#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 {} {0.660785980565 0.663041074836 0.000693192267973} Pt1 1.0 1 1
78 {} {0.411021793231 0.913060882912 0.000542683433974} Pt2 1.0 2 1
78 {} {0.410963674816 0.663128002326 0.000700728011394} Pt3 1.0 3 1
78 {} {0.160784298783 0.913101712119 0.000926185115641} Pt4 1.0 4 1
78 {} {0.91076310612 0.412921611254 0.000729813128949} Pt5 1.0 5 1
78 {} {0.91112391475 0.16272814219 0.00105465941927} Pt6 1.0 6 1
78 {} {0.661031808199 0.412918250769 0.000799380254656} Pt7 1.0 7 1
78 {} {0.160996415105 0.163016879982 0.000716675685653} Pt8 1.0 8 1
78 {} {0.910833494644 0.913035570393 0.00108123028732} Pt9 1.0 9 1
78 {} {0.910555888023 0.663192249745 0.000579583539658} Pt10 1.0 10 1
78 {} {0.660762305118 0.912986466017 0.000782497886194} Pt11 1.0 11 1
78 {} {0.160803740311 0.663094111744 0.000579708023937} Pt12 1.0 12 1
78 {} {0.661017980975 0.16272395587 0.000921721768105} Pt13 1.0 13 1
78 {} {0.411137701689 0.412810788206 0.000714930213854} Pt14 1.0 14 1
78 {} {0.411045444595 0.162809833596 0.000886380710738} Pt15 1.0 15 1
78 {} {0.160952464568 0.412847387629 0.000580037359315} Pt16 1.0 16 1
78 {} {0.744375994598 0.745849692346 0.0797775220339} Pt17 1.0 17 1
78 {} {0.744704752893 0.495517258849 0.0797918455656} Pt18 1.0 18 1
78 {} {0.49444330303 0.74618018007 0.0796687213936} Pt19 1.0 19 1
78 {} {-0.00557998432072 0.495783115 0.079428699683} Pt20 1.0 20 1
78 {} {0.494580841325 -0.00425307413619 0.0799740940471} Pt21 1.0 21 1
78 {} {0.244783797367 0.245919113306 0.0798409488145} Pt22 1.0 22 1
78 {} {0.244622998284 -0.00372364777119 0.0796737389701} Pt23 1.0 23 1
78 {} {-0.0049498847257 0.24550188602 0.0799207265068} Pt24 1.0 24 1
78 {} {0.494639979798 0.495771275929 0.0795931959983} Pt25 1.0 25 1
78 {} {0.244317951451 0.745862124164 0.0796461072355} Pt26 1.0 26 1
78 {} {0.244545446234 0.495618821689 0.0794166717978} Pt27 1.0 27 1
78 {} {-0.00543754308663 0.745622420052 0.0797569990998} Pt28 1.0 28 1
78 {} {0.744968190437 0.245292508301 0.0799120188528} Pt29 1.0 29 1
78 {} {0.744399036754 -0.0042654577565 0.0800865221784} Pt30 1.0 30 1
78 {} {0.494606228812 0.245668482213 0.0799250337676} Pt31 1.0 31 1
78 {} {-0.00509035080352 -0.00485890580301 0.0803702221952} Pt32 1.0 32 1
78 {} {0.328405549974 0.328340261099 0.157427750312} Pt33 1.0 33 1
78 {} {0.0778432828402 0.578290319608 0.156736986601} Pt34 1.0 34 1
78 {} {0.0778962982063 0.328290984814 0.15741513928} Pt35 1.0 35 1
78 {} {0.827923087474 0.578092057074 0.157264826059} Pt36 1.0 36 1
78 {} {0.578112720193 0.0787298596044 0.157883493356} Pt37 1.0 37 1
78 {} {0.577982530338 0.828690038862 0.157686350561} Pt38 1.0 38 1
78 {} {0.327854752112 0.0790033185904 0.157716272068} Pt39 1.0 39 1
78 {} {0.827731122694 0.829216761664 0.15754198083} Pt40 1.0 40 1
78 {} {0.578658211513 0.578369385953 0.157179203912} Pt41 1.0 41 1
78 {} {0.579237883062 0.328147666421 0.15732550058} Pt42 1.0 42 1
78 {} {0.328138336663 0.578643743373 0.15683274336} Pt43 1.0 43 1
78 {} {0.828846996115 0.327596139501 0.157623415991} Pt44 1.0 44 1
78 {} {0.327288850788 0.830166463381 0.157062259427} Pt45 1.0 45 1
78 {} {0.0779696973565 0.0785940623755 0.157880480745} Pt46 1.0 46 1
78 {} {0.0783611169824 0.828059942699 0.158037188666} Pt47 1.0 47 1
78 {} {0.828423698839 0.0783039368559 0.158021879759} Pt48 1.0 48 1
78 {} {0.412700576623 0.41005323991 0.235549366668} Pt49 1.0 49 1
78 {} {0.41166071411 0.160701591838 0.237002146302} Pt50 1.0 50 1
78 {} {0.160228224787 0.410262641745 0.235478426739} Pt51 1.0 51 1
78 {} {0.661829932242 0.161130558405 0.237140257085} Pt52 1.0 52 1
78 {} {0.161436623673 0.661090374415 0.235816247041} Pt53 1.0 53 1
78 {} {0.910952570526 0.911689641274 0.237245774996} Pt54 1.0 54 1
78 {} {0.909418125853 0.662257219803 0.235494510348} Pt55 1.0 55 1
78 {} {0.661134414901 0.9117758707 0.237046831041} Pt56 1.0 56 1
78 {} {0.16121732636 0.160888469016 0.237003851121} Pt57 1.0 57 1
78 {} {0.910828607907 0.411309057269 0.236739572572} Pt58 1.0 58 1
78 {} {0.911441147216 0.161227602771 0.237271834603} Pt59 1.0 59 1
78 {} {0.662423042161 0.411090422139 0.236682915213} Pt60 1.0 60 1
78 {} {0.411334857527 0.912079367823 0.236845487733} Pt61 1.0 61 1
78 {} {0.411944565104 0.66327448662 0.23512683301} Pt62 1.0 62 1
78 {} {0.161502296114 0.912057028364 0.237010389674} Pt63 1.0 63 1
78 {} {0.661450501603 0.661835540639 0.236769932097} Pt64 1.0 64 1
1 {} {0.563895260626 0.378548519609 0.331641770552} H1 1.0 65 1
1 {} {0.45825256109 0.562705377638 0.301339157135} H2 1.0 66 1
1 {} {0.246734917957 0.506807930809 0.329728723659} H3 1.0 67 1
1 {} {0.103747866775 0.643806909437 0.329091668095} H4 1.0 68 1
8 {} {0.425737690409 0.531997654742 0.329419982941} O1 1.0 69 1
8 {} {0.150922359521 0.54828767377 0.317352852378} O2 1.0 70 1
8 {} {0.607047862628 0.343447825783 0.36642683328} O3 1.0 71 1
8 {} {0.331041731091 0.47493222337 0.394201175045} O4 1.0 72 1
16 {} {0.468095454395 0.467624560836 0.39364690851} 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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