#MD System 2.0

@Title neb2_max2_image03

@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 {} {0.66085181824 0.662976799583 0.000649578714853} Pt1 1.0 1 1
78 {} {0.411059589808 0.913030062372 0.000564364509609} Pt2 1.0 2 1
78 {} {0.410982837177 0.663081731079 0.000606704288857} Pt3 1.0 3 1
78 {} {0.160823327936 0.913059194889 0.000884896399583} Pt4 1.0 4 1
78 {} {0.91084825732 0.412892094452 0.000691376984548} Pt5 1.0 5 1
78 {} {0.911142180822 0.16271583007 0.00105101963483} Pt6 1.0 6 1
78 {} {0.661054146489 0.412874010554 0.000720491427097} Pt7 1.0 7 1
78 {} {0.160986419661 0.163024913834 0.000689792090206} Pt8 1.0 8 1
78 {} {0.910920316897 0.913001571047 0.00107862174013} Pt9 1.0 9 1
78 {} {0.910645073745 0.663147621771 0.00056207285621} Pt10 1.0 10 1
78 {} {0.660826039448 0.912967343616 0.000811675088009} Pt11 1.0 11 1
78 {} {0.160882829192 0.663047928238 0.000527965393056} Pt12 1.0 12 1
78 {} {0.661035554179 0.16274915131 0.00089906567179} Pt13 1.0 13 1
78 {} {0.411135065826 0.412820972105 0.000658779551611} Pt14 1.0 14 1
78 {} {0.411080086914 0.16277877355 0.000831951800603} Pt15 1.0 15 1
78 {} {0.160969788348 0.412867867505 0.000492497013562} Pt16 1.0 16 1
78 {} {0.744443888975 0.745793457062 0.0797324356502} Pt17 1.0 17 1
78 {} {0.744700838178 0.495487563579 0.079705237404} Pt18 1.0 18 1
78 {} {0.494458558851 0.74612183913 0.0795953715564} Pt19 1.0 19 1
78 {} {-0.00548263464754 0.495760254158 0.0794042794169} Pt20 1.0 20 1
78 {} {0.494569490589 -0.00422107078817 0.0799460480454} Pt21 1.0 21 1
78 {} {0.2446994207 0.245920894636 0.079727584318} Pt22 1.0 22 1
78 {} {0.244554969993 -0.00377327495186 0.0796383487148} Pt23 1.0 23 1
78 {} {-0.00502896398531 0.245570166134 0.0799009040811} Pt24 1.0 24 1
78 {} {0.494520676788 0.495801569455 0.0795358138892} Pt25 1.0 25 1
78 {} {0.244372790787 0.745793822246 0.0796320448309} Pt26 1.0 26 1
78 {} {0.244489038584 0.495690908013 0.0793572854663} Pt27 1.0 27 1
78 {} {-0.00537030532506 0.74559547729 0.0797432059901} Pt28 1.0 28 1
78 {} {0.744891185854 0.245380355907 0.0798948063948} Pt29 1.0 29 1
78 {} {0.744479063727 -0.0042877250141 0.0800618087488} Pt30 1.0 30 1
78 {} {0.494592726293 0.245677163386 0.0798356875952} Pt31 1.0 31 1
78 {} {-0.00505871751524 -0.00489641470794 0.0803462590318} Pt32 1.0 32 1
78 {} {0.328359877116 0.328247190659 0.157238477242} Pt33 1.0 33 1
78 {} {0.077833210425 0.578333151292 0.15675070592} Pt34 1.0 34 1
78 {} {0.0778355253762 0.328296237781 0.157350688921} Pt35 1.0 35 1
78 {} {0.827914735765 0.578106404378 0.157172905483} Pt36 1.0 36 1
78 {} {0.578142730009 0.0787560656357 0.157806067263} Pt37 1.0 37 1
78 {} {0.578020462909 0.828685632509 0.157586887163} Pt38 1.0 38 1
78 {} {0.327858249117 0.0789223276171 0.157632008503} Pt39 1.0 39 1
78 {} {0.827733988312 0.829165457732 0.157513806603} Pt40 1.0 40 1
78 {} {0.578550800868 0.578337820698 0.157086195983} Pt41 1.0 41 1
78 {} {0.578988861919 0.328215248864 0.157262229435} Pt42 1.0 42 1
78 {} {0.328043450879 0.578535051597 0.156824041152} Pt43 1.0 43 1
78 {} {0.828612918204 0.327789616914 0.157558365423} Pt44 1.0 44 1
78 {} {0.327389639054 0.830007857319 0.156986059847} Pt45 1.0 45 1
78 {} {0.0779195551359 0.0785471833777 0.157787337715} Pt46 1.0 46 1
78 {} {0.0784387304358 0.82787189658 0.158035326317} Pt47 1.0 47 1
78 {} {0.828339293933 0.078342818923 0.157954088523} Pt48 1.0 48 1
78 {} {0.412597910793 0.409895733934 0.235344053376} Pt49 1.0 49 1
78 {} {0.411748132461 0.160760530771 0.236865862335} Pt50 1.0 50 1
78 {} {0.160639320865 0.409898088602 0.235300803996} Pt51 1.0 51 1
78 {} {0.661758804058 0.161225483221 0.237058195964} Pt52 1.0 52 1
78 {} {0.161391387345 0.660871426385 0.235874224721} Pt53 1.0 53 1
78 {} {0.91091376912 0.911686155175 0.237158719548} Pt54 1.0 54 1
78 {} {0.90931146595 0.662176340083 0.235456323845} Pt55 1.0 55 1
78 {} {0.661006460835 0.911870694499 0.236936975634} Pt56 1.0 56 1
78 {} {0.161275962721 0.16080998475 0.236853746952} Pt57 1.0 57 1
78 {} {0.910767898687 0.411300879515 0.236611656108} Pt58 1.0 58 1
78 {} {0.91133012245 0.161302836961 0.237093208044} Pt59 1.0 59 1
78 {} {0.662196300507 0.411090117555 0.236608675859} Pt60 1.0 60 1
78 {} {0.411343229402 0.91188931019 0.236703158011} Pt61 1.0 61 1
78 {} {0.411793319275 0.663522162694 0.23471675611} Pt62 1.0 62 1
78 {} {0.161574007738 0.911820588682 0.236878982884} Pt63 1.0 63 1
78 {} {0.661323034306 0.661653100988 0.236610212572} Pt64 1.0 64 1
1 {} {0.555873670888 0.387600699088 0.330866411386} H1 1.0 65 1
1 {} {0.467067550006 0.565261457496 0.301590930609} H2 1.0 66 1
1 {} {0.245539469241 0.509020350037 0.330588978936} H3 1.0 67 1
1 {} {0.101158118498 0.645102527139 0.330136406125} H4 1.0 68 1
8 {} {0.422955119039 0.52780110116 0.329070826328} O1 1.0 69 1
8 {} {0.150851626235 0.551155923366 0.317266718445} O2 1.0 70 1
8 {} {0.595737405903 0.341286514429 0.370481046144} O3 1.0 71 1
8 {} {0.347297721313 0.458259805826 0.396883827414} O4 1.0 72 1
16 {} {0.469654938587 0.474446800752 0.390501534471} 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} {11.0868989091 11.0868989091 29.0524121819 90 90 60.0000021819} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121819}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497891}}
@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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