#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 {} {0.82865210265 0.5 0.0609787204731} K1 1 0.0 1
19 {} {0.464965237862 0.5 0.162797445764} K2 2 0.0 1
19 {} {0.581445998833 0.822573536411 0.183048687329} K3 3 0.0 1
19 {} {0.581445998833 0.177426463589 0.183048687329} K4 4 0.0 1
12 {} {0.924278522405 0.758240837152 0.130418788092} Mg1 5 0.0 1
12 {} {0.924278522405 0.241759162848 0.130418788092} Mg2 6 0.0 1
12 {} {0.146131230071 0.759796432581 0.31935687859} Mg3 7 0.0 1
12 {} {0.146131230071 0.240203567419 0.31935687859} Mg4 8 0.0 1
16 {} {0.88906245341 0.831493585519 0.246335730931} S1 9 0.0 1
16 {} {0.88906245341 0.168506414481 0.246335730931} S2 10 0.0 1
16 {} {0.394750629881 0.669639212769 0.237497961107} S3 11 0.0 1
16 {} {0.394750629881 0.330360787231 0.237497961107} S4 12 0.0 1
17 {} {0.143969458633 0.5 0.110990864512} Cl1 13 0.0 1
17 {} {0.787928769194 0.5 0.195894013751} Cl2 14 0.0 1
17 {} {0.28727308375 0.879269826619 0.147718321881} Cl3 15 0.0 1
17 {} {0.28727308375 0.120730173381 0.147718321881} Cl4 16 0.0 1
8 {} {0.497166539603 0.724703194458 0.263976213184} O1 17 0.0 1
8 {} {0.497166539603 0.275296805542 0.263976213184} O2 18 0.0 1
8 {} {0.990074781063 0.76506479697 0.257883693985} O3 19 0.0 1
8 {} {0.990074781063 0.23493520303 0.257883693985} O4 20 0.0 1
8 {} {0.74973291554 0.812356165322 0.266629137135} O5 21 0.0 1
8 {} {0.74973291554 0.187643834678 0.266629137135} O6 22 0.0 1
8 {} {0.940637638478 0.914376002218 0.264400502027} O7 23 0.0 1
8 {} {0.940637638478 0.0856239977817 0.264400502027} O8 24 0.0 1
8 {} {0.410233003319 0.582372171878 0.25545131197} O9 25 0.0 1
8 {} {0.410233003319 0.417627828122 0.25545131197} O10 26 0.0 1
8 {} {0.24910838323 0.700553467411 0.247738041331} O11 27 0.0 1
8 {} {0.24910838323 0.299446532589 0.247738041331} O12 28 0.0 1
8 {} {0.877240437911 0.839190442209 0.185234545821} O13 29 0.0 1
8 {} {0.877240437911 0.160809557791 0.185234545821} O14 30 0.0 1
8 {} {0.42071417445 0.671796611268 0.178345613928} O15 31 0.0 1
8 {} {0.42071417445 0.328203388732 0.178345613928} O16 32 0.0 1
8 {} {0.152808378968 0.5 0.285353538679} O17 33 0.0 1
8 {} {0.814407970569 0.65258813646 0.127084654693} O18 34 0.0 1
8 {} {0.814407970569 0.34741186354 0.127084654693} O19 35 0.0 1
8 {} {0.217900417122 0.874196775701 0.284462065621} O20 36 0.0 1
8 {} {0.217900417122 0.125803224299 0.284462065621} O21 37 0.0 1
8 {} {0.764961928226 0.630507874479 0.300662413118} O22 38 0.0 1
8 {} {0.764961928226 0.369492125521 0.300662413118} O23 39 0.0 1
8 {} {0.0841892126283 0.684989997949 0.160455803501} O24 40 0.0 1
8 {} {0.0841892126283 0.315010002051 0.160455803501} O25 41 0.0 1
1 {} {0.127252213891 0.5 0.247861948948} H1 42 0.0 1
1 {} {0.0672968020577 0.5 0.306157027364} H2 43 0.0 1
1 {} {0.725372974716 0.650407423641 0.105601197511} H3 44 0.0 1
1 {} {0.725372974716 0.349592576359 0.105601197511} H4 45 0.0 1
