#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 {} {0.825766661812 0.5 0.0631289994955} K1 1 0.0 1
19 {} {0.463323632128 0.5 0.164442616883} K2 2 0.0 1
19 {} {0.58276032035 0.821235902922 0.182052577062} K3 3 0.0 1
19 {} {0.58276032035 0.178764097078 0.182052577062} K4 4 0.0 1
12 {} {0.925076257117 0.759478785278 0.130662621274} Mg1 5 0.0 1
12 {} {0.925076257117 0.240521214722 0.130662621274} Mg2 6 0.0 1
12 {} {0.144848228565 0.758707777517 0.319070831064} Mg3 7 0.0 1
12 {} {0.144848228565 0.241292222483 0.319070831064} Mg4 8 0.0 1
16 {} {0.888246545734 0.832588485147 0.246142259231} S1 9 0.0 1
16 {} {0.888246545734 0.167411514853 0.246142259231} S2 10 0.0 1
16 {} {0.394696534839 0.669771889741 0.238622967391} S3 11 0.0 1
16 {} {0.394696534839 0.330228110259 0.238622967391} S4 12 0.0 1
17 {} {0.142781843987 0.5 0.112067243219} Cl1 13 0.0 1
17 {} {0.785542707251 0.5 0.195632357334} Cl2 14 0.0 1
17 {} {0.289344507646 0.879334793521 0.14761422845} Cl3 15 0.0 1
17 {} {0.289344507646 0.120665206479 0.14761422845} Cl4 16 0.0 1
8 {} {0.493030064545 0.728189623803 0.264391946939} O1 17 0.0 1
8 {} {0.493030064545 0.271810376197 0.264391946939} O2 18 0.0 1
8 {} {0.987834477983 0.765193487687 0.257358092564} O3 19 0.0 1
8 {} {0.987834477983 0.234806512313 0.257358092564} O4 20 0.0 1
8 {} {0.748168496478 0.814602501513 0.266181176922} O5 21 0.0 1
8 {} {0.748168496478 0.185397498487 0.266181176922} O6 22 0.0 1
8 {} {0.941698011933 0.914889160247 0.264471761582} O7 23 0.0 1
8 {} {0.941698011933 0.0851108397526 0.264471761582} O8 24 0.0 1
8 {} {0.417106237822 0.583511122637 0.257651592263} O9 25 0.0 1
8 {} {0.417106237822 0.416488877363 0.257651592263} O10 26 0.0 1
8 {} {0.247107411882 0.697315225946 0.248614172335} O11 27 0.0 1
8 {} {0.247107411882 0.302684774054 0.248614172335} O12 28 0.0 1
8 {} {0.877037479429 0.841161867901 0.185021916806} O13 29 0.0 1
8 {} {0.877037479429 0.158838132099 0.185021916806} O14 30 0.0 1
8 {} {0.420089564785 0.671057794562 0.179409942507} O15 31 0.0 1
8 {} {0.420089564785 0.328942205438 0.179409942507} O16 32 0.0 1
8 {} {0.157394771451 0.5 0.283806497844} O17 33 0.0 1
8 {} {0.810782706273 0.655587679536 0.129205405952} O18 34 0.0 1
8 {} {0.810782706273 0.344412320464 0.129205405952} O19 35 0.0 1
8 {} {0.21833133877 0.872201487866 0.28390181079} O20 36 0.0 1
8 {} {0.21833133877 0.127798512134 0.28390181079} O21 37 0.0 1
8 {} {0.757929454383 0.632936695265 0.298365469371} O22 38 0.0 1
8 {} {0.757929454383 0.367063304735 0.298365469371} O23 39 0.0 1
8 {} {0.083923771139 0.685231635394 0.160527984131} O24 40 0.0 1
8 {} {0.083923771139 0.314768364606 0.160527984131} O25 41 0.0 1
1 {} {0.135658806369 0.5 0.24594463213} H1 42 0.0 1
1 {} {0.0698171323726 0.5 0.303307622415} H2 43 0.0 1
1 {} {0.72326943989 0.652430817257 0.106864728968} H3 44 0.0 1
1 {} {0.72326943989 0.347569182743 0.106864728968} H4 45 0.0 1
