#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 {} {0.660811597245 0.662985454416 0.000682287133516} Pt1 1.0 1 1
78 {} {0.411034408499 0.913050885702 0.00058637969462} Pt2 1.0 2 1
78 {} {0.410963874473 0.66308490482 0.000664837418344} Pt3 1.0 3 1
78 {} {0.160795047342 0.913077758122 0.000932959187306} Pt4 1.0 4 1
78 {} {0.910795397624 0.412895153795 0.000718108352548} Pt5 1.0 5 1
78 {} {0.911114114214 0.162724320933 0.00106295871771} Pt6 1.0 6 1
78 {} {0.661023425616 0.412893087778 0.000767278393406} Pt7 1.0 7 1
78 {} {0.160944567845 0.163024093849 0.000660462130673} Pt8 1.0 8 1
78 {} {0.910882457794 0.913015441524 0.00112452310556} Pt9 1.0 9 1
78 {} {0.910607450942 0.663161444062 0.000586752111292} Pt10 1.0 10 1
78 {} {0.660769840932 0.912997078575 0.000830753611977} Pt11 1.0 11 1
78 {} {0.160860131785 0.663040874562 0.00056942202438} Pt12 1.0 12 1
78 {} {0.660993736172 0.162767843145 0.000920865951861} Pt13 1.0 13 1
78 {} {0.411108341236 0.412841345597 0.000714480653905} Pt14 1.0 14 1
78 {} {0.411054888298 0.162794881001 0.000847231553097} Pt15 1.0 15 1
78 {} {0.160945783275 0.412869027199 0.000520199777825} Pt16 1.0 16 1
78 {} {0.744407445901 0.745772495207 0.0797510699948} Pt17 1.0 17 1
78 {} {0.744666298852 0.495444097451 0.0797577451914} Pt18 1.0 18 1
78 {} {0.494359304703 0.746137569994 0.0796563770785} Pt19 1.0 19 1
78 {} {-0.00552264515966 0.495734155654 0.079413220074} Pt20 1.0 20 1
78 {} {0.494535120043 -0.00426591647687 0.0799728270314} Pt21 1.0 21 1
78 {} {0.24462942942 0.245818838716 0.0796950860217} Pt22 1.0 22 1
78 {} {0.244545810623 -0.0038099692808 0.0796639843673} Pt23 1.0 23 1
78 {} {-0.00499374961451 0.245457374107 0.0799065506791} Pt24 1.0 24 1
78 {} {0.49448868346 0.495811403754 0.0796266558845} Pt25 1.0 25 1
78 {} {0.244331944275 0.745807692926 0.079712112473} Pt26 1.0 26 1
78 {} {0.244478840122 0.495672032218 0.0794197625154} Pt27 1.0 27 1
78 {} {-0.0053503909243 0.745552334385 0.0797938544663} Pt28 1.0 28 1
78 {} {0.744957400172 0.245292816588 0.0799151992637} Pt29 1.0 29 1
78 {} {0.744460876002 -0.00432609450152 0.0800869688247} Pt30 1.0 30 1
78 {} {0.494559930873 0.245631043715 0.0798729176249} Pt31 1.0 31 1
78 {} {-0.00501487556097 -0.00501997710049 0.0804050343626} Pt32 1.0 32 1
78 {} {0.328378164441 0.328220572352 0.157275665032} Pt33 1.0 33 1
78 {} {0.0778987670805 0.578258046924 0.156799035021} Pt34 1.0 34 1
78 {} {0.0777774876436 0.328224027491 0.157324946915} Pt35 1.0 35 1
78 {} {0.827889758115 0.578018245214 0.157196121647} Pt36 1.0 36 1
78 {} {0.578126008045 0.078723488034 0.15782352519} Pt37 1.0 37 1
78 {} {0.578000170954 0.828584632051 0.157624183027} Pt38 1.0 38 1
78 {} {0.327843357764 0.0788196047016 0.157647465423} Pt39 1.0 39 1
78 {} {0.827730019253 0.829072832854 0.157548523387} Pt40 1.0 40 1
78 {} {0.578347602571 0.578324675632 0.157273863494} Pt41 1.0 41 1
78 {} {0.579046523946 0.328189191267 0.157363023348} Pt42 1.0 42 1
78 {} {0.328080307898 0.578516838559 0.157050076959} Pt43 1.0 43 1
78 {} {0.828385520054 0.327815170569 0.157673943444} Pt44 1.0 44 1
78 {} {0.327613936621 0.829466499592 0.157229366852} Pt45 1.0 45 1
78 {} {0.0779411367391 0.0783924167546 0.157816204973} Pt46 1.0 46 1
78 {} {0.0785710016052 0.827538144067 0.158208701143} Pt47 1.0 47 1
78 {} {0.828373825217 0.0782289520127 0.157995829895} Pt48 1.0 48 1
78 {} {0.413004749876 0.409776029307 0.235687354894} Pt49 1.0 49 1
78 {} {0.411748540995 0.160815121833 0.236867593138} Pt50 1.0 50 1
78 {} {0.160789344671 0.40949272177 0.235242168881} Pt51 1.0 51 1
78 {} {0.661706242515 0.161147128567 0.237104076191} Pt52 1.0 52 1
78 {} {0.16163604448 0.660263343457 0.236240413268} Pt53 1.0 53 1
78 {} {0.910904459708 0.911582851629 0.237201619216} Pt54 1.0 54 1
78 {} {0.909309527435 0.662034660466 0.235455138703} Pt55 1.0 55 1
78 {} {0.660988957937 0.911771344648 0.236955411393} Pt56 1.0 56 1
78 {} {0.161271037809 0.160655206236 0.236872143394} Pt57 1.0 57 1
78 {} {0.910659531041 0.411156316381 0.236629699642} Pt58 1.0 58 1
78 {} {0.911212744215 0.161259276191 0.237141868082} Pt59 1.0 59 1
78 {} {0.661688136781 0.411217493795 0.237047211072} Pt60 1.0 60 1
78 {} {0.411349833222 0.911542312049 0.236719375893} Pt61 1.0 61 1
78 {} {0.412232554266 0.66208456415 0.235634669826} Pt62 1.0 62 1
78 {} {0.161770405755 0.911536016665 0.236914713969} Pt63 1.0 63 1
78 {} {0.661266659319 0.661542364743 0.236649559903} Pt64 1.0 64 1
1 {} {0.582208737704 0.356015730352 0.3309889818} H1 1.0 65 1
1 {} {0.467334637396 0.550975735079 0.306150149266} H2 1.0 66 1
1 {} {0.243719904914 0.509134835029 0.331220505186} H3 1.0 67 1
1 {} {0.102057196515 0.645576240616 0.33041825026} H4 1.0 68 1
8 {} {0.405833031565 0.565171307028 0.333865050793} O1 1.0 69 1
8 {} {0.151126396892 0.553213215042 0.316411102385} O2 1.0 70 1
8 {} {0.596863144607 0.342520524153 0.364807831486} O3 1.0 71 1
8 {} {0.345945664703 0.459680865079 0.394348995706} O4 1.0 72 1
16 {} {0.461288569778 0.483827387727 0.38451817249} 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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