#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 {} {0.660832205742 0.662975006937 0.000671667031578} Pt1 1.0 1 1
78 {} {0.411045334446 0.913049650724 0.00058611873515} Pt2 1.0 2 1
78 {} {0.410978023256 0.663077745937 0.00063817244583} Pt3 1.0 3 1
78 {} {0.160814911268 0.913075377147 0.000914494539774} Pt4 1.0 4 1
78 {} {0.910824556281 0.412892396806 0.000712323319952} Pt5 1.0 5 1
78 {} {0.911129195477 0.162729227957 0.001056648293} Pt6 1.0 6 1
78 {} {0.661036960548 0.412887266952 0.000745976447015} Pt7 1.0 7 1
78 {} {0.160961150457 0.163027083842 0.000651076143757} Pt8 1.0 8 1
78 {} {0.910906883278 0.913012748055 0.00111485168669} Pt9 1.0 9 1
78 {} {0.91063759478 0.663150124661 0.000579866559334} Pt10 1.0 10 1
78 {} {0.660793445972 0.912995934801 0.00083319386639} Pt11 1.0 11 1
78 {} {0.160885643578 0.663033007621 0.00055113903567} Pt12 1.0 12 1
78 {} {0.661006840697 0.162774625406 0.000912320103837} Pt13 1.0 13 1
78 {} {0.411118031952 0.412844562432 0.000699291856449} Pt14 1.0 14 1
78 {} {0.411069435769 0.162788467935 0.000834434648816} Pt15 1.0 15 1
78 {} {0.160960391123 0.412873643312 0.000507184116006} Pt16 1.0 16 1
78 {} {0.744428495827 0.74576734098 0.0797386404975} Pt17 1.0 17 1
78 {} {0.744664297424 0.495453327409 0.0797452640686} Pt18 1.0 18 1
78 {} {0.494361281668 0.746135938333 0.0796408655431} Pt19 1.0 19 1
78 {} {-0.0054864542819 0.495736800198 0.079413572465} Pt20 1.0 20 1
78 {} {0.49453911249 -0.00425381589022 0.079963039973} Pt21 1.0 21 1
78 {} {0.244625359697 0.245831916248 0.0796812887736} Pt22 1.0 22 1
78 {} {0.244555644849 -0.00383253190834 0.0796636251507} Pt23 1.0 23 1
78 {} {-0.00498145715914 0.245489106215 0.0799023271057} Pt24 1.0 24 1
78 {} {0.494472541274 0.495834580495 0.079615861858} Pt25 1.0 25 1
78 {} {0.24436060465 0.745807503029 0.0797022956948} Pt26 1.0 26 1
78 {} {0.244487578665 0.495701262669 0.0794086296901} Pt27 1.0 27 1
78 {} {-0.00532810868496 0.745560549953 0.0797814748357} Pt28 1.0 28 1
78 {} {0.744952751122 0.24532931557 0.0799087652924} Pt29 1.0 29 1
78 {} {0.744483887978 -0.0043197726299 0.0800787788943} Pt30 1.0 30 1
78 {} {0.494557007779 0.245644775568 0.0798523170471} Pt31 1.0 31 1
78 {} {-0.0049990979746 -0.00500183737455 0.0803868701852} Pt32 1.0 32 1
78 {} {0.328379130236 0.328253609136 0.157248566447} Pt33 1.0 33 1
78 {} {0.0779116330053 0.578294713939 0.156803123363} Pt34 1.0 34 1
78 {} {0.0777826108901 0.328254534385 0.157327116044} Pt35 1.0 35 1
78 {} {0.827889996421 0.578038926927 0.157178427079} Pt36 1.0 36 1
78 {} {0.578128471676 0.0787517531448 0.157804592541} Pt37 1.0 37 1
78 {} {0.578021876045 0.828595877801 0.157602037896} Pt38 1.0 38 1
78 {} {0.327856662525 0.0788078348749 0.157633879122} Pt39 1.0 39 1
78 {} {0.827737070844 0.829084235506 0.157536305492} Pt40 1.0 40 1
78 {} {0.578310374574 0.578338593023 0.157279179423} Pt41 1.0 41 1
78 {} {0.579010726349 0.328231318654 0.157354214365} Pt42 1.0 42 1
78 {} {0.328083512329 0.578529951163 0.157056890641} Pt43 1.0 43 1
78 {} {0.828321339212 0.327898407536 0.157666401989} Pt44 1.0 44 1
78 {} {0.327682971883 0.8293724529 0.157239351611} Pt45 1.0 45 1
78 {} {0.0779501348653 0.0784077958146 0.157792672929} Pt46 1.0 46 1
78 {} {0.0785730405386 0.827557128914 0.158188375313} Pt47 1.0 47 1
78 {} {0.828363983779 0.0782665467806 0.157972828271} Pt48 1.0 48 1
78 {} {0.413003167848 0.409763882633 0.23567305124} Pt49 1.0 49 1
78 {} {0.411770192673 0.160855337822 0.236839338822} Pt50 1.0 50 1
78 {} {0.160860085576 0.409515300126 0.235236895773} Pt51 1.0 51 1
78 {} {0.661693510632 0.161202660647 0.237087593645} Pt52 1.0 52 1
78 {} {0.161639318478 0.660283495513 0.236227394375} Pt53 1.0 53 1
78 {} {0.910905549395 0.911620891874 0.237169895034} Pt54 1.0 54 1
78 {} {0.909293155971 0.6620603938 0.235443042304} Pt55 1.0 55 1
78 {} {0.660961271752 0.911827072529 0.236926460138} Pt56 1.0 56 1
78 {} {0.161293846343 0.160666893946 0.236843530841} Pt57 1.0 57 1
78 {} {0.910636785967 0.411185262375 0.236602601968} Pt58 1.0 58 1
78 {} {0.911185303416 0.161320578865 0.237094229132} Pt59 1.0 59 1
78 {} {0.661588890002 0.411273404148 0.237112254299} Pt60 1.0 60 1
78 {} {0.411367036945 0.911518689971 0.23668993547} Pt61 1.0 61 1
78 {} {0.412235652388 0.662138514544 0.235597667379} Pt62 1.0 62 1
78 {} {0.161801804991 0.91149231096 0.236876196111} Pt63 1.0 63 1
78 {} {0.661244092216 0.661528993602 0.236624104609} Pt64 1.0 64 1
1 {} {0.584234021489 0.353230746375 0.330943165476} H1 1.0 65 1
1 {} {0.468730493623 0.551487397402 0.306896711745} H2 1.0 66 1
1 {} {0.243418846001 0.509515710926 0.331241328019} H3 1.0 67 1
1 {} {0.101420863963 0.645398536543 0.330454006149} H4 1.0 68 1
8 {} {0.40330484211 0.565169336996 0.333210307413} O1 1.0 69 1
8 {} {0.151192736484 0.553110876091 0.316617625241} O2 1.0 70 1
8 {} {0.594273369813 0.343724234146 0.364835743139} O3 1.0 71 1
8 {} {0.348400762156 0.457862907047 0.394907176841} O4 1.0 72 1
16 {} {0.461010939813 0.485810984418 0.384454803137} 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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@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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