#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 {} {0.847011486274 0.5 0.16224021832} K1 1 0.0 1
19 {} {0.473579128078 0.5 0.281028821797} K2 2 0.0 1
19 {} {0.56752986287 0.830426439228 0.275384544365} K3 3 0.0 1
19 {} {0.56752986287 0.169573560772 0.275384544365} K4 4 0.0 1
12 {} {0.925057684924 0.742122560861 0.228983180896} Mg1 5 0.0 1
12 {} {0.925057684924 0.257877439139 0.228983180896} Mg2 6 0.0 1
12 {} {0.210516850385 0.217057174074 0.064117638151} Mg3 7 0.0 1
12 {} {0.210516850385 0.782942825926 0.064117638151} Mg4 8 0.0 1
16 {} {0.879247999894 0.821283520989 0.353487372396} S1 9 0.0 1
16 {} {0.879247999894 0.178716479011 0.353487372396} S2 10 0.0 1
16 {} {0.396729019988 0.677709057037 0.354724605832} S3 11 0.0 1
16 {} {0.396729019988 0.322290942963 0.354724605832} S4 12 0.0 1
17 {} {0.154259862992 0.5 0.233474287095} Cl1 13 0.0 1
17 {} {0.795818646347 0.5 0.29937332375} Cl2 14 0.0 1
17 {} {0.239596987541 0.878835520585 0.249630420819} Cl3 15 0.0 1
17 {} {0.239596987541 0.121164479415 0.249630420819} Cl4 16 0.0 1
8 {} {0.486138453639 0.747992827591 0.381344487307} O1 17 0.0 1
8 {} {0.486138453639 0.252007172409 0.381344487307} O2 18 0.0 1
8 {} {0.874045025219 0.729278887014 0.368566182937} O3 19 0.0 1
8 {} {0.874045025219 0.270721112986 0.368566182937} O4 20 0.0 1
8 {} {0.738257740645 0.852216871645 0.374715908503} O5 21 0.0 1
8 {} {0.738257740645 0.147783128355 0.374715908503} O6 22 0.0 1
8 {} {0.994010882888 0.864877929561 0.380710509402} O7 23 0.0 1
8 {} {0.994010882888 0.135122070439 0.380710509402} O8 24 0.0 1
8 {} {0.429872888923 0.599333823894 0.385857025691} O9 25 0.0 1
8 {} {0.429872888923 0.400666176106 0.385857025691} O10 26 0.0 1
8 {} {0.249639031666 0.70204095352 0.359706874355} O11 27 0.0 1
8 {} {0.249639031666 0.29795904648 0.359706874355} O12 28 0.0 1
8 {} {0.882781641853 0.830419131454 0.288315172655} O13 29 0.0 1
8 {} {0.882781641853 0.169580868546 0.288315172655} O14 30 0.0 1
8 {} {0.441778246121 0.670921660004 0.292808357553} O15 31 0.0 1
8 {} {0.441778246121 0.329078339996 0.292808357553} O16 32 0.0 1
8 {} {0.84478472372 0.5 0.427665750978} O17 33 0.0 1
8 {} {0.253136655071 0.5 0.986872509483} O18 34 0.0 1
8 {} {0.753186454509 0.677170898452 0.247602447672} O19 35 0.0 1
8 {} {0.753186454509 0.322829101548 0.247602447672} O20 36 0.0 1
8 {} {0.2900082157 0.876685304184 0.414294693148} O21 37 0.0 1
8 {} {0.2900082157 0.123314695816 0.414294693148} O22 38 0.0 1
8 {} {0.663478675727 0.628474982087 0.443444616565} O23 39 0.0 1
8 {} {0.663478675727 0.371525017913 0.443444616565} O24 40 0.0 1
8 {} {0.0864018563447 0.683264322351 0.26622780774} O25 41 0.0 1
8 {} {0.0864018563447 0.316735677649 0.26622780774} O26 42 0.0 1
8 {} {0.283877646068 0.5 0.11800692878} O27 43 0.0 1
1 {} {0.941615989499 0.5 0.440182703062} H1 44 0.0 1
