#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 {} {0.87775955295 0.499164083777 0.171273479114} K1 1 0.0 1
19 {} {0.570594789512 0.526581628056 0.270554574885} K2 2 0.0 1
19 {} {0.583144141472 0.828847069125 0.268638941821} K3 3 0.0 1
19 {} {0.593416876424 0.162035244159 0.249644867617} 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 {} {0.20056695832 0.251328847063 0.0318078575863} Mg3 7 0.0 1
12 {} {0.186439138213 0.813781585884 0.372439854766} Mg5 8 0.0 1
16 {} {0.885152766974 0.844301224208 0.345550684469} S1 9 0.0 1
16 {} {0.875330303879 0.163354199415 0.346426298858} S2 10 0.0 1
16 {} {0.392251971818 0.668571739072 0.350202983439} S3 11 0.0 1
16 {} {0.407693203296 0.327472305514 0.340997289752} S4 12 0.0 1
17 {} {0.226796104862 0.504005149321 0.252825763449} Cl1 13 0.0 1
17 {} {0.866980979345 0.461348218456 0.315524763505} Cl2 14 0.0 1
17 {} {0.269269574831 0.87382107628 0.285450108124} Cl3 15 0.0 1
17 {} {0.292532797482 0.0929931806621 0.272664465249} Cl4 16 0.0 1
8 {} {0.482693558234 0.721094598697 0.385859135215} O1 17 0.0 1
8 {} {0.473036195517 0.26660347234 0.381731964654} O2 18 0.0 1
8 {} {0.988003446418 0.780209822811 0.369184363453} O3 19 0.0 1
8 {} {0.8739568181 0.251393413506 0.369124580793} O4 20 0.0 1
8 {} {0.745243861917 0.824683341313 0.365291075331} O5 21 0.0 1
8 {} {0.725194643383 0.13550821248 0.358065292873} O6 22 0.0 1
8 {} {0.932988258444 0.928288262075 0.363808846022} O7 23 0.0 1
8 {} {0.97614915136 0.110521920899 0.375620420838} O8 24 0.0 1
8 {} {0.400705949711 0.578825939824 0.368308571234} O9 25 0.0 1
8 {} {0.474593196297 0.412820979175 0.350829618382} O10 26 0.0 1
8 {} {0.240207975847 0.695207355084 0.361709275148} O11 27 0.0 1
8 {} {0.25802690632 0.343992283861 0.356559402526} O12 28 0.0 1
8 {} {0.894405177462 0.840040491487 0.279801804488} O13 29 0.0 1
8 {} {0.897704542955 0.162090055518 0.281957658789} O14 30 0.0 1
8 {} {0.42318934125 0.675519957309 0.287411754974} O15 31 0.0 1
8 {} {0.425013234263 0.300237545913 0.281022669416} O16 32 0.0 1
8 {} {0.113292307441 0.526161098001 0.390706241805} O17 33 0.0 1
8 {} {0.259084627266 0.328555273821 0.963951483482} O18 34 0.0 1
8 {} {0.786409972949 0.671089242838 0.250241410813} O19 35 0.0 1
8 {} {0.759946235519 0.311669322216 0.244656322951} O20 36 0.0 1
8 {} {0.166851242113 0.911325175766 0.425070286789} O21 37 0.0 1
8 {} {0.255108431312 0.0672881140164 0.409040653621} O22 38 0.0 1
8 {} {0.743000381134 0.648456997978 0.361918512104} O23 39 0.0 1
8 {} {0.697874177529 0.372054274335 0.418412820195} O24 40 0.0 1
8 {} {0.086770287603 0.681604647022 0.261594501064} O25 41 0.0 1
8 {} {0.0604265759315 0.321506878249 0.270418082567} O26 42 0.0 1
8 {} {0.31608331526 0.514858433308 0.109892152548} O27 43 0.0 1
1 {} {0.0244990601383 0.511621347583 0.370764286841} H1 44 0.0 1
1 {} {0.121883483436 0.587099954849 0.390197913518} H2 45 0.0 1
1 {} {0.218492145391 0.383158568901 0.971920316711} H3 46 0.0 1
