#MD System 2.0

@Title neb3_max1_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 {} {0.66667197356 0.666672321031 -1.21247004749e-05} Pt1 1.0 1 1
78 {} {0.41667232271 0.916671909427 -1.21218818336e-05} Pt2 1.0 2 1
78 {} {0.416672636432 0.66667207154 -1.17742264281e-05} Pt3 1.0 3 1
78 {} {0.16667267848 0.916671782605 -1.29532031363e-05} Pt4 1.0 4 1
78 {} {0.91667045618 0.416670961288 -1.32452305767e-05} Pt5 1.0 5 1
78 {} {0.91666942512 0.166669016892 -1.38360881543e-05} Pt6 1.0 6 1
78 {} {0.666671907194 0.416672194221 -1.31405035102e-05} Pt7 1.0 7 1
78 {} {0.166671703982 0.166670154948 -1.30832173876e-05} Pt8 1.0 8 1
78 {} {0.916670289563 0.916676403033 -1.31616568557e-05} Pt9 1.0 9 1
78 {} {0.916670266992 0.666675697516 -1.29246474208e-05} Pt10 1.0 10 1
78 {} {0.666672304966 0.916672249285 -1.32887230178e-05} Pt11 1.0 11 1
78 {} {0.166671696386 0.666674594515 -1.22792418376e-05} Pt12 1.0 12 1
78 {} {0.666676878305 0.166669807999 -1.34741530626e-05} Pt13 1.0 13 1
78 {} {0.416675218673 0.416671382756 -1.24119157937e-05} Pt14 1.0 14 1
78 {} {0.416675812112 0.166670085385 -1.28916839712e-05} Pt15 1.0 15 1
78 {} {0.166672762798 0.416672204492 -1.39924665752e-05} Pt16 1.0 16 1
78 {} {0.750002593924 0.749997666861 0.0779093019972} Pt17 1.0 17 1
78 {} {0.750002347897 0.500004955013 0.0779090325874} Pt18 1.0 18 1
78 {} {0.500003365689 0.750000214665 0.0779115425558} Pt19 1.0 19 1
78 {} {1.49283180769e-05 0.499993239147 0.0779155185504} Pt20 1.0 20 1
78 {} {0.500000241235 6.39895492232e-07 0.0779089483121} Pt21 1.0 21 1
78 {} {0.249993849165 0.250012393277 0.0779144164916} Pt22 1.0 22 1
78 {} {0.250005647884 1.22138529485e-06 0.0779085505373} Pt23 1.0 23 1
78 {} {1.08054222885e-05 0.250008624937 0.0779120364361} Pt24 1.0 24 1
78 {} {0.50000146284 0.500006119709 0.0779087729666} Pt25 1.0 25 1
78 {} {0.250006195763 0.750000725679 0.0779088308186} Pt26 1.0 26 1
78 {} {0.249995869056 0.499995256445 0.0779139956997} Pt27 1.0 27 1
78 {} {8.76061130401e-06 0.74998847032 0.0779108873007} Pt28 1.0 28 1
78 {} {0.750008336053 0.249994658152 0.0779087397066} Pt29 1.0 29 1
78 {} {0.750004677977 4.75056637263e-06 0.0779090108248} Pt30 1.0 30 1
78 {} {0.499991568677 0.250005655295 0.077910510089} Pt31 1.0 31 1
78 {} {-1.5599954644e-06 4.69329700567e-06 0.0779086492668} Pt32 1.0 32 1
78 {} {0.332590635706 0.333073189296 0.156111774956} Pt33 1.0 33 1
78 {} {0.0841745440782 0.582047253579 0.156310806159} Pt34 1.0 34 1
78 {} {0.0844433999707 0.333472374408 0.156602334978} Pt35 1.0 35 1
78 {} {0.833595088473 0.582910313771 0.155684327501} Pt36 1.0 36 1
78 {} {0.584092500239 0.0829319621062 0.155455417888} Pt37 1.0 37 1
78 {} {0.584002911858 0.832782077206 0.155605624037} Pt38 1.0 38 1
78 {} {0.333941863178 0.0823641493337 0.155597164353} Pt39 1.0 39 1
78 {} {0.834023483128 0.832900499157 0.155424112486} Pt40 1.0 40 1
78 {} {0.583873465356 0.582540910827 0.155724735714} Pt41 1.0 41 1
78 {} {0.584532663448 0.332151000339 0.155241640392} Pt42 1.0 42 1
78 {} {0.333792128026 0.583268746687 0.155471267216} Pt43 1.0 43 1
78 {} {0.834173205107 0.332560790646 0.155447253445} Pt44 1.0 44 1
78 {} {0.333681985631 0.832762014665 0.155653501791} Pt45 1.0 45 1
78 {} {0.0834817965564 0.0830323008843 0.15543124649} Pt46 1.0 46 1
78 {} {0.0832727418648 0.833200384371 0.155345312643} Pt47 1.0 47 1
78 {} {0.833862560732 0.0827420828236 0.155820482891} Pt48 1.0 48 1
78 {} {0.419980943738 0.415125590536 0.233401699415} Pt49 1.0 49 1
78 {} {0.419702216104 0.162982184965 0.234518791381} Pt50 1.0 50 1
78 {} {0.167827646842 0.414678750232 0.237024516459} Pt51 1.0 51 1
78 {} {0.668174345163 0.165050983016 0.235224632501} Pt52 1.0 52 1
78 {} {0.167666241315 0.667505557623 0.234449308414} Pt53 1.0 53 1
78 {} {0.917553488341 0.915581564648 0.234994381973} Pt54 1.0 54 1
78 {} {0.915775823877 0.667087947323 0.234748902194} Pt55 1.0 55 1
78 {} {0.667923664271 0.915239851262 0.234898844424} Pt56 1.0 56 1
78 {} {0.167933744117 0.163102497833 0.234612979282} Pt57 1.0 57 1
78 {} {0.915516295516 0.415640634079 0.234755885566} Pt58 1.0 58 1
78 {} {0.917553129561 0.165329824233 0.234978246335} Pt59 1.0 59 1
78 {} {0.668012452588 0.415341071459 0.23505776072} Pt60 1.0 60 1
78 {} {0.418043345752 0.914680658019 0.234938661391} Pt61 1.0 61 1
78 {} {0.41793329174 0.665629234749 0.235344657681} Pt62 1.0 62 1
78 {} {0.167673576848 0.915290416739 0.234875359114} Pt63 1.0 63 1
78 {} {0.667203579736 0.665600821333 0.235026021308} Pt64 1.0 64 1
1 {} {0.474697784648 0.352936941912 0.330726857276} H1 1.0 65 1
1 {} {0.396240068183 0.509074183903 0.318593046099} H2 1.0 66 1
1 {} {0.252178578877 0.431253740225 0.32328169053} H3 1.0 67 1
1 {} {0.0860254497783 0.511140768357 0.32081400109} H4 1.0 68 1
8 {} {0.391357361041 0.440790650644 0.3389324986} O1 1.0 69 1
8 {} {0.169206456866 0.42206550104 0.313775376489} O2 1.0 70 1
8 {} {0.531335641554 0.46446868541 0.40384651027} O3 1.0 71 1
8 {} {0.284980046788 0.592415214883 0.430448807963} O4 1.0 72 1
16 {} {0.397326618238 0.47679396831 0.409222893994} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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