#MD System 2.0

@Title neb2_max2_image02

@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 {} {0.660853075303 0.662979352567 0.000647428177057} Pt1 1.0 1 1
78 {} {0.411064983278 0.91302371641 0.000563929902551} Pt2 1.0 2 1
78 {} {0.410984175766 0.663081863307 0.000602016641233} Pt3 1.0 3 1
78 {} {0.160820582459 0.913058603374 0.000879685884333} Pt4 1.0 4 1
78 {} {0.910852769668 0.412892491691 0.000688387922821} Pt5 1.0 5 1
78 {} {0.911145438604 0.162712115695 0.00105127638519} Pt6 1.0 6 1
78 {} {0.66105723032 0.412871357794 0.000716318848014} Pt7 1.0 7 1
78 {} {0.160984204054 0.16303223214 0.000697641248442} Pt8 1.0 8 1
78 {} {0.910920188988 0.912999119111 0.00107257916125} Pt9 1.0 9 1
78 {} {0.910644170101 0.663148689843 0.000559735085341} Pt10 1.0 10 1
78 {} {0.660830413017 0.912962620816 0.000808143238973} Pt11 1.0 11 1
78 {} {0.160880932279 0.663048918363 0.000524089785418} Pt12 1.0 12 1
78 {} {0.661038743114 0.162744738447 0.000897419544642} Pt13 1.0 13 1
78 {} {0.411136045017 0.4128176959 0.000653672217327} Pt14 1.0 14 1
78 {} {0.41108110888 0.162780090223 0.00083593041893} Pt15 1.0 15 1
78 {} {0.160970463675 0.412866290601 0.000492308061802} Pt16 1.0 16 1
78 {} {0.74444879905 0.745796547007 0.079733728055} Pt17 1.0 17 1
78 {} {0.744720004956 0.495487099131 0.0796927640523} Pt18 1.0 18 1
78 {} {0.494475700089 0.746116564275 0.0795903152485} Pt19 1.0 19 1
78 {} {-0.0054821979355 0.495762521003 0.0794042528469} Pt20 1.0 20 1
78 {} {0.494579657213 -0.00421725367097 0.079945455166} Pt21 1.0 21 1
78 {} {0.244710465452 0.24594115659 0.0797371983671} Pt22 1.0 22 1
78 {} {0.244545582251 -0.00374840955335 0.0796292413721} Pt23 1.0 23 1
78 {} {-0.0050369651064 0.245590709168 0.0799055022796} Pt24 1.0 24 1
78 {} {0.494530170993 0.495794290012 0.079522479199} Pt25 1.0 25 1
78 {} {0.244371850923 0.745796758291 0.0796188805699} Pt26 1.0 26 1
78 {} {0.244485858051 0.495687661038 0.0793499282634} Pt27 1.0 27 1
78 {} {-0.0053783799034 0.745599874853 0.0797360261764} Pt28 1.0 28 1
78 {} {0.744881962781 0.24538934229 0.0798900367552} Pt29 1.0 29 1
78 {} {0.744478935331 -0.00428343506588 0.0800592464521} Pt30 1.0 30 1
78 {} {0.494598536427 0.245683913319 0.0798374980181} Pt31 1.0 31 1
78 {} {-0.00507058720179 -0.00487525846203 0.0803401302608} Pt32 1.0 32 1
78 {} {0.328357569205 0.328249605234 0.157243860871} Pt33 1.0 33 1
78 {} {0.0778240024117 0.578342229425 0.156743809087} Pt34 1.0 34 1
78 {} {0.0778547571552 0.328308211761 0.15736129634} Pt35 1.0 35 1
78 {} {0.827922437965 0.578118079504 0.157174425074} Pt36 1.0 36 1
78 {} {0.578139845748 0.0787558980026 0.157808241337} Pt37 1.0 37 1
78 {} {0.578016878643 0.828705928093 0.157586413292} Pt38 1.0 38 1
78 {} {0.327859819719 0.0789444346963 0.157635257104} Pt39 1.0 39 1
78 {} {0.827732555539 0.829179250888 0.157512054209} Pt40 1.0 40 1
78 {} {0.578585474901 0.578350821565 0.157049274725} Pt41 1.0 41 1
78 {} {0.578985216933 0.32821269987 0.157244747766} Pt42 1.0 42 1
78 {} {0.328044207634 0.578551150748 0.156786249446} Pt43 1.0 43 1
78 {} {0.8286678023 0.327769826379 0.157538857822} Pt44 1.0 44 1
78 {} {0.327343209579 0.830110216997 0.156950353074} Pt45 1.0 45 1
78 {} {0.0779200870067 0.0785727257415 0.157788276472} Pt46 1.0 46 1
78 {} {0.0784182681829 0.827928941727 0.158007720796} Pt47 1.0 47 1
78 {} {0.828336831956 0.0783553178915 0.157952959086} Pt48 1.0 48 1
78 {} {0.41248841752 0.409936729939 0.235255246387} Pt49 1.0 49 1
78 {} {0.411746256508 0.160764064939 0.236875049362} Pt50 1.0 50 1
78 {} {0.160606561844 0.409969358989 0.235314290876} Pt51 1.0 51 1
78 {} {0.661766115578 0.161233752758 0.237039855892} Pt52 1.0 52 1
78 {} {0.161342870925 0.660992514966 0.235800088464} Pt53 1.0 53 1
78 {} {0.910918408116 0.911699956441 0.237158910446} Pt54 1.0 54 1
78 {} {0.909319642478 0.662204065053 0.235461497703} Pt55 1.0 55 1
78 {} {0.661014997123 0.911883013621 0.23694127319} Pt56 1.0 56 1
78 {} {0.161274790497 0.160839855701 0.236860367543} Pt57 1.0 57 1
78 {} {0.910793836413 0.411322511806 0.236616191494} Pt58 1.0 58 1
78 {} {0.911352151255 0.16129865989 0.23709747256} Pt59 1.0 59 1
78 {} {0.662366545425 0.411070920005 0.236454355738} Pt60 1.0 60 1
78 {} {0.411333801634 0.9119410779 0.236705084955} Pt61 1.0 61 1
78 {} {0.411748891766 0.663763414393 0.23457284635} Pt62 1.0 62 1
78 {} {0.161553452788 0.911869381517 0.236879519236} Pt63 1.0 63 1
78 {} {0.661332123837 0.661675755119 0.23660585848} Pt64 1.0 64 1
1 {} {0.546458365552 0.39901959212 0.328562815385} H1 1.0 65 1
1 {} {0.463976001031 0.566598877552 0.301388486572} H2 1.0 66 1
1 {} {0.245712240147 0.508858142804 0.330491144509} H3 1.0 67 1
1 {} {0.101230707677 0.644932467757 0.330045264063} H4 1.0 68 1
8 {} {0.432175658908 0.519633975519 0.327071525211} O1 1.0 69 1
8 {} {0.151005460612 0.550728733254 0.31738075103} O2 1.0 70 1
8 {} {0.595841660944 0.340580556966 0.373778477319} O3 1.0 71 1
8 {} {0.346891800275 0.45862077047 0.397148289822} O4 1.0 72 1
16 {} {0.472780488925 0.469883977145 0.392209689056} 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} {11.0868989394 11.0868989394 29.0524121212 90 90 60.0000021212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989394 0 0} {5.54344911423 9.60153633594 0} {0 0 29.0524121212}} {{0.0901965468853 0 0} {-0.0520749961718 0.104149999022 0} {0 0 0.034420549861}}
@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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