#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 {} {0.660882896819 0.662983437778 0.000649161392575} Pt1 1.0 1 1
78 {} {0.411113872798 0.913008604175 0.000556129037343} Pt2 1.0 2 1
78 {} {0.410999045219 0.663101975549 0.000563238784716} Pt3 1.0 3 1
78 {} {0.160843229823 0.913068761277 0.000838476133377} Pt4 1.0 4 1
78 {} {0.910914175432 0.41289349334 0.00070199425845} Pt5 1.0 5 1
78 {} {0.911199145093 0.162723404262 0.00104353228414} Pt6 1.0 6 1
78 {} {0.661078754739 0.412874982099 0.000692644746173} Pt7 1.0 7 1
78 {} {0.160996020142 0.163102718387 0.000717004965096} Pt8 1.0 8 1
78 {} {0.910948984312 0.912995960465 0.0010326628041} Pt9 1.0 9 1
78 {} {0.910683133871 0.663135990064 0.000542356494339} Pt10 1.0 10 1
78 {} {0.660872649076 0.91295713991 0.00079653666575} Pt11 1.0 11 1
78 {} {0.160909162677 0.663039687161 0.000490302272071} Pt12 1.0 12 1
78 {} {0.661068811353 0.162744932993 0.000888869348558} Pt13 1.0 13 1
78 {} {0.41114802963 0.412815284603 0.000638136554329} Pt14 1.0 14 1
78 {} {0.411111863958 0.162776261854 0.000846432589923} Pt15 1.0 15 1
78 {} {0.161009369251 0.41286316186 0.000502159925768} Pt16 1.0 16 1
78 {} {0.744478033419 0.745826272863 0.0797285179304} Pt17 1.0 17 1
78 {} {0.744743704235 0.495541671266 0.0796762043867} Pt18 1.0 18 1
78 {} {0.494484358277 0.746147431651 0.0796047793146} Pt19 1.0 19 1
78 {} {-0.00542945639183 0.495803778249 0.0794378854249} Pt20 1.0 20 1
78 {} {0.494611804422 -0.00418351098871 0.0799464237652} Pt21 1.0 21 1
78 {} {0.24477665496 0.24600743165 0.0797836781276} Pt22 1.0 22 1
78 {} {0.24458105789 -0.00368229548803 0.0796154218265} Pt23 1.0 23 1
78 {} {-0.00498880212837 0.245719789019 0.0799485409051} Pt24 1.0 24 1
78 {} {0.494602848774 0.49580622578 0.0795070590613} Pt25 1.0 25 1
78 {} {0.244447223731 0.745857055583 0.079581765884} Pt26 1.0 26 1
78 {} {0.244532056979 0.49572828372 0.0793286634885} Pt27 1.0 27 1
78 {} {-0.00537863136276 0.745657476865 0.0796855960053} Pt28 1.0 28 1
78 {} {0.744878402606 0.245471553602 0.0798761465412} Pt29 1.0 29 1
78 {} {0.744493806235 -0.00422620519514 0.0800427583293} Pt30 1.0 30 1
78 {} {0.494620225626 0.24574983946 0.0798536791357} Pt31 1.0 31 1
78 {} {-0.00507555067524 -0.004734422003 0.0802905625852} Pt32 1.0 32 1
78 {} {0.328381721352 0.328490532684 0.157327317323} Pt33 1.0 33 1
78 {} {0.0778578575395 0.578491230701 0.156729963621} Pt34 1.0 34 1
78 {} {0.0780023911308 0.328467867596 0.157478078921} Pt35 1.0 35 1
78 {} {0.827941960754 0.578215759075 0.157193261016} Pt36 1.0 36 1
78 {} {0.578118912966 0.0788657137047 0.15781824868} Pt37 1.0 37 1
78 {} {0.578043037132 0.828804454642 0.157586032792} Pt38 1.0 38 1
78 {} {0.327916579417 0.0789851183885 0.157656732958} Pt39 1.0 39 1
78 {} {0.827761176065 0.829255839581 0.157489550875} Pt40 1.0 40 1
78 {} {0.578515934665 0.578502187109 0.157116134248} Pt41 1.0 41 1
78 {} {0.578903713116 0.328358186499 0.157263908788} Pt42 1.0 42 1
78 {} {0.328197409607 0.578624939661 0.156792602891} Pt43 1.0 43 1
78 {} {0.82864939317 0.327939764644 0.15754530126} Pt44 1.0 44 1
78 {} {0.327493080378 0.82998235768 0.157023603695} Pt45 1.0 45 1
78 {} {0.0780066496178 0.0787039308915 0.15777370384} Pt46 1.0 46 1
78 {} {0.0783382654763 0.828241223756 0.157863878019} Pt47 1.0 47 1
78 {} {0.82830898907 0.0785152969623 0.157934249297} Pt48 1.0 48 1
78 {} {0.412438334498 0.410345035853 0.235447825577} Pt49 1.0 49 1
78 {} {0.411740583509 0.161024315423 0.236892738677} Pt50 1.0 50 1
78 {} {0.160598167605 0.41056785998 0.235486802937} Pt51 1.0 51 1
78 {} {0.661765209258 0.16139559673 0.236987285522} Pt52 1.0 52 1
78 {} {0.161282635923 0.661429861527 0.235532535439} Pt53 1.0 53 1
78 {} {0.910977338372 0.91185011841 0.237120530029} Pt54 1.0 54 1
78 {} {0.909366756207 0.662436123713 0.235472634605} Pt55 1.0 55 1
78 {} {0.661033205546 0.912060927504 0.236937710099} Pt56 1.0 56 1
78 {} {0.161304822065 0.161050550537 0.236888969344} Pt57 1.0 57 1
78 {} {0.910763614335 0.411512107372 0.236632400015} Pt58 1.0 58 1
78 {} {0.911300584765 0.161499281037 0.237086098731} Pt59 1.0 59 1
78 {} {0.662341998659 0.411261138263 0.236314430298} Pt60 1.0 60 1
78 {} {0.411337359737 0.912047868714 0.236691167231} Pt61 1.0 61 1
78 {} {0.411842655319 0.663621974249 0.234967718418} Pt62 1.0 62 1
78 {} {0.161585997086 0.911977202017 0.236807742596} Pt63 1.0 63 1
78 {} {0.661339824239 0.661784679395 0.236618207237} Pt64 1.0 64 1
1 {} {0.560637485715 0.38169414894 0.335565919137} H1 1.0 65 1
1 {} {0.459202728167 0.573592764401 0.305784590147} H2 1.0 66 1
1 {} {0.246499359833 0.509895565134 0.328966724079} H3 1.0 67 1
1 {} {0.101798856729 0.642789809351 0.328987746765} H4 1.0 68 1
8 {} {0.425581570164 0.518359784649 0.323828536773} O1 1.0 69 1
8 {} {0.150587584969 0.546523438322 0.318534059876} O2 1.0 70 1
8 {} {0.595328569921 0.339129835126 0.37006055303} O3 1.0 71 1
8 {} {0.35136047386 0.457098905023 0.399387522916} O4 1.0 72 1
16 {} {0.463554452628 0.483350001098 0.386781063105} 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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