#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 {} {0.857194266866 0.51489108344 0.16814075402} K1 1 0.0 1
19 {} {0.556594438008 0.491520454059 0.280564810279} K2 2 0.0 1
19 {} {0.584854409355 0.817551213994 0.26072811888} K3 3 0.0 1
19 {} {0.598241898494 0.17824539471 0.288223569442} K4 4 0.0 1
12 {} {0.934207281596 0.761148809563 0.206466813124} Mg1 5 0.0 1
12 {} {0.923541432603 0.250718415771 0.22160447568} Mg2 6 0.0 1
12 {} {0.196273670819 0.819421665461 0.0676344632352} Mg4 7 0.0 1
12 {} {0.182334748078 0.179631840841 0.371688057495} Mg6 8 0.0 1
16 {} {0.885205443629 0.837377891801 0.343375853103} S1 9 0.0 1
16 {} {0.911530472307 0.164343629616 0.355487242238} S2 10 0.0 1
16 {} {0.434125951802 0.653741086093 0.354742996238} S3 11 0.0 1
16 {} {0.391757402546 0.333469434865 0.352991391284} S4 12 0.0 1
17 {} {0.211743707555 0.496273188216 0.24882741749} Cl1 13 0.0 1
17 {} {0.863254353282 0.540178990019 0.301868157797} Cl2 14 0.0 1
17 {} {0.295026900787 0.905483690776 0.274395323884} Cl3 15 0.0 1
17 {} {0.2811021763 0.132285572614 0.279319324493} Cl4 16 0.0 1
8 {} {0.439280960311 0.739837921433 0.380568943808} O1 17 0.0 1
8 {} {0.489602649969 0.288698395153 0.39069692533} O2 18 0.0 1
8 {} {0.929442406546 0.753921434779 0.364680923578} O3 19 0.0 1
8 {} {0.98313573941 0.243672674197 0.376009677051} O4 20 0.0 1
8 {} {0.732553868453 0.849957234709 0.358769034381} O5 21 0.0 1
8 {} {0.775854636984 0.152202292916 0.381849008348} O6 22 0.0 1
8 {} {0.966226554076 0.905614285373 0.368338701289} O7 23 0.0 1
8 {} {0.0165907960914 0.0978981064854 0.369939668911} O8 24 0.0 1
8 {} {0.544630945724 0.600811047326 0.380370649778} O9 25 0.0 1
8 {} {0.37971655249 0.423760374031 0.369967047858} O10 26 0.0 1
8 {} {0.293386530477 0.617231338341 0.368835900915} O11 27 0.0 1
8 {} {0.246814953133 0.296758313639 0.361051410785} O12 28 0.0 1
8 {} {0.893756661392 0.839877196051 0.278049677374} O13 29 0.0 1
8 {} {0.899236569426 0.167562924843 0.290175556718} O14 30 0.0 1
8 {} {0.451280352386 0.659815292109 0.290994902792} O15 31 0.0 1
8 {} {0.433405902603 0.328738017821 0.291136623326} O16 32 0.0 1
8 {} {0.0591441670925 0.450539536389 0.383099198154} O17 33 0.0 1
8 {} {0.301774118026 0.455003966693 0.997292344953} O18 34 0.0 1
8 {} {0.762959543088 0.68817646057 0.230124555013} O19 35 0.0 1
8 {} {0.771274748166 0.322197728938 0.256875319724} O20 36 0.0 1
8 {} {0.236121997967 0.948548527461 0.40315300266} O21 37 0.0 1
8 {} {0.293431896439 0.107553502319 0.424840273661} O22 38 0.0 1
8 {} {0.715797568662 0.704485678621 0.437429375568} O23 39 0.0 1
8 {} {0.750736192501 0.35296852911 0.36704438092} O24 40 0.0 1
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8 {} {0.0768020517097 0.320156506421 0.264684809675} O26 42 0.0 1
8 {} {0.337788463229 0.460682791103 0.121157992644} O27 43 0.0 1
1 {} {0.972019132253 0.468418316704 0.362882329609} H1 44 0.0 1