1 {} {0.807404850595 0.61017965625 0.156432000302} H5 46 0.0 1
1 {} {0.807404850595 0.38982034375 0.156432000302} H6 47 0.0 1
1 {} {0.250941093974 0.860753100937 0.247601376419} H7 48 0.0 1
1 {} {0.250941093974 0.139246899063 0.247601376419} H8 49 0.0 1
1 {} {0.126119341285 0.898949710577 0.279648316417} H9 50 0.0 1
1 {} {0.126119341285 0.101050289423 0.279648316417} H10 51 0.0 1
1 {} {0.858203497879 0.640036247065 0.304983096849} H11 52 0.0 1
1 {} {0.858203497879 0.359963752935 0.304983096849} H12 53 0.0 1
1 {} {0.747649757027 0.602485782213 0.264844896611} H13 54 0.0 1
1 {} {0.747649757027 0.397514217787 0.264844896611} H14 55 0.0 1
1 {} {0.0826112718953 0.62463335703 0.15432486518} H15 56 0.0 1
1 {} {0.0826112718953 0.37536664297 0.15432486518} H16 57 0.0 1
1 {} {0.136474509589 0.694239671934 0.195189139647} H17 58 0.0 1
1 {} {0.136474509589 0.305760328066 0.195189139647} H18 59 0.0 1
19 {} {0.00397570515781 0 0.168006131849} K5 60 0.0 1
19 {} {0.356392576663 0 0.053552566073} K7 61 0.0 1
19 {} {0.299661584239 0.308398020459 0.087779222386} K9 62 0.0 1
19 {} {0.299661584239 0.691601979541 0.087779222386} K10 63 0.0 1
12 {} {0.874874923136 0 0.329131615154} Mg5 64 0.0 1
12 {} {0.361433214703 0.5 0.320075837439} Mg6 65 0.0 1
12 {} {0.639770544559 0.735693781034 0.328640278427} Mg7 66 0.0 1
12 {} {0.639770544559 0.264306218966 0.328640278427} Mg8 67 0.0 1
16 {} {0.887613136909 0.827207717766 0.395469595244} S5 68 0.0 1
16 {} {0.887613136909 0.172792282234 0.395469595244} S6 69 0.0 1
16 {} {0.369364921407 0.670013679467 0.393206098258} S7 70 0.0 1
16 {} {0.369364921407 0.329986320533 0.393206098258} S8 71 0.0 1
17 {} {0.672401011792 0 0.0794499170707} Cl5 72 0.0 1
17 {} {0.0436866676582 0 0.0405731335285} Cl6 73 0.0 1
17 {} {0.592504756191 0.355376294912 0.0477591845952} Cl8 74 0.0 1
17 {} {0.592504756191 0.644623705088 0.0477591845952} Cl9 75 0.0 1
8 {} {0.30636460813 0.746902665559 0.36786692038} O27 76 0.0 1
8 {} {0.30636460813 0.253097334441 0.36786692038} O28 77 0.0 1
8 {} {0.807110995863 0.751562882184 0.376490472625} O29 78 0.0 1
8 {} {0.807110995863 0.248437117816 0.376490472625} O30 79 0.0 1
8 {} {0.0248263642716 0.825488868503 0.367380882367} O31 80 0.0 1
8 {} {0.0248263642716 0.174511131497 0.367380882367} O32 81 0.0 1
8 {} {0.808783483201 0.903630009191 0.375090660442} O33 82 0.0 1
8 {} {0.808783483201 0.0963699908093 0.375090660442} O34 83 0.0 1
8 {} {0.294917492763 0.595787084775 0.366376675752} O35 84 0.0 1
8 {} {0.294917492763 0.404212915225 0.366376675752} O36 85 0.0 1
8 {} {0.518591465421 0.66754926055 0.376824205675} O37 86 0.0 1
8 {} {0.518591465421 0.33245073945 0.376824205675} O38 87 0.0 1
8 {} {0.900965052751 0.829147742201 0.452822997318} O41 88 0.0 1
8 {} {0.900965052751 0.170852257799 0.452822997318} O42 89 0.0 1
8 {} {0.350013166944 0.667558311385 0.450178664564} O45 90 0.0 1
