#MD System 2.0

@Title neb1_max2_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 {} {0.660877709278 0.66306374136 0.000650075746487} Pt1 1.0 1 1
78 {} {0.41109851134 0.913024220845 0.000521582094118} Pt2 1.0 2 1
78 {} {0.411023428833 0.663107519935 0.000580473531878} Pt3 1.0 3 1
78 {} {0.160823848732 0.913109693773 0.000806741209481} Pt4 1.0 4 1
78 {} {0.910909137543 0.412910767486 0.000686400168186} Pt5 1.0 5 1
78 {} {0.911202231977 0.162721489964 0.00101301741431} Pt6 1.0 6 1
78 {} {0.66112321499 0.412880135682 0.000705361802465} Pt7 1.0 7 1
78 {} {0.161074078979 0.163096880494 0.000780794030536} Pt8 1.0 8 1
78 {} {0.91089674141 0.913027542657 0.000971403938967} Pt9 1.0 9 1
78 {} {0.910617302013 0.663186257307 0.000534369920907} Pt10 1.0 10 1
78 {} {0.660884425223 0.912925517704 0.000748296571789} Pt11 1.0 11 1
78 {} {0.160843452532 0.663082589245 0.000483111346914} Pt12 1.0 12 1
78 {} {0.661095868365 0.162686357175 0.000882449509617} Pt13 1.0 13 1
78 {} {0.411181845881 0.41279020261 0.000615419363641} Pt14 1.0 14 1
78 {} {0.41109390823 0.162822136671 0.000912332536563} Pt15 1.0 15 1
78 {} {0.161025535286 0.412836163165 0.000576701878867} Pt16 1.0 16 1
78 {} {0.744489890068 0.745870777829 0.0797648017789} Pt17 1.0 17 1
78 {} {0.744855686437 0.495600781278 0.0796617347518} Pt18 1.0 18 1
78 {} {0.494574544358 0.746194316704 0.0795890425175} Pt19 1.0 19 1
78 {} {-0.00543115068483 0.495859838854 0.07945945414} Pt20 1.0 20 1
78 {} {0.494690331262 -0.00420221787856 0.0799426081617} Pt21 1.0 21 1
78 {} {0.244952030597 0.246218384291 0.0799632305371} Pt22 1.0 22 1
78 {} {0.244654741664 -0.00360030629025 0.0796125570947} Pt23 1.0 23 1
78 {} {-0.00488943904914 0.245806802535 0.0799451612379} Pt24 1.0 24 1
78 {} {0.494698768469 0.49582098571 0.0794281013524} Pt25 1.0 25 1
78 {} {0.244406788286 0.745952149367 0.0794895855318} Pt26 1.0 26 1
78 {} {0.244611597046 0.495756338242 0.0793620343999} Pt27 1.0 27 1
78 {} {-0.005431829843 0.745704991226 0.0796430632148} Pt28 1.0 28 1
78 {} {0.744923752285 0.245478515925 0.0798376822594} Pt29 1.0 29 1
78 {} {0.744474790336 -0.00419005865616 0.0800282757692} Pt30 1.0 30 1
78 {} {0.494654676787 0.245833649378 0.0798881902515} Pt31 1.0 31 1
78 {} {-0.00513074295374 -0.00455942063571 0.0802261889151} Pt32 1.0 32 1
78 {} {0.328474370571 0.328682737751 0.15753743422} Pt33 1.0 33 1
78 {} {0.077881075757 0.578557392669 0.156722254969} Pt34 1.0 34 1
78 {} {0.0782646335059 0.3286035806 0.157604346536} Pt35 1.0 35 1
78 {} {0.828024432515 0.578290617149 0.157247112868} Pt36 1.0 36 1
78 {} {0.578093184246 0.0788767769146 0.15785967921} Pt37 1.0 37 1
78 {} {0.577991484234 0.828967968438 0.157624730606} Pt38 1.0 38 1
78 {} {0.327929684151 0.0792117551327 0.157730364273} Pt39 1.0 39 1
78 {} {0.827789989726 0.829385421514 0.157478359439} Pt40 1.0 40 1
78 {} {0.578822796844 0.578590747889 0.156953618224} Pt41 1.0 41 1
78 {} {0.579008335519 0.328382646838 0.157184040249} Pt42 1.0 42 1
78 {} {0.328358765041 0.578833514014 0.156567472001} Pt43 1.0 43 1
78 {} {0.829141847462 0.327736170025 0.157445348679} Pt44 1.0 44 1
78 {} {0.327145290451 0.83073014219 0.156837587635} Pt45 1.0 45 1
78 {} {0.078070499893 0.078939689994 0.157817854484} Pt46 1.0 46 1
78 {} {0.0781485854519 0.828768149372 0.157659790115} Pt47 1.0 47 1
78 {} {0.828363796813 0.0786153373219 0.157920341885} Pt48 1.0 48 1
78 {} {0.41190068247 0.41113775573 0.23534668505} Pt49 1.0 49 1
78 {} {0.411687461587 0.160990255316 0.237059477436} Pt50 1.0 50 1
78 {} {0.160041570388 0.411509928925 0.235839302428} Pt51 1.0 51 1
78 {} {0.661859267208 0.16150204641 0.236986143887} Pt52 1.0 52 1
78 {} {0.161177757902 0.662509371238 0.235106594373} Pt53 1.0 53 1
78 {} {0.911075528593 0.911990007558 0.237151751849} Pt54 1.0 54 1
78 {} {0.909537116075 0.662719089913 0.235552102456} Pt55 1.0 55 1
78 {} {0.661186581848 0.912097774464 0.23702678999} Pt56 1.0 56 1
78 {} {0.161305424649 0.161285849004 0.237037686259} Pt57 1.0 57 1
78 {} {0.910971956382 0.411682485376 0.236714150693} Pt58 1.0 58 1
78 {} {0.911539854541 0.161509498814 0.237176083766} Pt59 1.0 59 1
78 {} {0.663237393906 0.411360210851 0.235825920936} Pt60 1.0 60 1
78 {} {0.411342427336 0.912432036216 0.236793225775} Pt61 1.0 61 1
78 {} {0.411710321947 0.664863698209 0.234298279534} Pt62 1.0 62 1
78 {} {0.161534254083 0.912354598251 0.236884527141} Pt63 1.0 63 1
78 {} {0.661481603232 0.662134305105 0.236680416113} Pt64 1.0 64 1
1 {} {0.533484878094 0.414450128023 0.321781415709} H1 1.0 65 1
1 {} {0.454690354076 0.563391588008 0.299855231873} H2 1.0 66 1
1 {} {0.247786874058 0.507029440881 0.328311884833} H3 1.0 67 1
1 {} {0.10457058773 0.639208366659 0.327563364638} H4 1.0 68 1
8 {} {0.441887486532 0.496419715333 0.317655307891} O1 1.0 69 1
8 {} {0.151127863404 0.541124903452 0.319433071863} O2 1.0 70 1
8 {} {0.599915673865 0.35951229702 0.38012580798} O3 1.0 71 1
8 {} {0.340043737766 0.48992856703 0.39372853782} O4 1.0 72 1
16 {} {0.478683035701 0.431186117741 0.410347051532} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924076 9.60153643782 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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