#MD System 2.0

@Title neb3_max1_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 {} {0.666701671795 0.666711550065 -0.000169682495992} Pt1 1.0 1 1
78 {} {0.41671245797 0.91669966582 -0.00016976886177} Pt2 1.0 2 1
78 {} {0.416716221831 0.666708009187 -0.000164610797164} Pt3 1.0 3 1
78 {} {0.166713124189 0.916702736153 -0.000182858777833} Pt4 1.0 4 1
78 {} {0.916687746198 0.416688559099 -0.000181767379137} Pt5 1.0 5 1
78 {} {0.916672047635 0.166666555653 -0.000194388952696} Pt6 1.0 6 1
78 {} {0.666706172889 0.416704241021 -0.000185130324671} Pt7 1.0 7 1
78 {} {0.166698138353 0.166683433692 -0.000180777544167} Pt8 1.0 8 1
78 {} {0.916683167329 0.916762572208 -0.000184267450453} Pt9 1.0 9 1
78 {} {0.916683721361 0.666752756119 -0.000176685059193} Pt10 1.0 10 1
78 {} {0.666710896484 0.9167093429 -0.000186759612808} Pt11 1.0 11 1
78 {} {0.166701488676 0.666739102015 -0.000167761587833} Pt12 1.0 12 1
78 {} {0.666770344415 0.166676365658 -0.000190022392636} Pt13 1.0 13 1
78 {} {0.416748988073 0.416696116885 -0.00016968166948} Pt14 1.0 14 1
78 {} {0.416756358386 0.16668076233 -0.000177285431474} Pt15 1.0 15 1
78 {} {0.166714585969 0.41670768619 -0.000195242343414} Pt16 1.0 16 1
78 {} {0.750052785551 0.749970070489 0.0780615758179} Pt17 1.0 17 1
78 {} {0.750050737045 0.500065508666 0.0780569051796} Pt18 1.0 18 1
78 {} {0.500056058447 0.75000952714 0.0780969232807} Pt19 1.0 19 1
78 {} {0.000211872874941 0.499912523447 0.078148289258} Pt20 1.0 20 1
78 {} {0.500010734908 1.67433677008e-05 0.0780562680099} Pt21 1.0 21 1
78 {} {0.249926903277 0.250167409881 0.0781311175379} Pt22 1.0 22 1
78 {} {0.250084182774 2.7180454301e-05 0.0780499253713} Pt23 1.0 23 1
78 {} {0.000166890795507 0.250129945614 0.0780993323911} Pt24 1.0 24 1
78 {} {0.500031490415 0.500082303084 0.0780552683976} Pt25 1.0 25 1
78 {} {0.250088983574 0.750015784269 0.078056967869} Pt26 1.0 26 1
78 {} {0.249955168773 0.499939730462 0.0781275175168} Pt27 1.0 27 1
78 {} {0.00013756203822 0.749832108669 0.078085826423} Pt28 1.0 28 1
78 {} {0.750125803307 0.249938665591 0.0780543065686} Pt29 1.0 29 1
78 {} {0.750072746614 6.43259551624e-05 0.0780586549052} Pt30 1.0 30 1
78 {} {0.499880739627 0.250089077952 0.078078520209} Pt31 1.0 31 1
78 {} {4.99854116964e-08 6.50117171705e-05 0.0780528080018} Pt32 1.0 32 1
78 {} {0.332632932601 0.333114161438 0.156077755802} Pt33 1.0 33 1
78 {} {0.0842390961064 0.582029074498 0.156285593459} Pt34 1.0 34 1
78 {} {0.0844900441075 0.333498184083 0.156545988259} Pt35 1.0 35 1
78 {} {0.833665183485 0.58292117252 0.15566286488} Pt36 1.0 36 1
78 {} {0.584133510275 0.0829631616967 0.155446079672} Pt37 1.0 37 1
78 {} {0.58405083442 0.832816398294 0.155589419353} Pt38 1.0 38 1
78 {} {0.333977920136 0.0824201590697 0.155575901085} Pt39 1.0 39 1
78 {} {0.834079272919 0.832910050708 0.155420749408} Pt40 1.0 40 1
78 {} {0.58392863892 0.582552859759 0.155709999924} Pt41 1.0 41 1
78 {} {0.58456262069 0.332176302393 0.155244037069} Pt42 1.0 42 1
78 {} {0.333835363963 0.583249575453 0.155469979743} Pt43 1.0 43 1
78 {} {0.834218892818 0.332578147934 0.155435087603} Pt44 1.0 44 1
78 {} {0.333711416805 0.832793775496 0.155640961644} Pt45 1.0 45 1
78 {} {0.0835165380571 0.0830622926525 0.155416962719} Pt46 1.0 46 1
78 {} {0.0833213374445 0.833203301988 0.155349702673} Pt47 1.0 47 1
78 {} {0.833904857054 0.0827716497856 0.155810992825} Pt48 1.0 48 1
78 {} {0.420009888807 0.415187173473 0.233477920095} Pt49 1.0 49 1
78 {} {0.419740973008 0.163019051047 0.23449302927} Pt50 1.0 50 1
78 {} {0.167959645509 0.414655773251 0.236869766848} Pt51 1.0 51 1
78 {} {0.668237104858 0.165070761045 0.235196104975} Pt52 1.0 52 1
78 {} {0.167758131815 0.66744442924 0.234451521113} Pt53 1.0 53 1
78 {} {0.917612338748 0.915601550469 0.234963835458} Pt54 1.0 54 1
78 {} {0.915872777852 0.66705426789 0.23472493159} Pt55 1.0 55 1
78 {} {0.667982098111 0.915241003342 0.234863109195} Pt56 1.0 56 1
78 {} {0.167994495541 0.163143063975 0.23457295627} Pt57 1.0 57 1
78 {} {0.915617708991 0.415650429895 0.234716832278} Pt58 1.0 58 1
78 {} {0.917604829059 0.165330386301 0.23494374739} Pt59 1.0 59 1
78 {} {0.668053981193 0.415357179779 0.235024739009} Pt60 1.0 60 1
78 {} {0.418096169508 0.914691960625 0.234903844617} Pt61 1.0 61 1
78 {} {0.417986790093 0.665623393065 0.235327785893} Pt62 1.0 62 1
78 {} {0.167733652535 0.915295646768 0.234843703531} Pt63 1.0 63 1
78 {} {0.66726347576 0.665611185746 0.234992288017} Pt64 1.0 64 1
1 {} {0.474800396798 0.352002630948 0.331006566416} H1 1.0 65 1
1 {} {0.395868613453 0.50988411799 0.318168315254} H2 1.0 66 1
1 {} {0.251472043995 0.430974323125 0.323284853951} H3 1.0 67 1
1 {} {0.0860669242132 0.510220055187 0.320872296896} H4 1.0 68 1
8 {} {0.389659638424 0.44042922687 0.337411385979} O1 1.0 69 1
8 {} {0.16952009922 0.421509656827 0.313829527718} O2 1.0 70 1
8 {} {0.531778817927 0.466109078567 0.403754785994} O3 1.0 71 1
8 {} {0.282469881013 0.596460600332 0.430949279058} O4 1.0 72 1
16 {} {0.398505404136 0.472076822816 0.411062660763} 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} {11.0868999916 11.0868999916 29.0524100168 90 90 60.0000000168} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999916 0 0} {5.54344999297 9.60153704356 0} {0 0 29.0524100168}} {{0.0901965383252 0 0} {-0.0520749956467 0.104149991347 0} {0 0 0.0344205523542}}
@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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