1 {} {0.0573344965 0.390008308291 0.387392037881} H2 45 0.0 1
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1 {} {0.332061658191 0.397081211486 0.993561394452} H4 47 0.0 1
1 {} {0.692940379638 0.663890359529 0.203266104496} H5 48 0.0 1
1 {} {0.699248224294 0.34325893126 0.230346472997} H6 49 0.0 1
1 {} {0.783795660087 0.644611128889 0.259655417827} H7 50 0.0 1
1 {} {0.757539453947 0.339375437671 0.299084464086} H8 51 0.0 1
1 {} {0.256087038831 0.934280006022 0.361681992171} H9 52 0.0 1
1 {} {0.270392460189 0.0465109325942 0.417987803484} H10 53 0.0 1
1 {} {0.136847858745 0.93290568213 0.406338055314} H11 54 0.0 1
1 {} {0.394426336893 0.112461444388 0.425887389127} H12 55 0.0 1
1 {} {0.805715108439 0.709835361692 0.4161663391} H13 56 0.0 1
1 {} {0.826736560169 0.316720265155 0.380731803144} H14 57 0.0 1
1 {} {0.667138818104 0.654561596454 0.420844809377} H15 58 0.0 1
1 {} {0.663925508719 0.329488773233 0.383593877281} H16 59 0.0 1
1 {} {0.024483821866 0.634000793346 0.269452276132} H17 60 0.0 1
1 {} {0.0890761988895 0.379971588773 0.256651955056} H18 61 0.0 1
1 {} {0.0285172148628 0.71368955132 0.307424596189} H19 62 0.0 1
1 {} {0.126838282581 0.309827895329 0.301506279572} H20 63 0.0 1
1 {} {0.385155956648 0.509254442917 0.139388876807} H21 64 0.0 1
1 {} {0.416934692161 0.42232669347 0.115015225213} H22 65 0.0 1
19 {} {0.00769898247987 0.00334763229726 0.269694952234} K5 66 0.0 1
19 {} {0.392780991808 0.0142737880763 0.156601996468} K6 67 0.0 1
19 {} {0.299142822308 0.302004226642 0.184181814973} K7 68 0.0 1
19 {} {0.285297590035 0.680080871617 0.194831091778} K8 69 0.0 1
12 {} {0.174345698219 0.473395948922 0.0662886823515} Mg7 70 0.0 1
12 {} {0.230959276138 0.504524815978 0.351780571407} Mg10 71 0.0 1
12 {} {0.682186709479 0.310005649331 0.0596170028188} Mg11 72 0.0 1
12 {} {0.597794946517 0.800792713948 0.412221480698} Mg13 73 0.0 1
16 {} {0.9923410575 0.347606479184 0.0943039283995} S5 74 0.0 1
16 {} {0.0203600879375 0.651290350401 0.0864535602042} S6 75 0.0 1
16 {} {0.492429923304 0.190303625734 0.0706886530876} S7 76 0.0 1
16 {} {0.456296488235 0.813556880463 0.101088153811} S8 77 0.0 1
17 {} {0.689261440236 0.00290219496158 0.224047135575} Cl5 78 0.0 1
17 {} {0.0591969251868 0.005800624554 0.135775268515} Cl6 79 0.0 1
17 {} {0.614537499213 0.376206723697 0.150988005869} Cl7 80 0.0 1
17 {} {0.554415352779 0.590014523812 0.155491863199} Cl8 81 0.0 1
8 {} {0.473934145911 0.278427909039 0.0469750110262} O28 82 0.0 1
8 {} {0.36281887259 0.741666901504 0.0828165093103} O29 83 0.0 1
8 {} {0.893805556149 0.2925650306 0.063205972121} O30 84 0.0 1
8 {} {0.895045235451 0.613842957378 0.0625783898862} O31 85 0.0 1
8 {} {0.140859513951 0.331826872945 0.0805835630779} O32 86 0.0 1
8 {} {0.0579275632223 0.730143770553 0.0563200525464} O33 87 0.0 1
8 {} {0.96960587997 0.437428078885 0.0741020358409} O34 88 0.0 1
8 {} {0.143030122855 0.591958100014 0.0827346645395} O35 89 0.0 1
