#MD System 2.0

@Title neb1_max2_image03

@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 {} {0.660864570798 0.662987379408 0.000643625452572} Pt1 1.0 1 1
78 {} {0.411078029801 0.913005666479 0.000566086285512} Pt2 1.0 2 1
78 {} {0.410981376843 0.663078160498 0.000580471603416} Pt3 1.0 3 1
78 {} {0.160815830031 0.913053855232 0.000859266256622} Pt4 1.0 4 1
78 {} {0.910883685057 0.412885777832 0.000680794707527} Pt5 1.0 5 1
78 {} {0.911158175487 0.16269703062 0.00105349474838} Pt6 1.0 6 1
78 {} {0.661062498187 0.412857525465 0.000700999799198} Pt7 1.0 7 1
78 {} {0.160972335338 0.163058635682 0.000737228096967} Pt8 1.0 8 1
78 {} {0.91093015512 0.912987785262 0.00105166544283} Pt9 1.0 9 1
78 {} {0.910643998594 0.663151730907 0.000552512362332} Pt10 1.0 10 1
78 {} {0.660846194568 0.912942396525 0.000800160979537} Pt11 1.0 11 1
78 {} {0.160875846781 0.663047407357 0.000511991002235} Pt12 1.0 12 1
78 {} {0.661049738648 0.162731753109 0.000893528799931} Pt13 1.0 13 1
78 {} {0.411134466152 0.412806964278 0.00063910011272} Pt14 1.0 14 1
78 {} {0.411090691645 0.162780677542 0.000851353053937} Pt15 1.0 15 1
78 {} {0.16097259437 0.412866117566 0.000490819947957} Pt16 1.0 16 1
78 {} {0.744466747129 0.745800464611 0.0797383817604} Pt17 1.0 17 1
78 {} {0.744780770402 0.495492001018 0.0796529725856} Pt18 1.0 18 1
78 {} {0.49454340382 0.746091067555 0.0795841028618} Pt19 1.0 19 1
78 {} {-0.0054775110489 0.495772653683 0.0794117559871} Pt20 1.0 20 1
78 {} {0.494612347215 -0.00420310727312 0.0799461727424} Pt21 1.0 21 1
78 {} {0.244753099996 0.246026339585 0.079775313141} Pt22 1.0 22 1
78 {} {0.244533314564 -0.00369228983043 0.0795999277023} Pt23 1.0 23 1
78 {} {-0.00510534912883 0.245701152938 0.0799397119424} Pt24 1.0 24 1
78 {} {0.494569035363 0.495764241138 0.0794848860119} Pt25 1.0 25 1
78 {} {0.244382503701 0.745806815476 0.0795875703707} Pt26 1.0 26 1
78 {} {0.244494102868 0.495690998596 0.0793280624211} Pt27 1.0 27 1
78 {} {-0.00540649345048 0.745620222497 0.079712299925} Pt28 1.0 28 1
78 {} {0.744825223697 0.24544653584 0.0798888499519} Pt29 1.0 29 1
78 {} {0.744486164004 -0.00426694316069 0.0800529321694} Pt30 1.0 30 1
78 {} {0.494631240884 0.245741337648 0.0798510203853} Pt31 1.0 31 1
78 {} {-0.00510959714792 -0.00479504302941 0.0803170324269} Pt32 1.0 32 1
78 {} {0.328394972063 0.32830050962 0.157291525173} Pt33 1.0 33 1
78 {} {0.0777873955584 0.578399370184 0.156727327411} Pt34 1.0 34 1
78 {} {0.077927462399 0.328365030617 0.157419619828} Pt35 1.0 35 1
78 {} {0.827954856664 0.578163302841 0.15718227167} Pt36 1.0 36 1
78 {} {0.578142315732 0.0787883056361 0.157825806998} Pt37 1.0 37 1
78 {} {0.577993820402 0.828793440945 0.157584652758} Pt38 1.0 38 1
78 {} {0.327869434008 0.0790045249571 0.157652917979} Pt39 1.0 39 1
78 {} {0.827728611508 0.829239504767 0.15750476776} Pt40 1.0 40 1
78 {} {0.578738658204 0.578339710125 0.156950690498} Pt41 1.0 41 1
78 {} {0.578896242875 0.328242526449 0.157210346904} Pt42 1.0 42 1
78 {} {0.328087834583 0.578513661326 0.156657439515} Pt43 1.0 43 1
78 {} {0.828815414021 0.32774414005 0.157492596284} Pt44 1.0 44 1
78 {} {0.327131562602 0.830571741258 0.156796816663} Pt45 1.0 45 1
78 {} {0.0779269732978 0.0786648786346 0.157791661881} Pt46 1.0 46 1
78 {} {0.0783547094333 0.82814224137 0.157897122159} Pt47 1.0 47 1
78 {} {0.828297155926 0.0784280197938 0.157953557059} Pt48 1.0 48 1
78 {} {0.412122120682 0.410077798851 0.235032564258} Pt49 1.0 49 1
78 {} {0.4117356136 0.160814201373 0.236902815631} Pt50 1.0 50 1
78 {} {0.160532808446 0.410264240528 0.23535803063} Pt51 1.0 51 1
78 {} {0.661809334619 0.161246618488 0.236982984078} Pt52 1.0 52 1
78 {} {0.161166384173 0.661490178189 0.235499105082} Pt53 1.0 53 1
78 {} {0.910950205614 0.911748431536 0.237157023021} Pt54 1.0 54 1
78 {} {0.909351576096 0.662320469054 0.235476397479} Pt55 1.0 55 1
78 {} {0.661037504797 0.911966168132 0.236954355685} Pt56 1.0 56 1
78 {} {0.161279566422 0.160971020984 0.236878063013} Pt57 1.0 57 1
78 {} {0.910837553833 0.41143122395 0.236630433261} Pt58 1.0 58 1
78 {} {0.911404408178 0.161314484936 0.237104903904} Pt59 1.0 59 1
78 {} {0.663065093783 0.410960573601 0.235856139801} Pt60 1.0 60 1
78 {} {0.411309053021 0.912082050227 0.236710255722} Pt61 1.0 61 1
78 {} {0.4114633196 0.664830860884 0.234000050837} Pt62 1.0 62 1
78 {} {0.161495781752 0.912013456335 0.236874198877} Pt63 1.0 63 1
78 {} {0.661330472413 0.661729521725 0.236576964525} Pt64 1.0 64 1
1 {} {0.53293724007 0.421036784483 0.325500424228} H1 1.0 65 1
1 {} {0.459466212773 0.56983809971 0.299362314598} H2 1.0 66 1
1 {} {0.246619548852 0.508460908851 0.329942851691} H3 1.0 67 1
1 {} {0.101579492142 0.644131603053 0.329580849761} H4 1.0 68 1
8 {} {0.437583800414 0.509501201856 0.320619118623} O1 1.0 69 1
8 {} {0.151514094127 0.548921447621 0.317892607391} O2 1.0 70 1
8 {} {0.597346403186 0.33278011023 0.38207152555} O3 1.0 71 1
8 {} {0.350544739719 0.456009764847 0.398113212229} O4 1.0 72 1
16 {} {0.478295198654 0.4637419916 0.397280999841} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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