#MD System 2.0

@Title neb1_max1_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 {} {0.664512276232 0.665422100279 -5.01526727536e-05} Pt1 1.0 1 1
78 {} {0.414688878297 0.915252065785 -0.000140505617517} Pt2 1.0 2 1
78 {} {0.414678802037 0.665470428495 -8.6075685836e-05} Pt3 1.0 3 1
78 {} {0.164554711894 0.915491100098 -0.000255161386994} Pt4 1.0 4 1
78 {} {0.914683974725 0.415309538437 0.000206136267852} Pt5 1.0 5 1
78 {} {0.914602561067 0.165475533351 -6.39004557237e-05} Pt6 1.0 6 1
78 {} {0.664753939152 0.415268812327 -0.00015309706891} Pt7 1.0 7 1
78 {} {0.164639514273 0.165505946542 0.000270767643989} Pt8 1.0 8 1
78 {} {0.914424792933 0.915500777418 -0.000258447057271} Pt9 1.0 9 1
78 {} {0.914492290138 0.665338848921 4.35307597945e-06} Pt10 1.0 10 1
78 {} {0.664612457739 0.915308683389 -0.00016741961735} Pt11 1.0 11 1
78 {} {0.164501864052 0.665438272574 -0.000128631007238} Pt12 1.0 12 1
78 {} {0.664772775461 0.165195111856 -0.000102524467135} Pt13 1.0 13 1
78 {} {0.414675072552 0.415208228819 -0.000141167309928} Pt14 1.0 14 1
78 {} {0.414602237601 0.165230523222 0.000152047165892} Pt15 1.0 15 1
78 {} {0.164547666001 0.415223516413 0.000210103908988} Pt16 1.0 16 1
78 {} {0.748129140733 0.748413975477 0.0786116537393} Pt17 1.0 17 1
78 {} {0.748258902809 0.498562404495 0.0786546815068} Pt18 1.0 18 1
78 {} {0.498216493772 0.748497614813 0.0786951226841} Pt19 1.0 19 1
78 {} {-0.00156398831555 0.498400924241 0.0790610212532} Pt20 1.0 20 1
78 {} {0.498085997989 -0.00154181712249 0.07865027404} Pt21 1.0 21 1
78 {} {0.248106956675 0.248922454555 0.0792661526256} Pt22 1.0 22 1
78 {} {0.248258992385 -0.00126856250675 0.0785688880212} Pt23 1.0 23 1
78 {} {-0.00125254505152 0.24905390146 0.0790682266154} Pt24 1.0 24 1
78 {} {0.498237120391 0.498418129806 0.0783789430364} Pt25 1.0 25 1
78 {} {0.248069440321 0.748733713727 0.0783610506552} Pt26 1.0 26 1
78 {} {0.248104437612 0.49848966142 0.078611433829} Pt27 1.0 27 1
78 {} {-0.00190802686997 0.748401347772 0.0784142802053} Pt28 1.0 28 1
78 {} {0.748315838789 0.248628524276 0.0786065308469} Pt29 1.0 29 1
78 {} {0.74795959616 -0.00127138144873 0.078572299058} Pt30 1.0 30 1
78 {} {0.497689876558 0.248681931016 0.0786230337777} Pt31 1.0 31 1
78 {} {-0.00197704989681 -0.000905630288069 0.0784051016578} Pt32 1.0 32 1
78 {} {0.330518442568 0.332111195076 0.156969724202} Pt33 1.0 33 1
78 {} {0.0817786042144 0.581533641961 0.15683096837} Pt34 1.0 34 1
78 {} {0.0825903082289 0.332512882398 0.158046440726} Pt35 1.0 35 1
78 {} {0.831512595414 0.581522186244 0.156598567909} Pt36 1.0 36 1
78 {} {0.581616601529 0.0818697379863 0.156401333121} Pt37 1.0 37 1
78 {} {0.581899784703 0.831577647583 0.156431029461} Pt38 1.0 38 1
78 {} {0.331696633936 0.0812617918579 0.156677091262} Pt39 1.0 39 1
78 {} {0.83170311322 0.832120106177 0.156097651832} Pt40 1.0 40 1
78 {} {0.582082372594 0.581090090288 0.156407337719} Pt41 1.0 41 1
78 {} {0.582407785684 0.330896154352 0.155877879205} Pt42 1.0 42 1
78 {} {0.331766714476 0.582427221994 0.155790231821} Pt43 1.0 43 1
78 {} {0.832593217636 0.331189721758 0.156380819109} Pt44 1.0 44 1
78 {} {0.33132208754 0.832083988371 0.156226626103} Pt45 1.0 45 1
78 {} {0.0816083018419 0.0822870215673 0.156439091112} Pt46 1.0 46 1
78 {} {0.0808757450815 0.832879279482 0.15573120584} Pt47 1.0 47 1
78 {} {0.831812342425 0.081917039707 0.156485973724} Pt48 1.0 48 1
78 {} {0.415681815217 0.414630350412 0.233417551942} Pt49 1.0 49 1
78 {} {0.41620942816 0.162692429423 0.235583435897} Pt50 1.0 50 1
78 {} {0.162683156461 0.415502974856 0.237883560313} Pt51 1.0 51 1
78 {} {0.665717095674 0.16403517102 0.235854013904} Pt52 1.0 52 1
78 {} {0.164542291923 0.667782780873 0.234355196839} Pt53 1.0 53 1
78 {} {0.914930926163 0.915261788997 0.235570103269} Pt54 1.0 54 1
78 {} {0.912725561711 0.666932372228 0.235252276458} Pt55 1.0 55 1
78 {} {0.665155883944 0.914671300866 0.235655948137} Pt56 1.0 56 1
78 {} {0.165380488965 0.162998027305 0.236093211484} Pt57 1.0 57 1
78 {} {0.913087672528 0.414927187796 0.236034413821} Pt58 1.0 58 1
78 {} {0.915226116256 0.164497793882 0.235838591821} Pt59 1.0 59 1
78 {} {0.666022810197 0.414501162294 0.235468936504} Pt60 1.0 60 1
78 {} {0.415450733697 0.914248641662 0.235764613213} Pt61 1.0 61 1
78 {} {0.415762848948 0.665581435259 0.235505350874} Pt62 1.0 62 1
78 {} {0.165289654135 0.914934141903 0.23546987232} Pt63 1.0 63 1
78 {} {0.664816824777 0.6648521154 0.235818271954} Pt64 1.0 64 1
1 {} {0.506124357272 0.36295976763 0.320694101213} H1 1.0 65 1
1 {} {0.416929931208 0.522084836719 0.315099090172} H2 1.0 66 1
1 {} {0.2512285031 0.449357244431 0.321403199795} H3 1.0 67 1
1 {} {0.0904333332447 0.550213681619 0.319012671826} H4 1.0 68 1
8 {} {0.413898943278 0.441964074889 0.3267304339} O1 1.0 69 1
8 {} {0.160989507644 0.45314947355 0.317156796666} O2 1.0 70 1
8 {} {0.556618750603 0.451163648375 0.404307561936} O3 1.0 71 1
8 {} {0.302201321151 0.57920296654 0.418202141684} O4 1.0 72 1
16 {} {0.426796581643 0.455037661118 0.412373037094} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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