1 {} {0.359848759991 0.337105687877 0.964059811483} H4 47 0.0 1
1 {} {0.706566728503 0.664727719017 0.223676627969} H5 48 0.0 1
1 {} {0.698020376771 0.340046844163 0.215589690074} H6 49 0.0 1
1 {} {0.761140763661 0.664056803776 0.292883400389} H7 50 0.0 1
1 {} {0.782196376492 0.354467510889 0.274287748086} H8 51 0.0 1
1 {} {0.217837598133 0.965953351787 0.420301036268} H9 52 0.0 1
1 {} {0.284909895416 0.0734907415247 0.368207659181} H10 53 0.0 1
1 {} {0.0693593170531 0.926482821223 0.413617892178} H11 54 0.0 1
1 {} {0.16139582651 0.0921044152808 0.407653085151} H12 55 0.0 1
1 {} {0.823249916482 0.680569975966 0.375692662678} H13 56 0.0 1
1 {} {0.776971993776 0.396499899088 0.397001460078} H14 57 0.0 1
1 {} {0.662485302764 0.681481733116 0.375986654956} H15 58 0.0 1
1 {} {0.615702929273 0.401460073868 0.402217263942} H16 59 0.0 1
1 {} {0.0999053105228 0.621692730404 0.254635661528} H17 60 0.0 1
1 {} {0.0107303274547 0.37173817908 0.284682887327} H18 61 0.0 1
1 {} {0.135912733593 0.691795670163 0.2987078008} H19 62 0.0 1
1 {} {0.122805626072 0.307009259006 0.302889292767} H20 63 0.0 1
1 {} {0.253723952449 0.474540960304 0.0915382382194} H21 64 0.0 1
1 {} {0.401299950813 0.484753981502 0.120303418056} H22 65 0.0 1
19 {} {0.99724044705 0.000835916222759 0.261801520886} K5 66 0.0 1
19 {} {0.304405210488 0.973418371944 0.162520425115} K6 67 0.0 1
19 {} {0.281583123576 0.337964755841 0.183430132383} K7 68 0.0 1
19 {} {0.291855858528 0.671152930875 0.164436058179} K8 69 0.0 1
12 {} {0.590353335679 0.0215675043186 0.0810496798248} Mg9 70 0.0 1
12 {} {0.284646664321 0.478432495681 0.352025320175} Mg10 71 0.0 1
12 {} {0.688560861787 0.686218414116 0.0606351452337} Mg12 72 0.0 1
12 {} {0.67443304168 0.248671152937 0.401267142414} Mg14 73 0.0 1
16 {} {0.999669696121 0.336645800585 0.0866487011423} S5 74 0.0 1
16 {} {0.989847233026 0.655698775792 0.0875243155312} S6 75 0.0 1
16 {} {0.467306796704 0.172527694486 0.0920777102479} S7 76 0.0 1
16 {} {0.482748028182 0.831428260928 0.0828720165606} S8 77 0.0 1
17 {} {0.648203895138 0.995994850679 0.180249236551} Cl5 78 0.0 1
17 {} {0.00801902065459 0.0386517815444 0.117550236495} Cl6 79 0.0 1
17 {} {0.582467202518 0.407006819338 0.160410534751} Cl7 80 0.0 1
17 {} {0.605730425169 0.62617892372 0.147624891876} Cl8 81 0.0 1
8 {} {0.401963804483 0.23339652766 0.0513430353456} O28 82 0.0 1
8 {} {0.392306441766 0.778905401303 0.0472158647848} O29 83 0.0 1
8 {} {0.00104318190033 0.248606586494 0.0639504192072} O30 84 0.0 1
8 {} {0.886996553582 0.719790177189 0.0638906365468} O31 85 0.0 1
8 {} {0.149805356617 0.36449178752 0.0750097071273} O32 86 0.0 1
8 {} {0.129756138083 0.675316658687 0.0677839246687} O33 87 0.0 1
8 {} {0.89885084864 0.389478079101 0.057454579162} O34 88 0.0 1
8 {} {0.942011741556 0.571711737925 0.0692661539781} O35 89 0.0 1
8 {} {0.400406803703 0.0871790208246 0.0822453816185} O36 90 0.0 1