1 {} {0.846061758962 0.5 0.383977347716} H2 45 0.0 1
1 {} {0.355287573202 0.5 0.995365631681} H3 46 0.0 1
1 {} {0.23899421656 0.5 0.945253623673} H4 47 0.0 1
1 {} {0.690715752684 0.656059805399 0.215260723095} H5 48 0.0 1
1 {} {0.690715752684 0.343940194601 0.215260723095} H6 49 0.0 1
1 {} {0.765862060718 0.627997991453 0.273245854712} H7 50 0.0 1
1 {} {0.765862060718 0.372002008547 0.273245854712} H8 51 0.0 1
1 {} {0.366303862515 0.837382581365 0.407579634381} H9 52 0.0 1
1 {} {0.366303862515 0.162617418635 0.407579634381} H10 53 0.0 1
1 {} {0.207042701084 0.842648641742 0.407779892805} H11 54 0.0 1
1 {} {0.207042701084 0.157351358258 0.407779892805} H12 55 0.0 1
1 {} {0.735804057413 0.584144727335 0.441085952244} H13 56 0.0 1
1 {} {0.735804057413 0.415855272665 0.441085952244} H14 57 0.0 1
1 {} {0.573414439026 0.605294883417 0.427604562045} H15 58 0.0 1
1 {} {0.573414439026 0.394705116583 0.427604562045} H16 59 0.0 1
1 {} {0.0950046523213 0.622287361583 0.260428438141} H17 60 0.0 1
1 {} {0.0950046523213 0.377712638417 0.260428438141} H18 61 0.0 1
1 {} {0.138562110726 0.69586306818 0.303301446987} H19 62 0.0 1
1 {} {0.138562110726 0.30413693182 0.303301446987} H20 63 0.0 1
1 {} {0.253904741703 0.5 0.159820524068} H21 64 0.0 1
1 {} {0.385560167226 0.5 0.116242236455} H22 65 0.0 1
19 {} {0.153020764288 0 0.355658446544} K5 66 0.0 1
19 {} {0.31474228621 0 0.14293379413} K6 67 0.0 1
19 {} {0.327011707058 0.296265421403 0.195056205281} K7 68 0.0 1
19 {} {0.327011707058 0.703734578597 0.195056205281} K8 69 0.0 1
12 {} {0.140476924276 0.5 0.0578362050902} Mg7 70 0.0 1
12 {} {0.629738212057 0 0.0614901244173} Mg9 71 0.0 1
12 {} {0.6814797679 0.737123564089 0.403958974994} Mg13 72 0.0 1
12 {} {0.6814797679 0.262876435911 0.403958974994} Mg14 73 0.0 1
16 {} {0.0298215108754 0.333183588643 0.0947108440555} S5 74 0.0 1
16 {} {0.0298215108754 0.666816411357 0.0947108440555} S6 75 0.0 1
16 {} {0.520954100422 0.170751735653 0.0942160337738} S7 76 0.0 1
16 {} {0.520954100422 0.829248264347 0.0942160337738} S8 77 0.0 1
17 {} {0.735627450489 0 0.154301506807} Cl5 78 0.0 1
17 {} {0.0566208213545 0 0.0253266843008} Cl6 79 0.0 1
17 {} {0.578040029233 0.392831999439 0.15518095745} Cl7 80 0.0 1
17 {} {0.578040029233 0.607168000561 0.15518095745} Cl8 81 0.0 1
8 {} {0.418182540903 0.233365682935 0.0714157888932} O28 82 0.0 1
8 {} {0.418182540903 0.766634317065 0.0714157888932} O29 83 0.0 1
8 {} {0.995839432829 0.260185495797 0.0577391896652} O30 84 0.0 1
8 {} {0.995839432829 0.739814504203 0.0577391896652} O31 85 0.0 1
8 {} {0.186752346481 0.332144014169 0.0997495419851} O32 86 0.0 1
8 {} {0.186752346481 0.667855985831 0.0997495419851} O33 87 0.0 1
8 {} {0.991255600366 0.414079003149 0.0669397162438} O34 88 0.0 1
