#MD System 2.0

@Title neb3_max1_image02

@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 {} {0.666560012059 0.666720333572 -0.000509892849558} Pt1 1.0 1 1
78 {} {0.4166573225 0.916620126004 -0.000517263150834} Pt2 1.0 2 1
78 {} {0.41665617798 0.666722685314 -0.000506576994103} Pt3 1.0 3 1
78 {} {0.16661060025 0.916695589832 -0.000601496208632} Pt4 1.0 4 1
78 {} {0.916599157648 0.416630844949 -0.000476033177163} Pt5 1.0 5 1
78 {} {0.916526129897 0.166622611269 -0.000595938184079} Pt6 1.0 6 1
78 {} {0.666646493486 0.416634068411 -0.000593029307629} Pt7 1.0 7 1
78 {} {0.166577659226 0.166668496777 -0.0004871461261} Pt8 1.0 8 1
78 {} {0.916538666744 0.916832164149 -0.000578724711676} Pt9 1.0 9 1
78 {} {0.916554386221 0.666769646379 -0.000481418282856} Pt10 1.0 10 1
78 {} {0.666631395818 0.916699385724 -0.000583926363078} Pt11 1.0 11 1
78 {} {0.166602184202 0.666761050949 -0.000483405798092} Pt12 1.0 12 1
78 {} {0.666785509219 0.166608963337 -0.000594606414833} Pt13 1.0 13 1
78 {} {0.416712408525 0.416654110063 -0.000486210026917} Pt14 1.0 14 1
78 {} {0.416716736551 0.166615053394 -0.00048237657023} Pt15 1.0 15 1
78 {} {0.166611135399 0.416675009789 -0.000533607304218} Pt16 1.0 16 1
78 {} {0.750058485684 0.749776998869 0.0782847984604} Pt17 1.0 17 1
78 {} {0.750072971875 0.500025549616 0.078265316606} Pt18 1.0 18 1
78 {} {0.500042098634 0.749910235708 0.0784116175389} Pt19 1.0 19 1
78 {} {0.000458685805885 0.499648181796 0.0786010213485} Pt20 1.0 20 1
78 {} {0.499890407887 -7.03908723846e-05 0.0782718858667} Pt21 1.0 21 1
78 {} {0.249676724268 0.250319848455 0.0785505461778} Pt22 1.0 22 1
78 {} {0.250111705796 -5.81505724555e-06 0.0782377897208} Pt23 1.0 23 1
78 {} {0.000419046285578 0.250310610417 0.0784383298668} Pt24 1.0 24 1
78 {} {0.499986564563 0.500071438945 0.0782358212333} Pt25 1.0 25 1
78 {} {0.250086439997 0.749959516335 0.0782561721798} Pt26 1.0 26 1
78 {} {0.249767496367 0.499729375702 0.0784803697938} Pt27 1.0 27 1
78 {} {0.000272912598459 0.749378301771 0.0783398648995} Pt28 1.0 28 1
78 {} {0.750242464323 0.249781670396 0.0782586024434} Pt29 1.0 29 1
78 {} {0.75004445278 5.81359391724e-05 0.0782581717041} Pt30 1.0 30 1
78 {} {0.49946081336 0.250159165809 0.0783228414772} Pt31 1.0 31 1
78 {} {-5.27906606222e-05 9.50620222082e-05 0.0782202844848} Pt32 1.0 32 1
78 {} {0.332585526655 0.333083488815 0.156228815048} Pt33 1.0 33 1
78 {} {0.0841590061279 0.582063306453 0.15644752472} Pt34 1.0 34 1
78 {} {0.0844125469621 0.33345634722 0.156741914629} Pt35 1.0 35 1
78 {} {0.833590203251 0.582872052382 0.155846661384} Pt36 1.0 36 1
78 {} {0.58403796114 0.0829697177845 0.155605318425} Pt37 1.0 37 1
78 {} {0.583996428699 0.832828191422 0.155734127347} Pt38 1.0 38 1
78 {} {0.333892856154 0.0824092883497 0.155763276039} Pt39 1.0 39 1
78 {} {0.834006796348 0.83290073199 0.155569985752} Pt40 1.0 40 1
78 {} {0.583893789351 0.582447115718 0.155849338506} Pt41 1.0 41 1
78 {} {0.584467345591 0.3321363494 0.15538823013} Pt42 1.0 42 1
78 {} {0.333775377271 0.583202945723 0.155621030309} Pt43 1.0 43 1
78 {} {0.834143812825 0.332532087499 0.155607822528} Pt44 1.0 44 1
78 {} {0.333570217051 0.832801746345 0.155781477966} Pt45 1.0 45 1
78 {} {0.0834381620659 0.0830481591675 0.155576099061} Pt46 1.0 46 1
78 {} {0.0832280983821 0.833188998971 0.155490201154} Pt47 1.0 47 1
78 {} {0.833833897643 0.0827696745405 0.155941572176} Pt48 1.0 48 1
78 {} {0.419839036163 0.415183335165 0.233401759317} Pt49 1.0 49 1
78 {} {0.419542847283 0.163119203267 0.234534373656} Pt50 1.0 50 1
78 {} {0.167832633943 0.414653505685 0.236717738988} Pt51 1.0 51 1
78 {} {0.668122154529 0.165082825667 0.235206738402} Pt52 1.0 52 1
78 {} {0.16767542677 0.667317301751 0.234473947327} Pt53 1.0 53 1
78 {} {0.917516101977 0.915637571095 0.234946829687} Pt54 1.0 54 1
78 {} {0.915847410783 0.666984241364 0.234732187243} Pt55 1.0 55 1
78 {} {0.667863704238 0.915238947305 0.23485005468} Pt56 1.0 56 1
78 {} {0.16789900027 0.1632366031 0.234628986042} Pt57 1.0 57 1
78 {} {0.915610102571 0.415616871216 0.234744998083} Pt58 1.0 58 1
78 {} {0.917486099526 0.16529274983 0.234951669551} Pt59 1.0 59 1
78 {} {0.667914746062 0.415363739666 0.235023558658} Pt60 1.0 60 1
78 {} {0.417970722851 0.914685031332 0.234892904175} Pt61 1.0 61 1
78 {} {0.417886044754 0.665560605992 0.235360694949} Pt62 1.0 62 1
78 {} {0.167667858904 0.915265016218 0.234820857956} Pt63 1.0 63 1
78 {} {0.667165101863 0.665583543199 0.234978442182} Pt64 1.0 64 1
1 {} {0.47647427452 0.352285252337 0.330373466624} H1 1.0 65 1
1 {} {0.397119857105 0.511763142122 0.317260071649} H2 1.0 66 1
1 {} {0.251055095164 0.431548660643 0.322933191202} H3 1.0 67 1
1 {} {0.0857418443803 0.511686691833 0.320914330915} H4 1.0 68 1
8 {} {0.38777036184 0.439598619177 0.33491763917} O1 1.0 69 1
8 {} {0.167870224444 0.422145818468 0.31394066169} O2 1.0 70 1
8 {} {0.530493367747 0.468248057341 0.404562414433} O3 1.0 71 1
8 {} {0.284349611347 0.596550223978 0.429059384761} O4 1.0 72 1
16 {} {0.403894073712 0.46788364268 0.415439295889} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}}
@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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