8 {} {0.474294050289 0.921174060176 0.0647664287657} O37 91 0.0 1
8 {} {0.61697309368 0.156007716139 0.076515597474} O38 92 0.0 1
8 {} {0.634792024153 0.804792644916 0.071365724852} O39 93 0.0 1
8 {} {0.977295457045 0.337909944482 0.151117341211} O40 94 0.0 1
8 {} {0.980594822538 0.659959508513 0.153273195512} O41 95 0.0 1
8 {} {0.449986765737 0.199762454087 0.152052330584} O42 96 0.0 1
8 {} {0.45181065875 0.824480042691 0.145663245026} O43 97 0.0 1
8 {} {0.761707692559 0.973838901999 0.0423687581952} O44 98 0.0 1
8 {} {0.615915372734 0.171444726179 0.469123516518} O45 99 0.0 1
8 {} {0.115053764481 0.188330677784 0.188418677049} O46 100 0.0 1
8 {} {0.0885900270508 0.828910757162 0.182833589187} O47 101 0.0 1
8 {} {0.619891568688 0.432711885984 0.0240343463791} O48 102 0.0 1
8 {} {0.708148757887 0.588674824234 0.008004713211} O49 103 0.0 1
8 {} {0.177125822471 0.127945725665 0.0146621798048} O50 104 0.0 1
8 {} {0.131999618866 0.851543002022 0.071156487896} O51 105 0.0 1
8 {} {0.814573424068 0.178493121751 0.162656917433} O52 106 0.0 1
8 {} {0.788229712397 0.818395352978 0.171480498936} O53 107 0.0 1
8 {} {0.55891668474 0.985141566692 0.323182847452} O54 108 0.0 1
1 {} {0.850500939862 0.988378652417 0.0623107131592} H23 109 0.0 1
1 {} {0.753116516564 0.912900045151 0.0428770864824} H24 110 0.0 1
1 {} {0.656507854609 0.116841431099 0.461154683289} H25 111 0.0 1
1 {} {0.515151240009 0.162894312123 0.469015188517} H26 112 0.0 1
1 {} {0.176979623229 0.159953155837 0.217485309926} H27 113 0.0 1
1 {} {0.168433271497 0.835272280983 0.209398372031} H28 114 0.0 1
1 {} {0.0928036235081 0.145532489111 0.158787251914} H29 115 0.0 1
1 {} {0.113859236339 0.835943196224 0.140191599611} H30 116 0.0 1
1 {} {0.590090104584 0.426509258475 0.0648673408186} H31 117 0.0 1
1 {} {0.657162401867 0.534046648213 0.0127739637322} H32 118 0.0 1
1 {} {0.71360417349 0.407895584719 0.0254219148494} H33 119 0.0 1
1 {} {0.805640682947 0.573517178777 0.019457107822} H34 120 0.0 1
1 {} {0.0980280062238 0.103500100912 0.0360735399225} H35 121 0.0 1
1 {} {0.051750083518 0.819430024034 0.0573823373224} H36 122 0.0 1
1 {} {0.259297070727 0.0985399261317 0.030857736058} H37 123 0.0 1
1 {} {0.212514697236 0.818518266884 0.0570883450437} H38 124 0.0 1
1 {} {0.864269672545 0.12826182092 0.148392112673} H39 125 0.0 1
1 {} {0.775094689477 0.878307269596 0.178439338472} H40 126 0.0 1
1 {} {0.752194373928 0.192990740994 0.130185707233} H41 127 0.0 1
1 {} {0.739087266407 0.808204329837 0.1343671992} H42 128 0.0 1
1 {} {0.621276047551 0.0254590396955 0.341536761781} H43 129 0.0 1
1 {} {0.473700049187 0.0152460184982 0.312771581944} 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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173 107 128 {0 1 0} 0
174 107 129 {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
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@end
@data
@end