#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 {} {0.660725579048 0.663016246005 0.000713239090244} Pt1 1.0 1 1
78 {} {0.410958433281 0.913065457739 0.000576503224885} Pt2 1.0 2 1
78 {} {0.410912940024 0.663111090236 0.000770115659952} Pt3 1.0 3 1
78 {} {0.160743169169 0.913077298858 0.00101070630425} Pt4 1.0 4 1
78 {} {0.910670509421 0.412902625166 0.000735958760145} Pt5 1.0 5 1
78 {} {0.911048872501 0.162708626883 0.00108086016425} Pt6 1.0 6 1
78 {} {0.660967864261 0.41291900967 0.000848489555429} Pt7 1.0 7 1
78 {} {0.160912474859 0.162959087978 0.000672130094096} Pt8 1.0 8 1
78 {} {0.910798331482 0.913030709933 0.0011701485908} Pt9 1.0 9 1
78 {} {0.910498648401 0.663201538947 0.000614212830312} Pt10 1.0 10 1
78 {} {0.660680342888 0.913003428873 0.0008189019301} Pt11 1.0 11 1
78 {} {0.160770164409 0.663090678777 0.000648623877093} Pt12 1.0 12 1
78 {} {0.660950491195 0.162747129967 0.000950586334007} Pt13 1.0 13 1
78 {} {0.41109509888 0.412824810494 0.000768082087843} Pt14 1.0 14 1
78 {} {0.411000541189 0.162795670109 0.000868667667428} Pt15 1.0 15 1
78 {} {0.160879469373 0.412854433476 0.000554757282739} Pt16 1.0 16 1
78 {} {0.74431043599 0.745791530099 0.0797888629572} Pt17 1.0 17 1
78 {} {0.744606209995 0.495428303125 0.0798399833657} Pt18 1.0 18 1
78 {} {0.494360546442 0.746119936198 0.0797137272644} Pt19 1.0 19 1
78 {} {-0.00567017605627 0.495709113561 0.0793951425599} Pt20 1.0 20 1
78 {} {0.494502328039 -0.00430372424466 0.0799926729358} Pt21 1.0 21 1
78 {} {0.244621116844 0.245756675179 0.0797314187354} Pt22 1.0 22 1
78 {} {0.244561276546 -0.00386411799161 0.0797110165519} Pt23 1.0 23 1
78 {} {-0.0050844096964 0.245302306703 0.0799018709769} Pt24 1.0 24 1
78 {} {0.494522616915 0.495739954989 0.0796936062044} Pt25 1.0 25 1
78 {} {0.244250880598 0.745754083887 0.079783563698} Pt26 1.0 26 1
78 {} {0.244463796496 0.495553462312 0.0794546220791} Pt27 1.0 27 1
78 {} {-0.00542719601823 0.745527939039 0.0798537004791} Pt28 1.0 28 1
78 {} {0.744949847449 0.245179447815 0.0799635051552} Pt29 1.0 29 1
78 {} {0.744367546907 -0.00435497262144 0.0801261280888} Pt30 1.0 30 1
78 {} {0.494572168609 0.245577357925 0.0799307211811} Pt31 1.0 31 1
78 {} {-0.00505837668306 -0.00511438300079 0.0804767131897} Pt32 1.0 32 1
78 {} {0.328416386715 0.32804992792 0.157338103154} Pt33 1.0 33 1
78 {} {0.0778236558824 0.578065123495 0.156770782824} Pt34 1.0 34 1
78 {} {0.0776380317112 0.328049866004 0.157260241987} Pt35 1.0 35 1
78 {} {0.827832245304 0.577938572264 0.157246943411} Pt36 1.0 36 1
78 {} {0.578131320953 0.0786011594996 0.157879026991} Pt37 1.0 37 1
78 {} {0.577944649255 0.828509396004 0.157696408346} Pt38 1.0 38 1
78 {} {0.327775636476 0.0788122800707 0.157685468068} Pt39 1.0 39 1
78 {} {0.827680418891 0.829055982002 0.157586455115} Pt40 1.0 40 1
78 {} {0.578529974776 0.578170641176 0.157277448328} Pt41 1.0 41 1
78 {} {0.579215782712 0.32800598887 0.157403380633} Pt42 1.0 42 1
78 {} {0.327999124566 0.578384318163 0.157011068716} Pt43 1.0 43 1
78 {} {0.828556839881 0.327507043986 0.157717627285} Pt44 1.0 44 1
78 {} {0.327338882969 0.829809901052 0.157187054505} Pt45 1.0 45 1
78 {} {0.0778860741542 0.0782716983596 0.157900849712} Pt46 1.0 46 1
78 {} {0.0785550331684 0.827438622495 0.15831362189} Pt47 1.0 47 1
78 {} {0.828437122033 0.0780600873793 0.158074488365} Pt48 1.0 48 1
78 {} {0.413012549292 0.409570745043 0.235704020595} Pt49 1.0 49 1
78 {} {0.41168653395 0.160467188395 0.23694510212} Pt50 1.0 50 1
78 {} {0.160470608116 0.409293461535 0.235197874347} Pt51 1.0 51 1
78 {} {0.66181733359 0.160840484737 0.237189935494} Pt52 1.0 52 1
78 {} {0.161625544282 0.660127720023 0.236323388781} Pt53 1.0 53 1
78 {} {0.910881018351 0.911407499158 0.237310636964} Pt54 1.0 54 1
78 {} {0.909346496137 0.661848609351 0.235466531148} Pt55 1.0 55 1
78 {} {0.661063073301 0.911536135538 0.237043352874} Pt56 1.0 56 1
78 {} {0.161169819671 0.160538667119 0.236937216558} Pt57 1.0 57 1
78 {} {0.910711995551 0.411014493328 0.236714279242} Pt58 1.0 58 1
78 {} {0.911333693052 0.160993828618 0.237304446563} Pt59 1.0 59 1
78 {} {0.662067151182 0.410977066523 0.236974829626} Pt60 1.0 60 1
78 {} {0.411315170695 0.911636839984 0.236845867149} Pt61 1.0 61 1
78 {} {0.412115740693 0.662357089591 0.235473279848} Pt62 1.0 62 1
78 {} {0.161578477246 0.911661931353 0.237090995535} Pt63 1.0 63 1
78 {} {0.661309932016 0.661530103676 0.236781896872} Pt64 1.0 64 1
1 {} {0.577254434127 0.361981946709 0.331227846812} H1 1.0 65 1
1 {} {0.460830464286 0.550821128677 0.303685917615} H2 1.0 66 1
1 {} {0.244111884649 0.507674390047 0.330996475315} H3 1.0 67 1
1 {} {0.103307217025 0.646833764529 0.330416384881} H4 1.0 68 1
8 {} {0.419235879085 0.562445682124 0.336464119188} O1 1.0 69 1
8 {} {0.151626876996 0.555011533229 0.31612240344} O2 1.0 70 1
8 {} {0.604909018104 0.341604026755 0.363069817304} O3 1.0 71 1
8 {} {0.33621411696 0.465901809806 0.392013707804} O4 1.0 72 1
16 {} {0.460946385278 0.478401919939 0.385972861401} 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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