#MD System 2.0

@Title neb1_max2_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 {} {0.660851983855 0.663113131829 0.000668601650387} Pt1 1.0 1 1
78 {} {0.411072909293 0.913075275714 0.000488349588931} Pt2 1.0 2 1
78 {} {0.4110580526 0.663162982106 0.000656049946442} Pt3 1.0 3 1
78 {} {0.160836257171 0.913169161563 0.000816843913636} Pt4 1.0 4 1
78 {} {0.910868628373 0.412956545172 0.000723234908701} Pt5 1.0 5 1
78 {} {0.911233128453 0.162763591369 0.00101574631519} Pt6 1.0 6 1
78 {} {0.66114283531 0.412936870821 0.000757909088849} Pt7 1.0 7 1
78 {} {0.161148736165 0.163073318958 0.000773120363899} Pt8 1.0 8 1
78 {} {0.910856961949 0.913067250945 0.00094594950998} Pt9 1.0 9 1
78 {} {0.910603465052 0.663200451617 0.000543584921359} Pt10 1.0 10 1
78 {} {0.660871782017 0.912960690819 0.0007148716655} Pt11 1.0 11 1
78 {} {0.160811631606 0.663149869167 0.000496774542657} Pt12 1.0 12 1
78 {} {0.661125530338 0.162668821363 0.00088327482142} Pt13 1.0 13 1
78 {} {0.411234800064 0.4127920658 0.000638653940141} Pt14 1.0 14 1
78 {} {0.411089846045 0.16285445668 0.000935568892759} Pt15 1.0 15 1
78 {} {0.161036800909 0.412823404416 0.000657957181998} Pt16 1.0 16 1
78 {} {0.744470903196 0.745935173162 0.0797701284789} Pt17 1.0 17 1
78 {} {0.744908233998 0.49563648004 0.0797250222524} Pt18 1.0 18 1
78 {} {0.494623306587 0.746238239799 0.0796147358168} Pt19 1.0 19 1
78 {} {-0.00547299226898 0.495865296191 0.0794587040945} Pt20 1.0 20 1
78 {} {0.49473852409 -0.004185472827 0.0799295716413} Pt21 1.0 21 1
78 {} {0.245055126729 0.246211062074 0.0800641234851} Pt22 1.0 22 1
78 {} {0.244705696175 -0.00350866144261 0.0796121257252} Pt23 1.0 23 1
78 {} {-0.00474007180485 0.245748770686 0.0799356147456} Pt24 1.0 24 1
78 {} {0.494844214311 0.495752583339 0.07946569011} Pt25 1.0 25 1
78 {} {0.244372205551 0.746008614077 0.0794419958315} Pt26 1.0 26 1
78 {} {0.244732814612 0.49565716683 0.0793608928819} Pt27 1.0 27 1
78 {} {-0.00547857294388 0.745771180875 0.0796104564852} Pt28 1.0 28 1
78 {} {0.745019848006 0.245440047891 0.0798287570991} Pt29 1.0 29 1
78 {} {0.744421875076 -0.00415127779834 0.080032767315} Pt30 1.0 30 1
78 {} {0.494657840826 0.245844935636 0.0799347309669} Pt31 1.0 31 1
78 {} {-0.00517990484413 -0.00441998994808 0.0801972059399} Pt32 1.0 32 1
78 {} {0.328589552571 0.328835000715 0.157721409999} Pt33 1.0 33 1
78 {} {0.0778362440447 0.578572979845 0.156714870584} Pt34 1.0 34 1
78 {} {0.0782279190667 0.328606549618 0.157619538715} Pt35 1.0 35 1
78 {} {0.828078372299 0.578288335834 0.157317285437} Pt36 1.0 36 1
78 {} {0.578062481762 0.078844086777 0.15790048272} Pt37 1.0 37 1
78 {} {0.578035728708 0.828927911313 0.157698477779} Pt38 1.0 38 1
78 {} {0.327960406223 0.0793118675269 0.157792500123} Pt39 1.0 39 1
78 {} {0.827796761842 0.829517516625 0.157482089008} Pt40 1.0 40 1
78 {} {0.578940797519 0.578641062958 0.157023367985} Pt41 1.0 41 1
78 {} {0.579420242017 0.328233427926 0.157142048039} Pt42 1.0 42 1
78 {} {0.328290803246 0.579186849896 0.156517985283} Pt43 1.0 43 1
78 {} {0.829508497041 0.327522086685 0.157463909976} Pt44 1.0 44 1
78 {} {0.327027854567 0.830942888836 0.156853765438} Pt45 1.0 45 1
78 {} {0.0780962545985 0.0790925155181 0.157891041963} Pt46 1.0 46 1
78 {} {0.0780385803532 0.829071395262 0.157628221452} Pt47 1.0 47 1
78 {} {0.828494458496 0.0786278642732 0.157948448339} Pt48 1.0 48 1
78 {} {0.412025764088 0.410946848251 0.2351581057} Pt49 1.0 49 1
78 {} {0.411633953967 0.160803783775 0.237136284758} Pt50 1.0 50 1
78 {} {0.159488051625 0.41163025752 0.235947466462} Pt51 1.0 51 1
78 {} {0.662021891326 0.161247807373 0.236925353614} Pt52 1.0 52 1
78 {} {0.161080069849 0.662867712929 0.235079632237} Pt53 1.0 53 1
78 {} {0.911024249774 0.912135749008 0.237168596049} Pt54 1.0 54 1
78 {} {0.909585024969 0.662819905461 0.235555522146} Pt55 1.0 55 1
78 {} {0.661278910808 0.912060060641 0.237080880413} Pt56 1.0 56 1
78 {} {0.161267823403 0.161414610545 0.237148755978} Pt57 1.0 57 1
78 {} {0.911100661396 0.411706681966 0.236823191295} Pt58 1.0 58 1
78 {} {0.911697081814 0.161484191878 0.237283262141} Pt59 1.0 59 1
78 {} {0.663603939143 0.411556530825 0.235889963819} Pt60 1.0 60 1
78 {} {0.411364959206 0.912738546306 0.236903816002} Pt61 1.0 61 1
78 {} {0.411969883519 0.665126402645 0.234421724813} Pt62 1.0 62 1
78 {} {0.161432314316 0.91269529332 0.236960296535} Pt63 1.0 63 1
78 {} {0.661602840525 0.662302220916 0.23684789484} Pt64 1.0 64 1
1 {} {0.548534172274 0.393183357502 0.321818535309} H1 1.0 65 1
1 {} {0.452293494872 0.565784258722 0.300476365918} H2 1.0 66 1
1 {} {0.251223226984 0.50192329677 0.327807911269} H3 1.0 67 1
1 {} {0.103339045522 0.639769051924 0.32666798164} H4 1.0 68 1
8 {} {0.443452642125 0.494117738182 0.325087704782} O1 1.0 69 1
8 {} {0.151111713492 0.538759924022 0.320013473264} O2 1.0 70 1
8 {} {0.605012660163 0.373103118432 0.37530792122} O3 1.0 71 1
8 {} {0.319316384559 0.510779134018 0.395292084542} O4 1.0 72 1
16 {} {0.475776028824 0.421528574548 0.404564210818} 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} {5.54344924076 9.60153643782 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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@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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