#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 {} {0.660859688905 0.663099573575 0.000663478249544} Pt1 1.0 1 1
78 {} {0.411082166881 0.913059799713 0.000498449406381} Pt2 1.0 2 1
78 {} {0.41104912509 0.66314553409 0.000634006923534} Pt3 1.0 3 1
78 {} {0.160832376603 0.913152611913 0.000814146118225} Pt4 1.0 4 1
78 {} {0.910880410504 0.412942699941 0.000712393621194} Pt5 1.0 5 1
78 {} {0.911222444371 0.162753055781 0.00101421245008} Pt6 1.0 6 1
78 {} {0.661136874638 0.41292047924 0.000742935520168} Pt7 1.0 7 1
78 {} {0.161124442417 0.163084141483 0.000774558661184} Pt8 1.0 8 1
78 {} {0.910867668735 0.913056164226 0.000953890134926} Pt9 1.0 9 1
78 {} {0.910606326078 0.663197578887 0.000540925840345} Pt10 1.0 10 1
78 {} {0.660874725525 0.912950876418 0.000724416862763} Pt11 1.0 11 1
78 {} {0.160821113543 0.663129120923 0.000492469602384} Pt12 1.0 12 1
78 {} {0.661116568454 0.162674513736 0.00088307855716} Pt13 1.0 13 1
78 {} {0.411220041621 0.4127916294 0.000633184533121} Pt14 1.0 14 1
78 {} {0.411090410119 0.162846256041 0.00092939061268} Pt15 1.0 15 1
78 {} {0.161035050344 0.412825215804 0.000633801222843} Pt16 1.0 16 1
78 {} {0.744475670324 0.745916228979 0.0797705417647} Pt17 1.0 17 1
78 {} {0.744892791767 0.495626990556 0.0797077804712} Pt18 1.0 18 1
78 {} {0.494605962336 0.746229265355 0.0796101212847} Pt19 1.0 19 1
78 {} {-0.00545943204657 0.495866260322 0.0794607362502} Pt20 1.0 20 1
78 {} {0.494725338504 -0.00419424931605 0.079935650206} Pt21 1.0 21 1
78 {} {0.245025257393 0.246213056619 0.0800337869149} Pt22 1.0 22 1
78 {} {0.244690174492 -0.00353179981933 0.0796114762757} Pt23 1.0 23 1
78 {} {-0.00478110784045 0.24576451705 0.0799391438475} Pt24 1.0 24 1
78 {} {0.494799056229 0.495776804078 0.0794567202836} Pt25 1.0 25 1
78 {} {0.244381320548 0.745994220194 0.0794593382371} Pt26 1.0 26 1
78 {} {0.244691014601 0.495688422324 0.0793644569219} Pt27 1.0 27 1
78 {} {-0.00546145541816 0.745749139251 0.0796217484975} Pt28 1.0 28 1
78 {} {0.74499342094 0.24544981479 0.079832185492} Pt29 1.0 29 1
78 {} {0.744437832604 -0.00416206647252 0.0800321272347} Pt30 1.0 30 1
78 {} {0.494656110624 0.245838475378 0.0799224316961} Pt31 1.0 31 1
78 {} {-0.00516194600543 -0.00446416341043 0.0802079516868} Pt32 1.0 32 1
78 {} {0.32853933965 0.328784156792 0.157656394729} Pt33 1.0 33 1
78 {} {0.0778546360295 0.578569458109 0.156716357561} Pt34 1.0 34 1
78 {} {0.0782484338747 0.328608539457 0.157617668905} Pt35 1.0 35 1
78 {} {0.828059369877 0.578291455669 0.157297412891} Pt36 1.0 36 1
78 {} {0.578071754456 0.0788548861524 0.157888035813} Pt37 1.0 37 1
78 {} {0.578022422973 0.82893915353 0.157676782423} Pt38 1.0 38 1
78 {} {0.327951189135 0.079280079634 0.157773754745} Pt39 1.0 39 1
78 {} {0.827794238674 0.829475078588 0.157480986303} Pt40 1.0 40 1
78 {} {0.578908468201 0.578625469047 0.157003903973} Pt41 1.0 41 1
78 {} {0.579297678727 0.328284302199 0.157158636929} Pt42 1.0 42 1
78 {} {0.32831331192 0.57907922368 0.156535809769} Pt43 1.0 43 1
78 {} {0.829386447765 0.327594233286 0.157463112198} Pt44 1.0 44 1
78 {} {0.32706523572 0.830879169791 0.156851498911} Pt45 1.0 45 1
78 {} {0.078094074938 0.0790424528784 0.157868369737} Pt46 1.0 46 1
78 {} {0.0780744957868 0.82897425686 0.157640365639} Pt47 1.0 47 1
78 {} {0.828456861366 0.0786217726186 0.157940333645} Pt48 1.0 48 1
78 {} {0.412011139724 0.411051278982 0.235259040113} Pt49 1.0 49 1
78 {} {0.411650994521 0.160867285606 0.237113768326} Pt50 1.0 50 1
78 {} {0.159662483864 0.411613884728 0.235924803968} Pt51 1.0 51 1
78 {} {0.661966046797 0.161337786508 0.23694910949} Pt52 1.0 52 1
78 {} {0.161118764375 0.662738748775 0.235096493161} Pt53 1.0 53 1
78 {} {0.911043554977 0.912089755101 0.237164110099} Pt54 1.0 54 1
78 {} {0.909567187732 0.66279466848 0.235554947591} Pt55 1.0 55 1
78 {} {0.661253065728 0.912068203313 0.23706561144} Pt56 1.0 56 1
78 {} {0.161278314591 0.16137162956 0.237117848246} Pt57 1.0 57 1
78 {} {0.911057064939 0.411698441344 0.236791072302} Pt58 1.0 58 1
78 {} {0.911647331827 0.161494498717 0.237252632081} Pt59 1.0 59 1
78 {} {0.663418572345 0.411510241628 0.235908756315} Pt60 1.0 60 1
78 {} {0.4113559496 0.912649992232 0.236869759619} Pt61 1.0 61 1
78 {} {0.41195467613 0.66483159211 0.23450973199} Pt62 1.0 62 1
78 {} {0.161464000242 0.912594778651 0.236935829685} Pt63 1.0 63 1
78 {} {0.661578620648 0.662257118186 0.236797145517} Pt64 1.0 64 1
1 {} {0.539442070865 0.403733071157 0.321903316701} H1 1.0 65 1
1 {} {0.452043319767 0.5601750093 0.301797277545} H2 1.0 66 1
1 {} {0.248941135821 0.503952332744 0.327854809744} H3 1.0 67 1
1 {} {0.104320000428 0.638457488163 0.326866056528} H4 1.0 68 1
8 {} {0.448053865436 0.495941833775 0.320982555111} O1 1.0 69 1
8 {} {0.151813553839 0.540018936995 0.319961768873} O2 1.0 70 1
8 {} {0.601039820608 0.369732383472 0.377603328816} O3 1.0 71 1
8 {} {0.328929671808 0.502248454402 0.395030697767} O4 1.0 72 1
16 {} {0.476085531132 0.425796161725 0.405289960972} 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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