#MD System 2.0

@Title neb1_max2_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 {} {0.660790136619 0.6630391809 0.000691851345013} Pt1 1.0 1 1
78 {} {0.411026983123 0.913059248717 0.000543327866605} Pt2 1.0 2 1
78 {} {0.410965105709 0.663126643704 0.000694979325485} Pt3 1.0 3 1
78 {} {0.160785676942 0.913101008828 0.00092250013952} Pt4 1.0 4 1
78 {} {0.910769308167 0.412920590648 0.000728725483005} Pt5 1.0 5 1
78 {} {0.911126765318 0.16272846062 0.0010539378739} Pt6 1.0 6 1
78 {} {0.661033579172 0.412916601504 0.000795350128627} Pt7 1.0 7 1
78 {} {0.160995291806 0.163022476987 0.000717235475571} Pt8 1.0 8 1
78 {} {0.910837142913 0.913034230108 0.00107905396332} Pt9 1.0 9 1
78 {} {0.910560519865 0.663190462783 0.000577947839296} Pt10 1.0 10 1
78 {} {0.660766104826 0.912985784271 0.000783109797993} Pt11 1.0 11 1
78 {} {0.160807818141 0.663090567925 0.000575648061869} Pt12 1.0 12 1
78 {} {0.661019645742 0.162724751557 0.000920399895194} Pt13 1.0 13 1
78 {} {0.411136957904 0.41281129541 0.000712508042423} Pt14 1.0 14 1
78 {} {0.411048027756 0.162809686122 0.000885682169229} Pt15 1.0 15 1
78 {} {0.160955828619 0.41284786453 0.000577634092946} Pt16 1.0 16 1
78 {} {0.744380186082 0.745848747037 0.0797764411508} Pt17 1.0 17 1
78 {} {0.744707104221 0.495518351911 0.0797875777791} Pt18 1.0 18 1
78 {} {0.494442481742 0.746182050726 0.0796667734878} Pt19 1.0 19 1
78 {} {-0.00557322982621 0.49578594285 0.0794305318578} Pt20 1.0 20 1
78 {} {0.494581388152 -0.00425153320829 0.0799744774729} Pt21 1.0 21 1
78 {} {0.244784919957 0.245920877165 0.0798391782012} Pt22 1.0 22 1
78 {} {0.244620964541 -0.00371683288928 0.0796707933237} Pt23 1.0 23 1
78 {} {-0.00494671093488 0.245509872881 0.0799219650419} Pt24 1.0 24 1
78 {} {0.494639315986 0.495774449368 0.0795894221907} Pt25 1.0 25 1
78 {} {0.244321027351 0.745865795287 0.0796428406217} Pt26 1.0 26 1
78 {} {0.244542773796 0.495625729574 0.0794156320121} Pt27 1.0 27 1
78 {} {-0.00543378049733 0.745622167775 0.079754767026} Pt28 1.0 28 1
78 {} {0.744967417374 0.245297222848 0.0799099741571} Pt29 1.0 29 1
78 {} {0.744402927842 -0.00426326513979 0.0800847061766} Pt30 1.0 30 1
78 {} {0.494606413768 0.245669830485 0.0799231748512} Pt31 1.0 31 1
78 {} {-0.00508844215738 -0.00485562542338 0.0803678811505} Pt32 1.0 32 1
78 {} {0.328397623759 0.328346751686 0.157422517189} Pt33 1.0 33 1
78 {} {0.0778477317399 0.578299811484 0.156736840442} Pt34 1.0 34 1
78 {} {0.0779079029393 0.328301053481 0.157420111435} Pt35 1.0 35 1
78 {} {0.827925562042 0.578096777165 0.157262594764} Pt36 1.0 36 1
78 {} {0.578112670589 0.0787369394256 0.157881128688} Pt37 1.0 37 1
78 {} {0.577983835601 0.828695060207 0.157682759066} Pt38 1.0 38 1
78 {} {0.327857593261 0.0790041090525 0.157713958458} Pt39 1.0 39 1
78 {} {0.82773372311 0.829215210889 0.157540334182} Pt40 1.0 40 1
78 {} {0.578653032372 0.578375670588 0.157176403045} Pt41 1.0 41 1
78 {} {0.579226458386 0.328159227701 0.157325601286} Pt42 1.0 42 1
78 {} {0.328143100305 0.578645499653 0.156833434376} Pt43 1.0 43 1
78 {} {0.82883644203 0.327612868128 0.157621298314} Pt44 1.0 44 1
78 {} {0.32730001949 0.830156030564 0.157061799036} Pt45 1.0 45 1
78 {} {0.077973519526 0.0785987765213 0.157876053822} Pt46 1.0 46 1
78 {} {0.0783627027952 0.828063384738 0.158031198424} Pt47 1.0 47 1
78 {} {0.828417981852 0.078312741658 0.158018674137} Pt48 1.0 48 1
78 {} {0.412697262683 0.410071777859 0.235553162419} Pt49 1.0 49 1
78 {} {0.411662676858 0.160724750574 0.236999142594} Pt50 1.0 50 1
78 {} {0.160249793861 0.410277716548 0.235481294526} Pt51 1.0 51 1
78 {} {0.661822151855 0.161150242158 0.237137613988} Pt52 1.0 52 1
78 {} {0.161434714797 0.661092561786 0.235810844941} Pt53 1.0 53 1
78 {} {0.91095406061 0.911697381718 0.237241705553} Pt54 1.0 54 1
78 {} {0.909414198824 0.66226923966 0.235494559863} Pt55 1.0 55 1
78 {} {0.661132399503 0.911787015374 0.237043635582} Pt56 1.0 56 1
78 {} {0.161222124567 0.160894867999 0.237001520771} Pt57 1.0 57 1
78 {} {0.910823888625 0.411317425386 0.236735912566} Pt58 1.0 58 1
78 {} {0.911432689593 0.16124136799 0.237265235758} Pt59 1.0 59 1
78 {} {0.66240138726 0.41109376893 0.236679630205} Pt60 1.0 60 1
78 {} {0.411334387543 0.912079584752 0.236838833671} Pt61 1.0 61 1
78 {} {0.411948991376 0.663230597346 0.235151468287} Pt62 1.0 62 1
78 {} {0.161507719329 0.912056695381 0.237001043505} Pt63 1.0 63 1
78 {} {0.661454235544 0.661837396424 0.236761445485} Pt64 1.0 64 1
1 {} {0.563680729088 0.37898809933 0.332217082853} H1 1.0 65 1
1 {} {0.458211931846 0.56304054707 0.301752205088} H2 1.0 66 1
1 {} {0.24627910654 0.507184987598 0.329653877185} H3 1.0 67 1
1 {} {0.103924170516 0.643395688568 0.329041202954} H4 1.0 68 1
8 {} {0.42564336598 0.531593350987 0.328802676573} O1 1.0 69 1
8 {} {0.151158477587 0.548262469293 0.317467666951} O2 1.0 70 1
8 {} {0.606153555563 0.343584299645 0.366359780906} O3 1.0 71 1
8 {} {0.331866840493 0.474392582325 0.394416932185} O4 1.0 72 1
16 {} {0.468493725911 0.467492479841 0.393252185919} 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 29.0524121818 90 90 60.0000021818} {{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 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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