8 {} {0.350013166944 0.332441688615 0.450178664564} O46 91 0.0 1
8 {} {0.55820150386 0.5 0.350301042785} O47 92 0.0 1
8 {} {0.679003604944 0 0.293290709111} O48 93 0.0 1
8 {} {0.0787088793487 0 0.352206651371} O49 94 0.0 1
8 {} {0.0622959075329 0.184149899057 0.0801408031283} O50 95 0.0 1
8 {} {0.0622959075329 0.815850100943 0.0801408031283} O51 96 0.0 1
8 {} {0.549659557458 0.849612323016 0.350223062226} O52 97 0.0 1
8 {} {0.549659557458 0.150387676984 0.350223062226} O53 98 0.0 1
8 {} {0.0422580994569 0.646819164055 0.344039432566} O54 99 0.0 1
8 {} {0.0422580994569 0.353180835945 0.344039432566} O55 100 0.0 1
8 {} {0.761429077797 0.193208111353 0.0819651966795} O56 101 0.0 1
8 {} {0.761429077797 0.806791888647 0.0819651966795} O57 102 0.0 1
8 {} {0.558810538276 0 0.192429559268} O60 103 0.0 1
8 {} {0.108196799395 0 0.455729501134} O61 104 0.0 1
1 {} {0.568856304545 0.5 0.388917440215} H21 105 0.0 1
1 {} {0.65096236567 0.5 0.335057073848} H22 106 0.0 1
1 {} {0.643199221195 0 0.256564165578} H23 107 0.0 1
1 {} {0.0959623908453 0 0.391937086609} H24 108 0.0 1
1 {} {0.598153666191 0 0.316665890543} H25 109 0.0 1
1 {} {0.169380824447 0 0.335234781736} H26 110 0.0 1
1 {} {0.141566493926 0.161689929716 0.10271836594} H27 111 0.0 1
1 {} {0.141566493926 0.838310070284 0.10271836594} H28 112 0.0 1
1 {} {0.0339099447191 0.133813156947 0.0594659701299} H29 113 0.0 1
1 {} {0.0339099447191 0.866186843053 0.0594659701299} H30 114 0.0 1
1 {} {0.469452599593 0.836706766249 0.373021139392} H33 115 0.0 1
1 {} {0.469452599593 0.163293233751 0.373021139392} H34 116 0.0 1
1 {} {0.626328164622 0.87646960163 0.370705412264} H35 117 0.0 1
1 {} {0.626328164622 0.12353039837 0.370705412264} H36 118 0.0 1
1 {} {0.985012865145 0.665969752368 0.374209976664} H37 119 0.0 1
1 {} {0.985012865145 0.334030247632 0.374209976664} H38 120 0.0 1
1 {} {0.128633940613 0.618071440383 0.35854612032} H39 121 0.0 1
1 {} {0.128633940613 0.381928559617 0.35854612032} H40 122 0.0 1
1 {} {0.742418552658 0.134197841049 0.0730811345046} H41 123 0.0 1
1 {} {0.742418552658 0.865802158951 0.0730811345046} H42 124 0.0 1
1 {} {0.702569994054 0.230162518584 0.0599487704473} H45 125 0.0 1
1 {} {0.702569994054 0.769837481416 0.0599487704473} H46 126 0.0 1
1 {} {0.595471033732 0 0.155029704932} H49 127 0.0 1
1 {} {0.0218269856335 0 0.475961897065} H50 128 0.0 1
1 {} {0.457379067354 0 0.188920744231} H51 129 0.0 1
1 {} {0.184421276021 0 0.481070742501} 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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74 0 0 0
1 0 0 0
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31 1 0 0
61 1 0 0
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129 103 0 0
@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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176 127 103 {0 0 0} 0
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