1 {} {0.810398650038 0.608013470849 0.154930305131} H5 46 0.0 1
1 {} {0.810398650038 0.391986529151 0.154930305131} H6 47 0.0 1
1 {} {0.248640139405 0.862069285393 0.247997046383} H7 48 0.0 1
1 {} {0.248640139405 0.137930714607 0.247997046383} H8 49 0.0 1
1 {} {0.125272597564 0.900563700231 0.280603858165} H9 50 0.0 1
1 {} {0.125272597564 0.099436299769 0.280603858165} H10 51 0.0 1
1 {} {0.864160068674 0.638466008679 0.309517106008} H11 52 0.0 1
1 {} {0.864160068674 0.361533991321 0.309517106008} H12 53 0.0 1
1 {} {0.761144885203 0.603636117022 0.265706478971} H13 54 0.0 1
1 {} {0.761144885203 0.396363882978 0.265706478971} H14 55 0.0 1
1 {} {0.0840093099191 0.624384919786 0.154332225377} H15 56 0.0 1
1 {} {0.0840093099191 0.375615080214 0.154332225377} H16 57 0.0 1
1 {} {0.137502400082 0.694742294524 0.194877551211} H17 58 0.0 1
1 {} {0.137502400082 0.305257705476 0.194877551211} H18 59 0.0 1
19 {} {0.00187691627783 0 0.168001111374} K5 60 0.0 1
19 {} {0.354556633684 0 0.0539287989316} K7 61 0.0 1
19 {} {0.29925435273 0.30832731103 0.087176262663} K9 62 0.0 1
19 {} {0.29925435273 0.69167268897 0.087176262663} K10 63 0.0 1
12 {} {0.874078963137 0 0.329088942038} Mg5 64 0.0 1
12 {} {0.360047717033 0.5 0.318536040164} Mg6 65 0.0 1
12 {} {0.643294304655 0.733991389562 0.328425806753} Mg7 66 0.0 1
12 {} {0.643294304655 0.266008610438 0.328425806753} Mg8 67 0.0 1
16 {} {0.887641758665 0.827513469457 0.396188696295} S5 68 0.0 1
16 {} {0.887641758665 0.172486530543 0.396188696295} S6 69 0.0 1
16 {} {0.372209932112 0.669984048841 0.392552956926} S7 70 0.0 1
16 {} {0.372209932112 0.330015951159 0.392552956926} S8 71 0.0 1
17 {} {0.671136159669 0 0.0805690074916} Cl5 72 0.0 1
17 {} {0.0417613825699 0 0.0406683707938} Cl6 73 0.0 1
17 {} {0.592662223203 0.355946258995 0.04690096942} Cl8 74 0.0 1
17 {} {0.592662223203 0.644053741005 0.04690096942} Cl9 75 0.0 1
8 {} {0.311008783013 0.746954023898 0.366430182213} O27 76 0.0 1
8 {} {0.311008783013 0.253045976102 0.366430182213} O28 77 0.0 1
8 {} {0.807160663656 0.751723040186 0.377629362953} O29 78 0.0 1
8 {} {0.807160663656 0.248276959814 0.377629362953} O30 79 0.0 1
8 {} {0.0256700698526 0.825003342862 0.368556761679} O31 80 0.0 1
8 {} {0.0256700698526 0.174996657138 0.368556761679} O32 81 0.0 1
8 {} {0.809573174129 0.903577776095 0.375000599523} O33 82 0.0 1
8 {} {0.809573174129 0.0964222239047 0.375000599523} O34 83 0.0 1
8 {} {0.297641185532 0.595916373924 0.365670503027} O35 84 0.0 1
8 {} {0.297641185532 0.404083626076 0.365670503027} O36 85 0.0 1
8 {} {0.521880571681 0.666489722324 0.377043143647} O37 86 0.0 1
8 {} {0.521880571681 0.333510277676 0.377043143647} O38 87 0.0 1
8 {} {0.899906599006 0.830610651933 0.453563848676} O41 88 0.0 1
8 {} {0.899906599006 0.169389348067 0.453563848676} O42 89 0.0 1