8 {} {0.991255600366 0.585920996851 0.0669397162438} O35 89 0.0 1
8 {} {0.490702655012 0.0903106452559 0.0590674944541} O36 90 0.0 1
8 {} {0.490702655012 0.909689354744 0.0590674944541} O37 91 0.0 1
8 {} {0.665051179302 0.195612797072 0.0835268779479} O38 92 0.0 1
8 {} {0.665051179302 0.804387202928 0.0835268779479} O39 93 0.0 1
8 {} {0.963917311659 0.329689337165 0.152810937501} O40 94 0.0 1
8 {} {0.963917311659 0.670310662835 0.152810937501} O41 95 0.0 1
8 {} {0.489410705294 0.153031318364 0.155700914822} O42 96 0.0 1
8 {} {0.489410705294 0.846968681636 0.155700914822} O43 97 0.0 1
8 {} {0.75998425228 0 0.996100553794} O44 98 0.0 1
8 {} {0.552311469642 0 0.454194613166} O45 99 0.0 1
8 {} {0.145402809417 0.147721604239 0.131623956934} O46 100 0.0 1
8 {} {0.145402809417 0.852278395761 0.131623956934} O47 101 0.0 1
8 {} {0.48476756518 0.406853874939 0.0231352508294} O48 102 0.0 1
8 {} {0.48476756518 0.593146125061 0.0231352508294} O49 103 0.0 1
8 {} {0.245303737013 0.141075659481 0.996645324225} O50 104 0.0 1
8 {} {0.245303737013 0.858924340519 0.996645324225} O51 105 0.0 1
8 {} {0.86777729278 0.172120789569 0.165561681125} O52 106 0.0 1
8 {} {0.86777729278 0.827879210431 0.165561681125} O53 107 0.0 1
8 {} {0.529826123688 0 0.263414361555} O54 108 0.0 1
1 {} {0.864860618893 0 0.00276883335896} H23 109 0.0 1
1 {} {0.74293918226 0 0.954600898942} H24 110 0.0 1
1 {} {0.605773453222 0 0.418262360532} H25 111 0.0 1
1 {} {0.454810478441 0 0.44239444285} H26 112 0.0 1
1 {} {0.181702877359 0.140659261215 0.173516022171} H27 113 0.0 1
1 {} {0.181702877359 0.859340738785 0.173516022171} H28 114 0.0 1
1 {} {0.042572144611 0.149307885169 0.135623103112} H29 115 0.0 1
1 {} {0.042572144611 0.850692114831 0.135623103112} H30 116 0.0 1
1 {} {0.457987639438 0.34870843117 0.0288940448937} H31 117 0.0 1
1 {} {0.457987639438 0.65129156883 0.0288940448937} H32 118 0.0 1
1 {} {0.542176952371 0.416057710205 0.0578914598101} H33 119 0.0 1
1 {} {0.542176952371 0.583942289795 0.0578914598101} H34 120 0.0 1
1 {} {0.179194226444 0.0926335591655 0.997004281833} H35 121 0.0 1
1 {} {0.179194226444 0.907366440834 0.997004281833} H36 122 0.0 1
1 {} {0.338524390526 0.117737314904 0.00461802970088} H37 123 0.0 1
1 {} {0.338524390526 0.882262685096 0.00461802970088} H38 124 0.0 1
1 {} {0.834027403339 0.115639701365 0.175104644783} H39 125 0.0 1
1 {} {0.834027403339 0.884360298635 0.175104644783} H40 126 0.0 1
1 {} {0.804432637759 0.19018131779 0.133324690719} H41 127 0.0 1
1 {} {0.804432637759 0.80981868221 0.133324690719} H42 128 0.0 1
1 {} {0.57049230283 0 0.224209186081} H43 129 0.0 1
1 {} {0.428331626578 0 0.258668486373} 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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@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