#MD System 2.0

@Title neb1_max2_image05

@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 {} {0.660760730255 0.663006901747 0.000702722948645} Pt1 1.0 1 1
78 {} {0.410993999238 0.913059342801 0.000580684674789} Pt2 1.0 2 1
78 {} {0.410933077851 0.663101463225 0.000729955145522} Pt3 1.0 3 1
78 {} {0.160758649656 0.913080395012 0.000979089139742} Pt4 1.0 4 1
78 {} {0.910720960953 0.412899862577 0.000728775683194} Pt5 1.0 5 1
78 {} {0.911075429882 0.162715091324 0.00107463695486} Pt6 1.0 6 1
78 {} {0.660991236316 0.412908946416 0.000818160461007} Pt7 1.0 7 1
78 {} {0.160919988722 0.162993909307 0.000672784837582} Pt8 1.0 8 1
78 {} {0.910827901845 0.913025162959 0.00114927993003} Pt9 1.0 9 1
78 {} {0.910538101499 0.663187654126 0.000602922734662} Pt10 1.0 10 1
78 {} {0.660715011483 0.913000163472 0.000822522635225} Pt11 1.0 11 1
78 {} {0.160801907744 0.6630696153 0.000615755649701} Pt12 1.0 12 1
78 {} {0.660967311274 0.162752719148 0.000939682606873} Pt13 1.0 13 1
78 {} {0.411097592875 0.412830837749 0.000746800600177} Pt14 1.0 14 1
78 {} {0.411021030024 0.162800906899 0.000865644316036} Pt15 1.0 15 1
78 {} {0.160907671671 0.412857974102 0.000544281219177} Pt16 1.0 16 1
78 {} {0.744349567237 0.745785211849 0.0797773344763} Pt17 1.0 17 1
78 {} {0.744635726262 0.495436239048 0.0798050952706} Pt18 1.0 18 1
78 {} {0.494360602801 0.746132432359 0.0796936265563} Pt19 1.0 19 1
78 {} {-0.00561086653388 0.495726239481 0.0794065856082} Pt20 1.0 20 1
78 {} {0.494517086689 -0.00429214302775 0.0799888970669} Pt21 1.0 21 1
78 {} {0.244635563275 0.245782330678 0.0797256438303} Pt22 1.0 22 1
78 {} {0.244549519943 -0.00381770178929 0.0796869843901} Pt23 1.0 23 1
78 {} {-0.00503862410712 0.24536437582 0.0799069310639} Pt24 1.0 24 1
78 {} {0.494518029954 0.495765107323 0.0796626850548} Pt25 1.0 25 1
78 {} {0.244275067257 0.74578615115 0.0797493537453} Pt26 1.0 26 1
78 {} {0.244465248889 0.49560299633 0.0794456638513} Pt27 1.0 27 1
78 {} {-0.00539674938116 0.745533255736 0.0798292346879} Pt28 1.0 28 1
78 {} {0.744957190292 0.245218210311 0.0799409661934} Pt29 1.0 29 1
78 {} {0.744402301654 -0.00434021255843 0.0801096848577} Pt30 1.0 30 1
78 {} {0.494568089678 0.245597952625 0.0799132949157} Pt31 1.0 31 1
78 {} {-0.00504387938521 -0.00507253130441 0.0804485998947} Pt32 1.0 32 1
78 {} {0.32838957967 0.32812899331 0.157323020099} Pt33 1.0 33 1
78 {} {0.0778581330624 0.578145500471 0.156779397628} Pt34 1.0 34 1
78 {} {0.0777235644722 0.328129628717 0.157295125979} Pt35 1.0 35 1
78 {} {0.82786354457 0.577972210466 0.15723050485} Pt36 1.0 36 1
78 {} {0.578127049444 0.0786489597505 0.157858560862} Pt37 1.0 37 1
78 {} {0.577962290157 0.828544011649 0.157669829255} Pt38 1.0 38 1
78 {} {0.327803376812 0.0788281810369 0.157671695301} Pt39 1.0 39 1
78 {} {0.827703934056 0.829057988764 0.157571529083} Pt40 1.0 40 1
78 {} {0.578479268803 0.578235991391 0.157260584476} Pt41 1.0 41 1
78 {} {0.579152306536 0.328078974473 0.157384110656} Pt42 1.0 42 1
78 {} {0.328036362684 0.578446564752 0.157017154695} Pt43 1.0 43 1
78 {} {0.828506721556 0.327621605277 0.15769486808} Pt44 1.0 44 1
78 {} {0.327425644454 0.82972016308 0.157188060532} Pt45 1.0 45 1
78 {} {0.0779159578704 0.0783282648623 0.157869358151} Pt46 1.0 46 1
78 {} {0.0785580405668 0.827492407015 0.15826119929} Pt47 1.0 47 1
78 {} {0.828409212943 0.0781314195746 0.158043565679} Pt48 1.0 48 1
78 {} {0.413006647933 0.409713897413 0.235710310797} Pt49 1.0 49 1
78 {} {0.411703666592 0.160626087407 0.236924372915} Pt50 1.0 50 1
78 {} {0.160584033792 0.409403901455 0.235234199324} Pt51 1.0 51 1
78 {} {0.661767166736 0.160974505179 0.237156279167} Pt52 1.0 52 1
78 {} {0.161615358911 0.660196877765 0.236290764602} Pt53 1.0 53 1
78 {} {0.910890855179 0.911485005878 0.237272972496} Pt54 1.0 54 1
78 {} {0.909334548639 0.661940854936 0.235471141333} Pt55 1.0 55 1
78 {} {0.661045931266 0.911624738325 0.237016133465} Pt56 1.0 56 1
78 {} {0.161210598437 0.160599274265 0.236923405302} Pt57 1.0 57 1
78 {} {0.910705296318 0.411077819846 0.236688730348} Pt58 1.0 58 1
78 {} {0.911293687011 0.161095665774 0.237249318605} Pt59 1.0 59 1
78 {} {0.661929494589 0.411072691056 0.236969229968} Pt60 1.0 60 1
78 {} {0.411322680633 0.91162674805 0.236798558297} Pt61 1.0 61 1
78 {} {0.412197786011 0.662128262223 0.235623648475} Pt62 1.0 62 1
78 {} {0.161645910885 0.911651195956 0.237020768763} Pt63 1.0 63 1
78 {} {0.661318431756 0.661555670063 0.236727029419} Pt64 1.0 64 1
1 {} {0.57816763135 0.361075307356 0.331229473365} H1 1.0 65 1
1 {} {0.462786426766 0.550828270132 0.304877410528} H2 1.0 66 1
1 {} {0.243650195483 0.508507912995 0.331008297144} H3 1.0 67 1
1 {} {0.103268877318 0.645873550606 0.330325522781} H4 1.0 68 1
8 {} {0.414309127684 0.563665328603 0.335266080809} O1 1.0 69 1
8 {} {0.15158968943 0.554026502639 0.316275971159} O2 1.0 70 1
8 {} {0.603709540929 0.340147589235 0.364023798432} O3 1.0 71 1
8 {} {0.339201302023 0.464045181416 0.393185930901} O4 1.0 72 1
16 {} {0.460819784781 0.480366866437 0.384729203448} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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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