151380186881} O41 95 0.0 1
8 {} {0.423069572308 0.184920257755 0.121367874525} O42 96 0.0 1
8 {} {0.452143201666 0.809060185126 0.167831302434} O43 97 0.0 1
8 {} {0.870433989118 0.0919482209316 0.00742511676324} O44 98 0.0 1
8 {} {0.503764262664 0.903533395091 0.432307487281} O45 99 0.0 1
8 {} {0.072088180204 0.17964460442 0.186759710662} O46 100 0.0 1
8 {} {0.110890809037 0.835176609139 0.166233628015} O47 101 0.0 1
8 {} {0.719370987856 0.421065099168 0.0169887189932} O48 102 0.0 1
8 {} {0.529789633491 0.545268403404 0.0245116056637} O49 103 0.0 1
8 {} {0.151187622579 0.0479961216523 0.993903720876} O50 104 0.0 1
8 {} {0.103400352155 0.893364434805 0.0152053291484} O51 105 0.0 1
8 {} {0.765448274557 0.18191815957 0.181513163383} O52 106 0.0 1
8 {} {0.800284269777 0.834208600045 0.157087851813} O53 107 0.0 1
8 {} {0.525755869673 0.012023755158 0.345171678278} O54 108 0.0 1
1 {} {0.801402267144 0.118436989676 0.0328527210765} H23 109 0.0 1
1 {} {0.825696478501 0.089805626646 0.969593471782} H24 110 0.0 1
1 {} {0.526625138855 0.947515952173 0.402272336255} H25 111 0.0 1
1 {} {0.400373519238 0.903742388252 0.432102415717} H26 112 0.0 1
1 {} {0.140012234874 0.16060344628 0.216544289497} H27 113 0.0 1
1 {} {0.185417878365 0.848113123351 0.195124407892} H28 114 0.0 1
1 {} {0.0523595968096 0.129048887593 0.163036062425} H29 115 0.0 1
1 {} {0.0743982954298 0.894204438533 0.157478076476} H30 116 0.0 1
1 {} {0.654257581925 0.469516651586 0.0175874088479} H31 117 0.0 1
1 {} {0.536878240377 0.563812415584 0.0659426644401} H32 118 0.0 1
1 {} {0.811500951841 0.442495659272 0.028949720084} H33 119 0.0 1
1 {} {0.54533279447 0.595774556822 0.00193689851563} H34 120 0.0 1
1 {} {0.0660356019027 0.0773629601925 0.00642244962842} H35 121 0.0 1
1 {} {0.00499637559462 0.888332590341 0.00622488564304} H36 122 0.0 1
1 {} {0.232885552838 0.0794742701088 0.00674125128158} H37 123 0.0 1
1 {} {0.129782020042 0.955058476768 0.00924414840706} H38 124 0.0 1
1 {} {0.757143018229 0.122032364672 0.191758567086} H39 125 0.0 1
1 {} {0.785338689271 0.892529953141 0.168260348338} H40 126 0.0 1
1 {} {0.721380808797 0.186708175193 0.142459023886} H41 127 0.0 1
1 {} {0.727921511208 0.82142905576 0.126786952662} H42 128 0.0 1
1 {} {0.605830672417 0.00252647097699 0.319049243739} H43 129 0.0 1
1 {} {0.445874226221 0.99615741256 0.320410583936} 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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178 127 106 {0 0 0} 0
179 128 107 {0 0 0} 0
180 129 107 {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