#MD System 2.0

@Title neb1_max2_image05

@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 {} {0.660804043912 0.662988998939 0.000686683771096} Pt1 1.0 1 1
78 {} {0.411031713787 0.913050412136 0.000587480868095} Pt2 1.0 2 1
78 {} {0.410957992869 0.663087507482 0.000674423095178} Pt3 1.0 3 1
78 {} {0.160786845665 0.913078297486 0.000939967457141} Pt4 1.0 4 1
78 {} {0.910784811293 0.412896375707 0.000720711898049} Pt5 1.0 5 1
78 {} {0.911108653962 0.162722025034 0.00106581274979} Pt6 1.0 6 1
78 {} {0.661018020029 0.412894974581 0.00077510153099} Pt7 1.0 7 1
78 {} {0.160936646348 0.163025064374 0.000664596903428} Pt8 1.0 8 1
78 {} {0.910873469487 0.913015720864 0.00112855084239} Pt9 1.0 9 1
78 {} {0.910596437063 0.663165490357 0.000589474239821} Pt10 1.0 10 1
78 {} {0.660760888111 0.912997477372 0.000830422854642} Pt11 1.0 11 1
78 {} {0.1608510108 0.66304238892 0.00057622997506} Pt12 1.0 12 1
78 {} {0.66098816994 0.162765647786 0.000924210982108} Pt13 1.0 13 1
78 {} {0.411103167905 0.412840692253 0.000720732726867} Pt14 1.0 14 1
78 {} {0.411049209786 0.162797826118 0.00085275287025} Pt15 1.0 15 1
78 {} {0.160940644479 0.412867500986 0.00052524466787} Pt16 1.0 16 1
78 {} {0.744400706601 0.74577379007 0.0797555202468} Pt17 1.0 17 1
78 {} {0.744670813285 0.495438092521 0.0797599736602} Pt18 1.0 18 1
78 {} {0.494357792328 0.746138028066 0.0796618411336} Pt19 1.0 19 1
78 {} {-0.00553634659135 0.495732483823 0.079413044268} Pt20 1.0 20 1
78 {} {0.494533917582 -0.00427019636262 0.0799769162591} Pt21 1.0 21 1
78 {} {0.244629596863 0.245813273996 0.0796986993715} Pt22 1.0 22 1
78 {} {0.244538037512 -0.00379505102884 0.0796612745626} Pt23 1.0 23 1
78 {} {-0.00499811724344 0.245446879754 0.0799088639687} Pt24 1.0 24 1
78 {} {0.494494914178 0.495801270162 0.0796297910702} Pt25 1.0 25 1
78 {} {0.244320325477 0.745809114749 0.079714803904} Pt26 1.0 26 1
78 {} {0.244474142814 0.495660561421 0.0794230043336} Pt27 1.0 27 1
78 {} {-0.00535948468152 0.745549331837 0.0797979957495} Pt28 1.0 28 1
78 {} {0.744959578147 0.24527830796 0.0799164683752} Pt29 1.0 29 1
78 {} {0.744453177552 -0.00432897883302 0.0800894579264} Pt30 1.0 30 1
78 {} {0.494560953702 0.24562566436 0.0798808241958} Pt31 1.0 31 1
78 {} {-0.00502145759009 -0.00502705043711 0.0804119424606} Pt32 1.0 32 1
78 {} {0.328376589462 0.328206451602 0.157286049526} Pt33 1.0 33 1
78 {} {0.0778944961469 0.578246680035 0.15679932882} Pt34 1.0 34 1
78 {} {0.0777768608097 0.328213412853 0.157325693211} Pt35 1.0 35 1
78 {} {0.827891694948 0.578009848382 0.157203275913} Pt36 1.0 36 1
78 {} {0.578124313155 0.0787141680695 0.157831553065} Pt37 1.0 37 1
78 {} {0.577990532493 0.828580937155 0.157632991166} Pt38 1.0 38 1
78 {} {0.327839333438 0.0788244342694 0.157653056746} Pt39 1.0 39 1
78 {} {0.827728115007 0.82906646852 0.157554027219} Pt40 1.0 40 1
78 {} {0.578354224083 0.578324579096 0.157273689616} Pt41 1.0 41 1
78 {} {0.579056638644 0.328174742855 0.157367743659} Pt42 1.0 42 1
78 {} {0.328082181395 0.578514313867 0.157051725677} Pt43 1.0 43 1
78 {} {0.828408302903 0.327785244908 0.157677986433} Pt44 1.0 44 1
78 {} {0.327594170519 0.829491501997 0.157229692723} Pt45 1.0 45 1
78 {} {0.0779368934018 0.0783881575661 0.15782495881} Pt46 1.0 46 1
78 {} {0.0785725810891 0.827526524008 0.158218020012} Pt47 1.0 47 1
78 {} {0.828375704508 0.0782148936541 0.15800552683} Pt48 1.0 48 1
78 {} {0.413005005454 0.409786533087 0.235692111682} Pt49 1.0 49 1
78 {} {0.411740586782 0.160810470793 0.236877814758} Pt50 1.0 50 1
78 {} {0.160771933872 0.409481591503 0.235243028375} Pt51 1.0 51 1
78 {} {0.661707508115 0.161129642701 0.237107499468} Pt52 1.0 52 1
78 {} {0.161638802391 0.66025183117 0.236243742012} Pt53 1.0 53 1
78 {} {0.910905264667 0.911567234597 0.237213413208} Pt54 1.0 54 1
78 {} {0.909316586714 0.662025752641 0.235459934592} Pt55 1.0 55 1
78 {} {0.660999217855 0.911751733294 0.236966109123} Pt56 1.0 56 1
78 {} {0.16126297075 0.160651670986 0.236882978781} Pt57 1.0 57 1
78 {} {0.910666459096 0.411145130323 0.23663919972} Pt58 1.0 58 1
78 {} {0.911218286013 0.161239081716 0.237159174831} Pt59 1.0 59 1
78 {} {0.661721225799 0.411198736249 0.237015358249} Pt60 1.0 60 1
78 {} {0.411341794832 0.911544248266 0.236728340487} Pt61 1.0 61 1
78 {} {0.412234745643 0.662037009883 0.235661239692} Pt62 1.0 62 1
78 {} {0.161765266914 0.911545799906 0.236927035089} Pt63 1.0 63 1
78 {} {0.661273546303 0.66154618317 0.236656660883} Pt64 1.0 64 1
1 {} {0.581303799002 0.357210615394 0.330795667792} H1 1.0 65 1
1 {} {0.466982982489 0.550656689321 0.305858800237} H2 1.0 66 1
1 {} {0.243926720105 0.508973677133 0.331242438331} H3 1.0 67 1
1 {} {0.102286213182 0.645717307394 0.330424145504} H4 1.0 68 1
8 {} {0.406427097732 0.565494341487 0.334110630708} O1 1.0 69 1
8 {} {0.151016642459 0.553214828524 0.316281978307} O2 1.0 70 1
8 {} {0.597518407008 0.342220395879 0.365130382159} O3 1.0 71 1
8 {} {0.345004367569 0.46021279323 0.394127021695} O4 1.0 72 1
16 {} {0.46205579051 0.482741843159 0.384438555329} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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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