#MD System 2.0

@Title neb0_image03

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.660760171614 0.663011537685 0.000877174453424} Pt1 1.0 1 1
78 {} {0.411027676844 0.912970154031 0.000676201002305} Pt2 1.0 2 1
78 {} {0.411038278723 0.663125793827 0.000957476111407} Pt3 1.0 3 1
78 {} {0.160889081695 0.912985120291 0.00099141504544} Pt4 1.0 4 1
78 {} {0.910832288577 0.412984635309 0.000981409236929} Pt5 1.0 5 1
78 {} {0.91115768667 0.16280392384 0.00122484332159} Pt6 1.0 6 1
78 {} {0.660957239596 0.413008202167 0.000986496281313} Pt7 1.0 7 1
78 {} {0.161035744518 0.163088696851 0.000911247713152} Pt8 1.0 8 1
78 {} {0.910892189384 0.913033610668 0.00115835618171} Pt9 1.0 9 1
78 {} {0.910629439752 0.663098885226 0.000798615888169} Pt10 1.0 10 1
78 {} {0.660801951336 0.912991465028 0.000876892048014} Pt11 1.0 11 1
78 {} {0.161019062865 0.663031968793 0.000849999792879} Pt12 1.0 12 1
78 {} {0.660963809503 0.162876857497 0.00106648056462} Pt13 1.0 13 1
78 {} {0.411213078162 0.412812833032 0.000988601329502} Pt14 1.0 14 1
78 {} {0.410959325155 0.162800845399 0.000975306505619} Pt15 1.0 15 1
78 {} {0.160992809802 0.412791781761 0.000843181666177} Pt16 1.0 16 1
78 {} {0.74429086692 0.745969609114 0.0798361381081} Pt17 1.0 17 1
78 {} {0.744484788597 0.495747857294 0.0799328879545} Pt18 1.0 18 1
78 {} {0.494647448647 0.746017429524 0.079894660139} Pt19 1.0 19 1
78 {} {-0.00559458955838 0.495833593865 0.0796918271356} Pt20 1.0 20 1
78 {} {0.494617944333 -0.00411695399402 0.0799704256666} Pt21 1.0 21 1
78 {} {0.244889323963 0.245970829546 0.0800361026034} Pt22 1.0 22 1
78 {} {0.244689241867 -0.00385683727991 0.0796966624542} Pt23 1.0 23 1
78 {} {-0.00523000779984 0.245911909922 0.080097174474} Pt24 1.0 24 1
78 {} {0.49483948987 0.495593839924 0.0798992758733} Pt25 1.0 25 1
78 {} {0.244529699895 0.745820570338 0.0798154121256} Pt26 1.0 26 1
78 {} {0.244597440172 0.495671652554 0.0795423700123} Pt27 1.0 27 1
78 {} {-0.00553239506865 0.745815299637 0.0798060218148} Pt28 1.0 28 1
78 {} {0.744595139328 0.245773894444 0.0800857633134} Pt29 1.0 29 1
78 {} {0.744279000955 -0.0039094653383 0.0801100852854} Pt30 1.0 30 1
78 {} {0.494733090099 0.245798754286 0.0800694698263} Pt31 1.0 31 1
78 {} {-0.00540544542066 -0.0043345759883 0.0803193634494} Pt32 1.0 32 1
78 {} {0.328296877808 0.328190945547 0.157290568749} Pt33 1.0 33 1
78 {} {0.0776023925069 0.578671109802 0.156718472689} Pt34 1.0 34 1
78 {} {0.0777185851655 0.328375031788 0.157602260614} Pt35 1.0 35 1
78 {} {0.827605783863 0.578433606695 0.157417593652} Pt36 1.0 36 1
78 {} {0.57802047522 0.0788472887133 0.157923962061} Pt37 1.0 37 1
78 {} {0.578099528823 0.828739527961 0.157710201808} Pt38 1.0 38 1
78 {} {0.328088763095 0.0787685009215 0.157718807506} Pt39 1.0 39 1
78 {} {0.82760881809 0.829591579716 0.157503640539} Pt40 1.0 40 1
78 {} {0.578837329145 0.578324606328 0.157397979767} Pt41 1.0 41 1
78 {} {0.579663082553 0.327776966755 0.157488789896} Pt42 1.0 42 1
78 {} {0.328374767859 0.578913032759 0.156653350014} Pt43 1.0 43 1
78 {} {0.829003895609 0.327830683496 0.157679667668} Pt44 1.0 44 1
78 {} {0.327191478164 0.830666197326 0.157025975269} Pt45 1.0 45 1
78 {} {0.0780353508172 0.0788500322329 0.157846160757} Pt46 1.0 46 1
78 {} {0.0778407459803 0.829291200635 0.157702032209} Pt47 1.0 47 1
78 {} {0.828301253407 0.0786847312365 0.158032817438} Pt48 1.0 48 1
78 {} {0.412014610098 0.410161666838 0.234365543519} Pt49 1.0 49 1
78 {} {0.411926690145 0.16038983154 0.237162309734} Pt50 1.0 50 1
78 {} {0.159851330467 0.41064865041 0.23537232545} Pt51 1.0 51 1
78 {} {0.662255589921 0.160751793154 0.237067096601} Pt52 1.0 52 1
78 {} {0.161221092105 0.662874314477 0.234690453567} Pt53 1.0 53 1
78 {} {0.911053388888 0.911900982589 0.237241603174} Pt54 1.0 54 1
78 {} {0.909011338034 0.662788743946 0.235478531756} Pt55 1.0 55 1
78 {} {0.66109832785 0.911846907386 0.237049065918} Pt56 1.0 56 1
78 {} {0.161425094347 0.160909168547 0.2370139921} Pt57 1.0 57 1
78 {} {0.911011878623 0.411518694415 0.237024618788} Pt58 1.0 58 1
78 {} {0.911749354353 0.161208559806 0.237264240158} Pt59 1.0 59 1
78 {} {0.663860541495 0.410909492731 0.235933561902} Pt60 1.0 60 1
78 {} {0.411561955808 0.912502395594 0.236973915568} Pt61 1.0 61 1
78 {} {0.411943772601 0.665413544478 0.234809490142} Pt62 1.0 62 1
78 {} {0.161371940648 0.912669701457 0.237111308387} Pt63 1.0 63 1
78 {} {0.661599955196 0.661695521179 0.237122053931} Pt64 1.0 64 1
1 {} {0.537318831065 0.413382466728 0.332369574801} H1 1.0 65 1
1 {} {0.460161083033 0.571084738402 0.303201862425} H2 1.0 66 1
1 {} {0.251207361518 0.498624286523 0.327539956918} H3 1.0 67 1
1 {} {0.107870822147 0.638953982802 0.326093190029} H4 1.0 68 1
8 {} {0.444329049994 0.498713292611 0.318009502557} O1 1.0 69 1
8 {} {0.154187842004 0.540128375794 0.317268419019} O2 1.0 70 1
8 {} {0.587155931505 0.34380987351 0.37452208738} O3 1.0 71 1
8 {} {0.34613022117 0.460823434214 0.400740617036} O4 1.0 72 1
16 {} {0.465956184455 0.481530259969 0.39067643353} S 1.0 73 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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