#MD System 2.0

@Title neb1_max2_image01

@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 {} {0.660956721166 0.663100516711 0.000608996150674} Pt1 1.0 1 1
78 {} {0.411150986704 0.913041278144 0.000462508256942} Pt2 1.0 2 1
78 {} {0.41108739566 0.663129927137 0.000485580124399} Pt3 1.0 3 1
78 {} {0.160868903758 0.913163088602 0.000675612444835} Pt4 1.0 4 1
78 {} {0.911042659614 0.412905070635 0.000651662119178} Pt5 1.0 5 1
78 {} {0.91131063016 0.162739748822 0.000953031248526} Pt6 1.0 6 1
78 {} {0.661227387076 0.412873149198 0.000622143502958} Pt7 1.0 7 1
78 {} {0.161188225927 0.163164453533 0.000794602686726} Pt8 1.0 8 1
78 {} {0.910938652066 0.91304552317 0.000828371202012} Pt9 1.0 9 1
78 {} {0.910682266001 0.663172769678 0.000490014348089} Pt10 1.0 10 1
78 {} {0.660994890645 0.912891609804 0.000698548610286} Pt11 1.0 11 1
78 {} {0.160860063119 0.663111892992 0.000377855840387} Pt12 1.0 12 1
78 {} {0.661200137011 0.162632781661 0.000825230938566} Pt13 1.0 13 1
78 {} {0.411244439919 0.41277287309 0.000521815615918} Pt14 1.0 14 1
78 {} {0.411145633715 0.162844220245 0.000948659661758} Pt15 1.0 15 1
78 {} {0.161102754514 0.412818731907 0.000617595479046} Pt16 1.0 16 1
78 {} {0.744583013233 0.745940419299 0.0797618689868} Pt17 1.0 17 1
78 {} {0.745021926874 0.495720633092 0.0795813256622} Pt18 1.0 18 1
78 {} {0.494665971777 0.746316257923 0.0795205960722} Pt19 1.0 19 1
78 {} {-0.00529098360415 0.495949756028 0.0795084939892} Pt20 1.0 20 1
78 {} {0.494785319716 -0.00410720938391 0.0799202877731} Pt21 1.0 21 1
78 {} {0.245153328431 0.246477319793 0.0801546861059} Pt22 1.0 22 1
78 {} {0.244687837781 -0.00331682644966 0.0795495036305} Pt23 1.0 23 1
78 {} {-0.00464025216669 0.2460138772 0.0799523736333} Pt24 1.0 24 1
78 {} {0.494860545179 0.495854237084 0.0792996196303} Pt25 1.0 25 1
78 {} {0.244469418896 0.746121368881 0.0792977024562} Pt26 1.0 26 1
78 {} {0.244768485374 0.495828571189 0.0793396160553} Pt27 1.0 27 1
78 {} {-0.00543854173902 0.745832797951 0.079521200078} Pt28 1.0 28 1
78 {} {0.744992455852 0.245612349984 0.0797449659754} Pt29 1.0 29 1
78 {} {0.744502962656 -0.00406971884498 0.0799752935185} Pt30 1.0 30 1
78 {} {0.494666281916 0.24600502009 0.0798934762531} Pt31 1.0 31 1
78 {} {-0.00518347536738 -0.00417572657247 0.0800678888469} Pt32 1.0 32 1
78 {} {0.328665089741 0.329286614057 0.157852725922} Pt33 1.0 33 1
78 {} {0.077942970126 0.578842869079 0.156736052849} Pt34 1.0 34 1
78 {} {0.0786256837198 0.328977819128 0.15780289428} Pt35 1.0 35 1
78 {} {0.828173544538 0.578493327901 0.157268416123} Pt36 1.0 36 1
78 {} {0.578053198464 0.0790650381978 0.157857742923} Pt37 1.0 37 1
78 {} {0.578038776034 0.829226667103 0.157601946347} Pt38 1.0 38 1
78 {} {0.328015395852 0.0795272437752 0.157772895014} Pt39 1.0 39 1
78 {} {0.827893873456 0.829621029473 0.157422616042} Pt40 1.0 40 1
78 {} {0.578945948738 0.578921381628 0.156812392715} Pt41 1.0 41 1
78 {} {0.579039407861 0.328582114356 0.157033690386} Pt42 1.0 42 1
78 {} {0.328537625488 0.579295786425 0.156377010771} Pt43 1.0 43 1
78 {} {0.829585927656 0.327815755473 0.157274180406} Pt44 1.0 44 1
78 {} {0.32702949696 0.831186171532 0.156673707405} Pt45 1.0 45 1
78 {} {0.0781801493157 0.0794040953047 0.157795534637} Pt46 1.0 46 1
78 {} {0.0779167516315 0.82957142597 0.157295352019} Pt47 1.0 47 1
78 {} {0.828380041713 0.0789789825929 0.157818701583} Pt48 1.0 48 1
78 {} {0.411676941511 0.411983373059 0.235345284513} Pt49 1.0 49 1
78 {} {0.411670370998 0.161208682381 0.237126274985} Pt50 1.0 50 1
78 {} {0.159550053396 0.412750059874 0.236309847713} Pt51 1.0 51 1
78 {} {0.662014190815 0.161713543192 0.236798906201} Pt52 1.0 52 1
78 {} {0.160919987091 0.663956863731 0.234595356628} Pt53 1.0 53 1
78 {} {0.911132689148 0.912457985624 0.237018284445} Pt54 1.0 54 1
78 {} {0.909703181551 0.663249106138 0.235611082909} Pt55 1.0 55 1
78 {} {0.661296264361 0.912425061642 0.236997113956} Pt56 1.0 56 1
78 {} {0.161381758185 0.161796543265 0.237110957288} Pt57 1.0 57 1
78 {} {0.911171061946 0.412102903867 0.236711281602} Pt58 1.0 58 1
78 {} {0.911705008392 0.161850783947 0.237104012423} Pt59 1.0 59 1
78 {} {0.663886256133 0.411896017472 0.235357039447} Pt60 1.0 60 1
78 {} {0.411368593655 0.912965489933 0.236749919835} Pt61 1.0 61 1
78 {} {0.411965467001 0.665753142752 0.234242904014} Pt62 1.0 62 1
78 {} {0.161511706821 0.912911795605 0.236730401883} Pt63 1.0 63 1
78 {} {0.661628424721 0.662589762404 0.236644239053} Pt64 1.0 64 1
1 {} {0.538372084681 0.407395229014 0.319427012866} H1 1.0 65 1
1 {} {0.452562800322 0.559720238238 0.302355321234} H2 1.0 66 1
1 {} {0.250598108527 0.503674134907 0.326801325293} H3 1.0 67 1
1 {} {0.104527621003 0.634587889184 0.325550448583} H4 1.0 68 1
8 {} {0.441254226669 0.482216489248 0.315908523157} O1 1.0 69 1
8 {} {0.152036095676 0.533420824505 0.321901598184} O2 1.0 70 1
8 {} {0.596740190826 0.383510035843 0.382982178185} O3 1.0 71 1
8 {} {0.335205231585 0.514127018371 0.397873353189} O4 1.0 72 1
16 {} {0.475655877047 0.405849382402 0.409481743827} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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