8 {} {0.435125828696 0.126668450803 0.0326154367117} O36 90 0.0 1
8 {} {0.375697754183 0.888601331242 0.0782949314927} O37 91 0.0 1
8 {} {0.65464133367 0.185130742364 0.0733037404703} O38 92 0.0 1
8 {} {0.597125461095 0.807568451973 0.0768719078083} O39 93 0.0 1
8 {} {0.965023589969 0.344415818324 0.157913848637} O40 94 0.0 1
8 {} {0.00285835103437 0.66933343405 0.150476121045} O41 95 0.0 1
8 {} {0.440086997063 0.183382902904 0.130990632607} O42 96 0.0 1
8 {} {0.458333675172 0.818336623253 0.165403771026} O43 97 0.0 1
8 {} {0.866455197058 0.0886880667627 0.00857760736522} O44 98 0.0 1
8 {} {0.501590532164 0.905622628818 0.433480944069} O45 99 0.0 1
8 {} {0.0807780044033 0.180491114458 0.185389299337} O46 100 0.0 1
8 {} {0.110468642949 0.834306027404 0.17274833666} O47 101 0.0 1
8 {} {0.715089589295 0.417418745927 0.0151095294907} O48 102 0.0 1
8 {} {0.533308749353 0.546101981683 0.0248101453797} O49 103 0.0 1
8 {} {0.15023401803 0.051157684416 0.99424269419} O50 104 0.0 1
8 {} {0.106506969835 0.895983374093 0.0124406461906} O51 105 0.0 1
8 {} {0.777327457667 0.177519126529 0.179287971278} O52 106 0.0 1
8 {} {0.803191148958 0.833702476481 0.157022772697} O53 107 0.0 1
8 {} {0.529344542801 0.0119986746712 0.345938625198} O54 108 0.0 1
1 {} {0.798164511119 0.116563293717 0.0337067634839} H23 109 0.0 1
1 {} {0.815776878112 0.0769194351567 0.972956139726} H24 110 0.0 1
1 {} {0.52536361497 0.949397894215 0.403311825861} H25 111 0.0 1
1 {} {0.39821889407 0.906656644305 0.433572172287} H26 112 0.0 1
1 {} {0.146318416267 0.1606714896 0.215919386677} H27 113 0.0 1
1 {} {0.181987634278 0.849112560223 0.202536188287} H28 114 0.0 1
1 {} {0.0607937582341 0.129826299685 0.161858520702} H29 115 0.0 1
1 {} {0.0773844546325 0.892323010863 0.160435566835} H30 116 0.0 1
1 {} {0.651078351804 0.466341211557 0.017169506433} H31 117 0.0 1
1 {} {0.537578946823 0.564464135954 0.0664291246773} H32 118 0.0 1
1 {} {0.807977011269 0.438474856496 0.0263877658693} H33 119 0.0 1
1 {} {0.557018790053 0.595864895841 0.00265354788884} H34 120 0.0 1
1 {} {0.0633770487001 0.0785388963233 0.00695857551488} H35 121 0.0 1
1 {} {0.00647910155542 0.891293894304 0.00712323557962} H36 122 0.0 1
1 {} {0.229976528882 0.0804830705224 0.0110691983632} H37 123 0.0 1
1 {} {0.131107137299 0.958395194524 0.00739418495541} H38 124 0.0 1
1 {} {0.767816893353 0.118262648753 0.190853680012} H39 125 0.0 1
1 {} {0.783920301545 0.891340317869 0.169209652057} H40 126 0.0 1
1 {} {0.731204316459 0.181306699236 0.140508910009} H41 127 0.0 1
1 {} {0.733166645887 0.820310229112 0.126105977558} H42 128 0.0 1
1 {} {0.612909282026 0.00139508906829 0.322258677816} H43 129 0.0 1
1 {} {0.45261063711 0.993796453648 0.32024348348} 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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177 129 107 {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