#MD System 2.0

@Title neb2_max1_image04

@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 {} {0.666433752736 0.666634023399 -0.00047478932553} Pt1 1.0 1 1
78 {} {0.416536613203 0.916529210732 -0.000482732792134} Pt2 1.0 2 1
78 {} {0.416530207376 0.666638523948 -0.0004793262999} Pt3 1.0 3 1
78 {} {0.16648066965 0.916617779388 -0.000576475883005} Pt4 1.0 4 1
78 {} {0.91648067457 0.416547132658 -0.000421433712899} Pt5 1.0 5 1
78 {} {0.916403832911 0.166551189858 -0.000557190573267} Pt6 1.0 6 1
78 {} {0.666528828968 0.41654076939 -0.000562572458702} Pt7 1.0 7 1
78 {} {0.166456358831 0.166592352194 -0.000429922078519} Pt8 1.0 8 1
78 {} {0.916406376553 0.916745118371 -0.00055102647557} Pt9 1.0 9 1
78 {} {0.91642538012 0.666675265766 -0.000442247780905} Pt10 1.0 10 1
78 {} {0.666503748507 0.916609174555 -0.000551250078312} Pt11 1.0 11 1
78 {} {0.166475143375 0.666669787803 -0.00045731151143} Pt12 1.0 12 1
78 {} {0.666656431937 0.166522203469 -0.00055933450487} Pt13 1.0 13 1
78 {} {0.416581727289 0.416562476216 -0.000454830927741} Pt14 1.0 14 1
78 {} {0.416582653467 0.166524964839 -0.000435306481351} Pt15 1.0 15 1
78 {} {0.16648297936 0.416580700668 -0.000480726066535} Pt16 1.0 16 1
78 {} {0.749934285958 0.749695339136 0.0782998257937} Pt17 1.0 17 1
78 {} {0.749954748282 0.499936727113 0.0782799314469} Pt18 1.0 18 1
78 {} {0.499921415524 0.749826318603 0.0784170850461} Pt19 1.0 19 1
78 {} {0.000323615682139 0.499577138079 0.0786241944148} Pt20 1.0 20 1
78 {} {0.499770210216 -0.000161296977668 0.0782909543799} Pt21 1.0 21 1
78 {} {0.249566633247 0.250226905133 0.0785820151329} Pt22 1.0 22 1
78 {} {0.249994148172 -8.49057452318e-05 0.0782535032405} Pt23 1.0 23 1
78 {} {0.000300996155485 0.25022843607 0.0784719194722} Pt24 1.0 24 1
78 {} {0.499875276088 0.499979269174 0.0782339800546} Pt25 1.0 25 1
78 {} {0.249953994098 0.749894018709 0.0782536651169} Pt26 1.0 26 1
78 {} {0.249656815541 0.499662882906 0.0784793749544} Pt27 1.0 27 1
78 {} {0.000127868755476 0.749338559706 0.0783353534028} Pt28 1.0 28 1
78 {} {0.750119562636 0.249714978056 0.0782728307539} Pt29 1.0 29 1
78 {} {0.749910087109 -1.80070138649e-05 0.0782664595571} Pt30 1.0 30 1
78 {} {0.499358635966 0.250059217181 0.0783312167813} Pt31 1.0 31 1
78 {} {-0.000170629352058 3.28795525327e-05 0.0782227209371} Pt32 1.0 32 1
78 {} {0.332412040601 0.333000981269 0.156262392183} Pt33 1.0 33 1
78 {} {0.083995000367 0.582053201674 0.156465642364} Pt34 1.0 34 1
78 {} {0.0843037678094 0.333424963926 0.156845091933} Pt35 1.0 35 1
78 {} {0.833447370106 0.582798069358 0.155894329426} Pt36 1.0 36 1
78 {} {0.583888075265 0.0829104319627 0.155645931002} Pt37 1.0 37 1
78 {} {0.583862674213 0.832758758647 0.155772045625} Pt38 1.0 38 1
78 {} {0.333751309842 0.0823357879131 0.155819493684} Pt39 1.0 39 1
78 {} {0.833854918543 0.832861712528 0.155596201246} Pt40 1.0 40 1
78 {} {0.583773479387 0.582373260936 0.1558747639} Pt41 1.0 41 1
78 {} {0.58434703251 0.332064207956 0.155406348102} Pt42 1.0 42 1
78 {} {0.333633126444 0.583176322142 0.155625643203} Pt43 1.0 43 1
78 {} {0.834022179753 0.332466910865 0.155654709823} Pt44 1.0 44 1
78 {} {0.333435897231 0.832751012932 0.155808188381} Pt45 1.0 45 1
78 {} {0.0833111845984 0.0830012787621 0.155621855625} Pt46 1.0 46 1
78 {} {0.0830709745961 0.833170072616 0.155500055244} Pt47 1.0 47 1
78 {} {0.833697453574 0.0827187332767 0.155971806835} Pt48 1.0 48 1
78 {} {0.419677355267 0.415126151639 0.233332626276} Pt49 1.0 49 1
78 {} {0.419325770607 0.163123940267 0.234600024125} Pt50 1.0 50 1
78 {} {0.167560623107 0.414666290733 0.236844536226} Pt51 1.0 51 1
78 {} {0.667927490285 0.165068054848 0.235257723517} Pt52 1.0 52 1
78 {} {0.167486848829 0.66733109472 0.234476083377} Pt53 1.0 53 1
78 {} {0.917338120487 0.915626431961 0.234983758405} Pt54 1.0 54 1
78 {} {0.915637458183 0.66699896821 0.234772124813} Pt55 1.0 55 1
78 {} {0.667684773714 0.915220126003 0.234900942793} Pt56 1.0 56 1
78 {} {0.167725675977 0.163216013258 0.234724104365} Pt57 1.0 57 1
78 {} {0.915423164742 0.415578180939 0.234824792003} Pt58 1.0 58 1
78 {} {0.91731433067 0.165259110644 0.235007228362} Pt59 1.0 59 1
78 {} {0.667709339124 0.415332627783 0.235075954151} Pt60 1.0 60 1
78 {} {0.417800392429 0.914660581899 0.23494554862} Pt61 1.0 61 1
78 {} {0.417720648022 0.66549338918 0.23540302649} Pt62 1.0 62 1
78 {} {0.167506174242 0.915242363729 0.234860076767} Pt63 1.0 63 1
78 {} {0.666992777104 0.665552180373 0.235028440773} Pt64 1.0 64 1
1 {} {0.477981395602 0.353039250612 0.329680810548} H1 1.0 65 1
1 {} {0.398089584718 0.512221353191 0.317325812201} H2 1.0 66 1
1 {} {0.251199198258 0.432465744343 0.32278237841} H3 1.0 67 1
1 {} {0.0858661862126 0.514247776283 0.320804786766} H4 1.0 68 1
8 {} {0.390008206532 0.44004279097 0.334768804004} O1 1.0 69 1
8 {} {0.167614934015 0.42389355522 0.314061769825} O2 1.0 70 1
8 {} {0.53281382991 0.466918728825 0.404732990254} O3 1.0 71 1
8 {} {0.28503277346 0.595705170116 0.428480458638} O4 1.0 72 1
16 {} {0.405357609726 0.466974699072 0.414643520258} 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} {11.0868999596 11.0868999596 29.0524100808 90 90 60.0000000808} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999596 0 0} {5.54344996626 9.60153702205 0} {0 0 29.0524100808}} {{0.0901965385855 0 0} {-0.0520749956627 0.10414999158 0} {0 0 0.0344205522784}}
@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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