#MD System 2.0

@Title neb1_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 {} {0.665631720025 0.666180679969 -0.000634459137134} Pt1 1.0 1 1
78 {} {0.415825644912 0.915987513858 -0.000663237780434} Pt2 1.0 2 1
78 {} {0.415801598462 0.666197175593 -0.000666288259972} Pt3 1.0 3 1
78 {} {0.165702442407 0.916184502157 -0.000834509366369} Pt4 1.0 4 1
78 {} {0.915740349988 0.416036036365 -0.000473555825641} Pt5 1.0 5 1
78 {} {0.915606487692 0.166093855969 -0.00074373142823} Pt6 1.0 6 1
78 {} {0.665827962146 0.416006835528 -0.000784574517472} Pt7 1.0 7 1
78 {} {0.165697871633 0.166152323806 -0.000461301943278} Pt8 1.0 8 1
78 {} {0.91555553362 0.91636582799 -0.000798730815783} Pt9 1.0 9 1
78 {} {0.915601596017 0.666222211006 -0.000576961794344} Pt10 1.0 10 1
78 {} {0.66574605264 0.916112159429 -0.000769698143923} Pt11 1.0 11 1
78 {} {0.165685698356 0.666232020519 -0.000650785331431} Pt12 1.0 12 1
78 {} {0.666005753347 0.165968017019 -0.000761308409884} Pt13 1.0 13 1
78 {} {0.415876680531 0.416020461546 -0.000636643770556} Pt14 1.0 14 1
78 {} {0.415860097145 0.165972941791 -0.000517427428823} Pt15 1.0 15 1
78 {} {0.165709701252 0.416047538871 -0.000564061360968} Pt16 1.0 16 1
78 {} {0.749258525398 0.749064589951 0.0787044524829} Pt17 1.0 17 1
78 {} {0.749323759634 0.499447718415 0.0786820899032} Pt18 1.0 18 1
78 {} {0.499266899694 0.749273927479 0.0788679144924} Pt19 1.0 19 1
78 {} {-9.5431677007e-05 0.498895756434 0.0792818261163} Pt20 1.0 20 1
78 {} {0.499017364631 -0.000731820789519 0.0787078435756} Pt21 1.0 21 1
78 {} {0.248732871948 0.249959228101 0.0792791437572} Pt22 1.0 22 1
78 {} {0.249394680992 -0.000540379430453 0.0786303553145} Pt23 1.0 23 1
78 {} {-5.07860807642e-05 0.2499856778 0.0790865149393} Pt24 1.0 24 1
78 {} {0.499225540366 0.499476712833 0.078523793839} Pt25 1.0 25 1
78 {} {0.249274082396 0.749452891284 0.078546511552} Pt26 1.0 26 1
78 {} {0.24885427893 0.499054379415 0.0789328984961} Pt27 1.0 27 1
78 {} {-0.000492167661885 0.74860866463 0.0786773102715} Pt28 1.0 28 1
78 {} {0.749580872376 0.249150693087 0.0786624263072} Pt29 1.0 29 1
78 {} {0.749181472198 -0.000430198350994 0.0786358028373} Pt30 1.0 30 1
78 {} {0.498368321636 0.249618576929 0.0787393992273} Pt31 1.0 31 1
78 {} {-0.000917585009379 -0.000254489258388 0.0785278376869} Pt32 1.0 32 1
78 {} {0.331542304233 0.332602984037 0.15652475883} Pt33 1.0 33 1
78 {} {0.083091904331 0.581912810953 0.156630181506} Pt34 1.0 34 1
78 {} {0.0836493243925 0.333160168838 0.157411785193} Pt35 1.0 35 1
78 {} {0.832679785996 0.582305721283 0.156243788597} Pt36 1.0 36 1
78 {} {0.582975234947 0.0825687624644 0.155991653346} Pt37 1.0 37 1
78 {} {0.583091749129 0.832362942237 0.156073303951} Pt38 1.0 38 1
78 {} {0.332908571664 0.0819733616865 0.156228226204} Pt39 1.0 39 1
78 {} {0.832998769732 0.832597327262 0.155852049014} Pt40 1.0 40 1
78 {} {0.583122468683 0.581862864277 0.156106672379} Pt41 1.0 41 1
78 {} {0.583548759754 0.331648084603 0.155651105799} Pt42 1.0 42 1
78 {} {0.332855056616 0.582882358397 0.155757637915} Pt43 1.0 43 1
78 {} {0.83338123373 0.332018540425 0.156014541959} Pt44 1.0 44 1
78 {} {0.332567502621 0.832517926628 0.156024645866} Pt45 1.0 45 1
78 {} {0.0825879586388 0.0827482173175 0.155989575287} Pt46 1.0 46 1
78 {} {0.0821715940967 0.83304387986 0.15565623517} Pt47 1.0 47 1
78 {} {0.832920963183 0.0824409766836 0.156220445783} Pt48 1.0 48 1
78 {} {0.418289335527 0.414922062312 0.233145194928} Pt49 1.0 49 1
78 {} {0.417977594192 0.163166665117 0.234971150336} Pt50 1.0 50 1
78 {} {0.165854257645 0.414871820561 0.237169304242} Pt51 1.0 51 1
78 {} {0.666899682468 0.164869587031 0.235485911132} Pt52 1.0 52 1
78 {} {0.1664027421 0.667330506831 0.234460764374} Pt53 1.0 53 1
78 {} {0.91633934403 0.91556386963 0.235157292248} Pt54 1.0 54 1
78 {} {0.914519448877 0.666951597237 0.234951619061} Pt55 1.0 55 1
78 {} {0.666648662923 0.915056370351 0.235147194605} Pt56 1.0 56 1
78 {} {0.166756698601 0.16321333815 0.235251902862} Pt57 1.0 57 1
78 {} {0.914517711672 0.415333209292 0.235263636014} Pt58 1.0 58 1
78 {} {0.91637337553 0.164993151289 0.235291836286} Pt59 1.0 59 1
78 {} {0.666698033414 0.415103152008 0.235259748408} Pt60 1.0 60 1
78 {} {0.416813660039 0.914521431158 0.235210377741} Pt61 1.0 61 1
78 {} {0.416846018881 0.665263299786 0.235525926854} Pt62 1.0 62 1
78 {} {0.166611950539 0.915103478325 0.235040408442} Pt63 1.0 63 1
78 {} {0.666058945978 0.665322410633 0.235280111028} Pt64 1.0 64 1
1 {} {0.489727563264 0.356017655708 0.325777798768} H1 1.0 65 1
1 {} {0.405437075786 0.517914697035 0.315972234603} H2 1.0 66 1
1 {} {0.251414305988 0.438786974108 0.322041471805} H3 1.0 67 1
1 {} {0.0871214943214 0.528828691347 0.320194808988} H4 1.0 68 1
8 {} {0.397931707414 0.440364655401 0.330411352306} O1 1.0 69 1
8 {} {0.164387291369 0.434380328628 0.315041811274} O2 1.0 70 1
8 {} {0.541794215963 0.463074204595 0.405504006107} O3 1.0 71 1
8 {} {0.2924473668 0.590708711841 0.423846300793} O4 1.0 72 1
16 {} {0.416404601916 0.458198604583 0.416053758292} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}}
@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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