#MD System 2.0

@Title neb0_image02

@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 {} {0.661066585092 0.663227979943 0.000612700208755} Pt1 1.0 1 1
78 {} {0.411259510207 0.913117552613 0.000393286390318} Pt2 1.0 2 1
78 {} {0.411284902853 0.663232746233 0.000509599532602} Pt3 1.0 3 1
78 {} {0.160977792843 0.91331964008 0.000556446034768} Pt4 1.0 4 1
78 {} {0.911188623585 0.413028373271 0.000710819076823} Pt5 1.0 5 1
78 {} {0.911511584282 0.162871115572 0.000939413878414} Pt6 1.0 6 1
78 {} {0.661397824885 0.412974350107 0.000633409922519} Pt7 1.0 7 1
78 {} {0.161432317197 0.163271411474 0.000879287518756} Pt8 1.0 8 1
78 {} {0.910978850155 0.913125187054 0.000657364573406} Pt9 1.0 9 1
78 {} {0.910805485586 0.663181503227 0.000459215071975} Pt10 1.0 10 1
78 {} {0.661151914971 0.912942181571 0.000602232572623} Pt11 1.0 11 1
78 {} {0.160916788083 0.663212023654 0.000291994768743} Pt12 1.0 12 1
78 {} {0.661370463079 0.162600075602 0.000795259528385} Pt13 1.0 13 1
78 {} {0.411412333082 0.412794391155 0.000468584463611} Pt14 1.0 14 1
78 {} {0.411236853264 0.16295828733 0.00100146869008} Pt15 1.0 15 1
78 {} {0.161267853256 0.412813811431 0.000776842851067} Pt16 1.0 16 1
78 {} {0.744721332711 0.746094947768 0.0797282737606} Pt17 1.0 17 1
78 {} {0.745280699817 0.495917023855 0.079573497699} Pt18 1.0 18 1
78 {} {0.494937750095 0.74639983759 0.0795027421136} Pt19 1.0 19 1
78 {} {-0.00514488866127 0.496086718666 0.079564711935} Pt20 1.0 20 1
78 {} {0.495041589411 -0.00403876463159 0.0798460103413} Pt21 1.0 21 1
78 {} {0.245593156953 0.246704519644 0.0804465139903} Pt22 1.0 22 1
78 {} {0.24487304606 -0.00302028667543 0.0794565426177} Pt23 1.0 23 1
78 {} {-0.00421272836108 0.24632229011 0.0799888630903} Pt24 1.0 24 1
78 {} {0.495232694371 0.495778833835 0.0792078893939} Pt25 1.0 25 1
78 {} {0.244553601424 0.746346856216 0.0790203248899} Pt26 1.0 26 1
78 {} {0.245090626335 0.495859397105 0.0792670553407} Pt27 1.0 27 1
78 {} {-0.00545677177891 0.746029129115 0.0793064225687} Pt28 1.0 28 1
78 {} {0.745132329946 0.245789563146 0.0796508206218} Pt29 1.0 29 1
78 {} {0.744528205621 -0.00388260968541 0.0799087895911} Pt30 1.0 30 1
78 {} {0.494755382662 0.246197892301 0.0799272936284} Pt31 1.0 31 1
78 {} {-0.00528074059987 -0.00355523345297 0.0798397350408} Pt32 1.0 32 1
78 {} {0.328807076903 0.329946653151 0.158232401742} Pt33 1.0 33 1
78 {} {0.0778902993689 0.579265237138 0.156672748614} Pt34 1.0 34 1
78 {} {0.0790590613763 0.329351017005 0.1580851391} Pt35 1.0 35 1
78 {} {0.828446754558 0.578696864012 0.157387519004} Pt36 1.0 36 1
78 {} {0.578001353074 0.0791535719354 0.157896136561} Pt37 1.0 37 1
78 {} {0.578203690493 0.829380743214 0.157675251272} Pt38 1.0 38 1
78 {} {0.328231848165 0.0798648108924 0.157883731424} Pt39 1.0 39 1
78 {} {0.827977382507 0.830049632051 0.157338164456} Pt40 1.0 40 1
78 {} {0.579337470254 0.579224176472 0.156770406237} Pt41 1.0 41 1
78 {} {0.579709884152 0.328475458347 0.156804756255} Pt42 1.0 42 1
78 {} {0.328641188735 0.580290370207 0.155970429971} Pt43 1.0 43 1
78 {} {0.830563632269 0.32766311545 0.157155940632} Pt44 1.0 44 1
78 {} {0.326769957147 0.832112978871 0.156480902235} Pt45 1.0 45 1
78 {} {0.0784117400106 0.0801052872998 0.157848015874} Pt46 1.0 46 1
78 {} {0.0774725226785 0.831035723281 0.156772104358} Pt47 1.0 47 1
78 {} {0.828528890122 0.0793947619763 0.157770177776} Pt48 1.0 48 1
78 {} {0.41108122825 0.412461528831 0.234550645818} Pt49 1.0 49 1
78 {} {0.411600049542 0.161332573827 0.237311505178} Pt50 1.0 50 1
78 {} {0.158384909027 0.414283229683 0.236837423865} Pt51 1.0 51 1
78 {} {0.662268048134 0.161696744065 0.236562907778} Pt52 1.0 52 1
78 {} {0.160295055878 0.666047347738 0.233797095335} Pt53 1.0 53 1
78 {} {0.911139884664 0.913125696158 0.236964451321} Pt54 1.0 54 1
78 {} {0.909799004505 0.664064203543 0.235665484477} Pt55 1.0 55 1
78 {} {0.661533894531 0.912736350528 0.237085254316} Pt56 1.0 56 1
78 {} {0.161483885279 0.162469289424 0.237384570107} Pt57 1.0 57 1
78 {} {0.911564602298 0.412531213416 0.236946501151} Pt58 1.0 58 1
78 {} {0.912099085928 0.162140917118 0.237190650869} Pt59 1.0 59 1
78 {} {0.665354139915 0.412341081671 0.234691965477} Pt60 1.0 60 1
78 {} {0.411474297801 0.913936617176 0.236917720023} Pt61 1.0 61 1
78 {} {0.412180606635 0.667703946226 0.233854008189} Pt62 1.0 62 1
78 {} {0.161388733622 0.913950990971 0.236718888944} Pt63 1.0 63 1
78 {} {0.662014938334 0.663171746447 0.236870105324} Pt64 1.0 64 1
1 {} {0.542573850415 0.400617753172 0.318600627046} H1 1.0 65 1
1 {} {0.446042848919 0.554660543769 0.304675813233} H2 1.0 66 1
1 {} {0.253131087041 0.496719205774 0.324257213155} H3 1.0 67 1
1 {} {0.105322187441 0.624777519174 0.322194527193} H4 1.0 68 1
8 {} {0.444256754775 0.467346436898 0.311341984562} O1 1.0 69 1
8 {} {0.154340011401 0.523120902668 0.324377845293} O2 1.0 70 1
8 {} {0.588503409437 0.401716096344 0.38741880708} O3 1.0 71 1
8 {} {0.335355390249 0.530152967276 0.404771651074} O4 1.0 72 1
16 {} {0.468018517028 0.40150338367 0.407526508111} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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