#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 {} {0.660850318016 0.663108024805 0.00066809947593} Pt1 1.0 1 1
78 {} {0.411073585852 0.913069996969 0.000492187626962} Pt2 1.0 2 1
78 {} {0.411052419254 0.663156513081 0.00065227167609} Pt3 1.0 3 1
78 {} {0.160833304372 0.913162021693 0.000820300576696} Pt4 1.0 4 1
78 {} {0.910866338332 0.412951815186 0.00072011537155} Pt5 1.0 5 1
78 {} {0.911224572116 0.162759815815 0.00101625363606} Pt6 1.0 6 1
78 {} {0.661136868699 0.412932144418 0.00075585515343} Pt7 1.0 7 1
78 {} {0.161137893256 0.163073708513 0.000771585939167} Pt8 1.0 8 1
78 {} {0.910857750457 0.913063789794 0.000952865457082} Pt9 1.0 9 1
78 {} {0.910600797195 0.663200385585 0.000544200712419} Pt10 1.0 10 1
78 {} {0.66086758564 0.912958513879 0.000719030252619} Pt11 1.0 11 1
78 {} {0.160813007259 0.663142946577 0.000498784462865} Pt12 1.0 12 1
78 {} {0.66111869656 0.16267243141 0.000884552831606} Pt13 1.0 13 1
78 {} {0.4112284391 0.412791708768 0.000640347326035} Pt14 1.0 14 1
78 {} {0.411087129241 0.162851690773 0.000932738761653} Pt15 1.0 15 1
78 {} {0.161033410598 0.412823197627 0.000649193746323} Pt16 1.0 16 1
78 {} {0.744467340327 0.745928147712 0.0797719218551} Pt17 1.0 17 1
78 {} {0.744896051482 0.495629964776 0.0797243904194} Pt18 1.0 18 1
78 {} {0.494611710838 0.74623531438 0.0796162240748} Pt19 1.0 19 1
78 {} {-0.00547281086733 0.495862336162 0.0794586123176} Pt20 1.0 20 1
78 {} {0.494729341802 -0.00419120114979 0.0799335434159} Pt21 1.0 21 1
78 {} {0.245039648641 0.246205274451 0.0800503936314} Pt22 1.0 22 1
78 {} {0.244700163084 -0.00352515653768 0.0796163921355} Pt23 1.0 23 1
78 {} {-0.0047585649508 0.245742872741 0.0799355351758} Pt24 1.0 24 1
78 {} {0.494824100595 0.495762290968 0.07946786726} Pt25 1.0 25 1
78 {} {0.244371453473 0.746000975756 0.0794550260424} Pt26 1.0 26 1
78 {} {0.244713482977 0.495662589045 0.0793658782104} Pt27 1.0 27 1
78 {} {-0.00547276265863 0.745760817459 0.079619574551} Pt28 1.0 28 1
78 {} {0.74501284112 0.245436046362 0.0798334704855} Pt29 1.0 29 1
78 {} {0.744424517013 -0.00415769688136 0.0800349372488} Pt30 1.0 30 1
78 {} {0.494653934019 0.245834906728 0.0799318360781} Pt31 1.0 31 1
78 {} {-0.00517120118224 -0.00444878248221 0.0802069903578} Pt32 1.0 32 1
78 {} {0.328562703154 0.328796158263 0.157686375904} Pt33 1.0 33 1
78 {} {0.0778449718403 0.578560218259 0.156715442819} Pt34 1.0 34 1
78 {} {0.0782230998027 0.328595662723 0.15761099851} Pt35 1.0 35 1
78 {} {0.828064306613 0.578284185546 0.157310144564} Pt36 1.0 36 1
78 {} {0.578066273536 0.0788420749243 0.157895778375} Pt37 1.0 37 1
78 {} {0.578030231504 0.828923905901 0.157692314728} Pt38 1.0 38 1
78 {} {0.327953737497 0.0792947028485 0.157785397571} Pt39 1.0 39 1
78 {} {0.827793297577 0.829495915751 0.157483644049} Pt40 1.0 40 1
78 {} {0.578928906971 0.578626365499 0.157020427646} Pt41 1.0 41 1
78 {} {0.579380832244 0.328247737428 0.15715323044} Pt42 1.0 42 1
78 {} {0.328292882121 0.579136198097 0.156533878793} Pt43 1.0 43 1
78 {} {0.829454841154 0.327542443204 0.157467878465} Pt44 1.0 44 1
78 {} {0.327044019749 0.830905554544 0.156858768328} Pt45 1.0 45 1
78 {} {0.0780922901041 0.0790595798521 0.157884830164} Pt46 1.0 46 1
78 {} {0.0780571072384 0.829010781001 0.157646034021} Pt47 1.0 47 1
78 {} {0.828485503997 0.0786114165619 0.157947734758} Pt48 1.0 48 1
78 {} {0.412046757876 0.410964238456 0.235203185649} Pt49 1.0 49 1
78 {} {0.411638979489 0.160813949142 0.237128288263} Pt50 1.0 50 1
78 {} {0.159558832237 0.411590172345 0.235930966869} Pt51 1.0 51 1
78 {} {0.661995895183 0.161279073026 0.236945960094} Pt52 1.0 52 1
78 {} {0.161115981852 0.662770251541 0.235104522719} Pt53 1.0 53 1
78 {} {0.911030325917 0.912104979837 0.237171305142} Pt54 1.0 54 1
78 {} {0.909578787712 0.662791324843 0.235554951231} Pt55 1.0 55 1
78 {} {0.661267934941 0.912048590878 0.237076940852} Pt56 1.0 56 1
78 {} {0.161267128053 0.161383499087 0.237136973081} Pt57 1.0 57 1
78 {} {0.911084013794 0.411690665436 0.236812795817} Pt58 1.0 58 1
78 {} {0.911680609832 0.16147350114 0.237277106727} Pt59 1.0 59 1
78 {} {0.66348329415 0.411529945256 0.235938857402} Pt60 1.0 60 1
78 {} {0.411360920109 0.912698756407 0.236894666421} Pt61 1.0 61 1
78 {} {0.411967435659 0.664960818379 0.234471806559} Pt62 1.0 62 1
78 {} {0.161439405418 0.912648086709 0.236958075314} Pt63 1.0 63 1
78 {} {0.661592528238 0.662278166347 0.236834183104} Pt64 1.0 64 1
1 {} {0.545290866918 0.396683711363 0.321878003514} H1 1.0 65 1
1 {} {0.452431441353 0.56525300522 0.300465956767} H2 1.0 66 1
1 {} {0.251315813749 0.502355663132 0.327939006058} H3 1.0 67 1
1 {} {0.103347690484 0.640285527979 0.326845116071} H4 1.0 68 1
8 {} {0.445520636558 0.493406244622 0.324431013042} O1 1.0 69 1
8 {} {0.150723794089 0.538920004937 0.319809574427} O2 1.0 70 1
8 {} {0.607170642581 0.370856585625 0.37501165458} O3 1.0 71 1
8 {} {0.320126353235 0.509227559359 0.394956706717} O4 1.0 72 1
16 {} {0.474501703307 0.422914808034 0.405569920611} 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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