#MD System 2.0

@Title neb2_max2_image01

@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 {} {0.660861100882 0.662975943218 0.000635356649721} Pt1 1.0 1 1
78 {} {0.411074027644 0.913015645374 0.000557722850886} Pt2 1.0 2 1
78 {} {0.410991031921 0.663079202705 0.000588831895681} Pt3 1.0 3 1
78 {} {0.160824310394 0.91305206317 0.00086895454278} Pt4 1.0 4 1
78 {} {0.910861905462 0.412891747407 0.00067744416409} Pt5 1.0 5 1
78 {} {0.911148780906 0.162709406136 0.00104873621205} Pt6 1.0 6 1
78 {} {0.661065789974 0.412865451947 0.000703136222104} Pt7 1.0 7 1
78 {} {0.160989392309 0.163037679878 0.000698563733658} Pt8 1.0 8 1
78 {} {0.910927356201 0.912994579265 0.00106262773927} Pt9 1.0 9 1
78 {} {0.910652415949 0.66314530399 0.000553589804572} Pt10 1.0 10 1
78 {} {0.660842502784 0.912954691721 0.000802607466672} Pt11 1.0 11 1
78 {} {0.160884496792 0.663051700111 0.000512197827817} Pt12 1.0 12 1
78 {} {0.661048079241 0.162738223342 0.000889990309957} Pt13 1.0 13 1
78 {} {0.411143797609 0.412812082285 0.000635942068638} Pt14 1.0 14 1
78 {} {0.411084741214 0.162778079352 0.000829882514299} Pt15 1.0 15 1
78 {} {0.160974136631 0.41286196003 0.000480612924818} Pt16 1.0 16 1
78 {} {0.744458443036 0.745799289973 0.0797273234051} Pt17 1.0 17 1
78 {} {0.744741939934 0.495488927992 0.079669308773} Pt18 1.0 18 1
78 {} {0.494497451075 0.746117962109 0.0795698057247} Pt19 1.0 19 1
78 {} {-0.00547516358453 0.495763498719 0.0793948707706} Pt20 1.0 20 1
78 {} {0.494587696471 -0.00420839242378 0.0799364534145} Pt21 1.0 21 1
78 {} {0.244718796686 0.245959644076 0.0797370703072} Pt22 1.0 22 1
78 {} {0.244527086325 -0.00371346590499 0.0796088564165} Pt23 1.0 23 1
78 {} {-0.00504285999553 0.245603820848 0.0798958461492} Pt24 1.0 24 1
78 {} {0.494532334535 0.495784929979 0.0794933733976} Pt25 1.0 25 1
78 {} {0.244365852349 0.745797081983 0.0795952973077} Pt26 1.0 26 1
78 {} {0.244472894151 0.495683078789 0.0793264954557} Pt27 1.0 27 1
78 {} {-0.00538298892431 0.74560432034 0.0797248561507} Pt28 1.0 28 1
78 {} {0.744869477977 0.245398083061 0.079877156813} Pt29 1.0 29 1
78 {} {0.744482730868 -0.00428061483222 0.0800512426975} Pt30 1.0 30 1
78 {} {0.494602788478 0.245682301999 0.079821746807} Pt31 1.0 31 1
78 {} {-0.00508332936724 -0.00485717394314 0.0803277925809} Pt32 1.0 32 1
78 {} {0.328336697747 0.328227276029 0.157217404373} Pt33 1.0 33 1
78 {} {0.0778053289294 0.578346698032 0.156729674916} Pt34 1.0 34 1
78 {} {0.0778592207374 0.328312312542 0.157351958982} Pt35 1.0 35 1
78 {} {0.827925532099 0.578131995717 0.157165148019} Pt36 1.0 36 1
78 {} {0.578141943174 0.078745608349 0.157797946707} Pt37 1.0 37 1
78 {} {0.578019763143 0.828718979179 0.157574015322} Pt38 1.0 38 1
78 {} {0.327858102376 0.0789670413162 0.157624746898} Pt39 1.0 39 1
78 {} {0.827731189473 0.829194373945 0.157504551534} Pt40 1.0 40 1
78 {} {0.578624448857 0.578362986386 0.156985963119} Pt41 1.0 41 1
78 {} {0.578993488685 0.328198006043 0.157201997587} Pt42 1.0 42 1
78 {} {0.328007211192 0.578585898445 0.156727743863} Pt43 1.0 43 1
78 {} {0.828733226208 0.327743649066 0.157501135006} Pt44 1.0 44 1
78 {} {0.327276899762 0.830247112372 0.15688838902} Pt45 1.0 45 1
78 {} {0.0779129511701 0.0785970175422 0.157778786133} Pt46 1.0 46 1
78 {} {0.0783941118521 0.827979159813 0.157976781391} Pt47 1.0 47 1
78 {} {0.828335697911 0.0783648450123 0.157941439403} Pt48 1.0 48 1
78 {} {0.412367454066 0.409951338937 0.23511015268} Pt49 1.0 49 1
78 {} {0.411748189182 0.160731726708 0.236871408854} Pt50 1.0 50 1
78 {} {0.160560386467 0.410009706282 0.23531446806} Pt51 1.0 51 1
78 {} {0.661780065176 0.161233196837 0.237009533434} Pt52 1.0 52 1
78 {} {0.161277316863 0.661085941542 0.235748022936} Pt53 1.0 53 1
78 {} {0.910908502078 0.911716596048 0.237148738056} Pt54 1.0 54 1
78 {} {0.909315359202 0.662218076765 0.235462039384} Pt55 1.0 55 1
78 {} {0.661021274686 0.911883279645 0.236935271962} Pt56 1.0 56 1
78 {} {0.161272483147 0.160857263711 0.236852623123} Pt57 1.0 57 1
78 {} {0.910834492954 0.411336122807 0.236607602996} Pt58 1.0 58 1
78 {} {0.911380434249 0.161294209205 0.237085277118} Pt59 1.0 59 1
78 {} {0.662485941694 0.411079755151 0.23630511384} Pt60 1.0 60 1
78 {} {0.41131902082 0.912020263549 0.236692608413} Pt61 1.0 61 1
78 {} {0.411773988737 0.663878644211 0.234486616102} Pt62 1.0 62 1
78 {} {0.161517363902 0.911928929967 0.236866393189} Pt63 1.0 63 1
78 {} {0.661356129566 0.661702129383 0.236593682497} Pt64 1.0 64 1
1 {} {0.534003411897 0.412437049615 0.326724751857} H1 1.0 65 1
1 {} {0.462101604549 0.567031160268 0.30151198606} H2 1.0 66 1
1 {} {0.245786201642 0.508906046746 0.330502008643} H3 1.0 67 1
1 {} {0.100971700571 0.6449299608 0.330113582629} H4 1.0 68 1
8 {} {0.444532003724 0.509013519744 0.325559534481} O1 1.0 69 1
8 {} {0.151167785807 0.550681895537 0.317512958959} O2 1.0 70 1
8 {} {0.596891012925 0.339546855781 0.375944403663} O3 1.0 71 1
8 {} {0.346715875717 0.45899402687 0.397823629961} O4 1.0 72 1
16 {} {0.473873311725 0.466541716133 0.393727610573} 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} {11.0868989697 11.0868989697 29.0524120606 90 90 60.0000020606} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989697 0 0} {5.54344913954 9.60153635632 0} {0 0 29.0524120606}} {{0.0901965466388 0 0} {-0.0520749961567 0.104149998801 0} {0 0 0.0344205499328}}
@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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