8 {} {0.350512586024 0.668471809017 0.449397982669} O45 90 0.0 1
8 {} {0.350512586024 0.331528190983 0.449397982669} O46 91 0.0 1
8 {} {0.558425687769 0.5 0.346400367265} O47 92 0.0 1
8 {} {0.678069307404 0 0.293290893972} O48 93 0.0 1
8 {} {0.0772789719759 0 0.352928726973} O49 94 0.0 1
8 {} {0.0604900497013 0.184205055908 0.0801236539389} O50 95 0.0 1
8 {} {0.0604900497013 0.815794944092 0.0801236539389} O51 96 0.0 1
8 {} {0.550260663602 0.847819081795 0.348366089149} O52 97 0.0 1
8 {} {0.550260663602 0.152180918205 0.348366089149} O53 98 0.0 1
8 {} {0.0451570242124 0.647608694055 0.345613478985} O54 99 0.0 1
8 {} {0.0451570242124 0.352391305945 0.345613478985} O55 100 0.0 1
8 {} {0.757745459971 0.194299987472 0.0831682607425} O56 101 0.0 1
8 {} {0.757745459971 0.805700012528 0.0831682607425} O57 102 0.0 1
8 {} {0.554445202251 0 0.193143320679} O60 103 0.0 1
8 {} {0.0906091276126 0 0.456190953432} O61 104 0.0 1
1 {} {0.571546450861 0.5 0.384924193652} H21 105 0.0 1
1 {} {0.650260089323 0.5 0.330334483285} H22 106 0.0 1
1 {} {0.641220915731 0 0.256715938757} H23 107 0.0 1
1 {} {0.0906035316966 0 0.392995398321} H24 108 0.0 1
1 {} {0.597607043312 0 0.316852524075} H25 109 0.0 1
1 {} {0.169401602198 0 0.337186786028} H26 110 0.0 1
1 {} {0.139503380176 0.161858635192 0.102887914144} H27 111 0.0 1
1 {} {0.139503380176 0.838141364808 0.102887914144} H28 112 0.0 1
1 {} {0.032089017038 0.133661881767 0.0596545305175} H29 113 0.0 1
1 {} {0.032089017038 0.866338118233 0.0596545305175} H30 114 0.0 1
1 {} {0.468198657086 0.834172534839 0.37009131649} H33 115 0.0 1
1 {} {0.468198657086 0.165827465161 0.37009131649} H34 116 0.0 1
1 {} {0.624448924369 0.875107861451 0.369768201338} H35 117 0.0 1
1 {} {0.624448924369 0.124892138549 0.369768201338} H36 118 0.0 1
1 {} {0.992183764006 0.667106777755 0.376783148717} H37 119 0.0 1
1 {} {0.992183764006 0.332893222245 0.376783148717} H38 120 0.0 1
1 {} {0.132776755589 0.618381456977 0.358810398614} H39 121 0.0 1
1 {} {0.132776755589 0.381618543023 0.358810398614} H40 122 0.0 1
1 {} {0.739464518655 0.135307487478 0.0740726857651} H41 123 0.0 1
1 {} {0.739464518655 0.864692512522 0.0740726857651} H42 124 0.0 1
1 {} {0.699620839327 0.231320437208 0.0608396641984} H45 125 0.0 1
1 {} {0.699620839327 0.768679562792 0.0608396641984} H46 126 0.0 1
1 {} {0.591288492286 0 0.155747915119} H49 127 0.0 1
1 {} {0.000579542044022 0 0.473967980217} H50 128 0.0 1
1 {} {0.453036471534 0 0.189624240347} H51 129 0.0 1
1 {} {0.161965590219 0 0.483554383501} H52 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 25 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 25}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.04}}
@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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177 129 103 {0 0 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