#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 {} {0.66664827085 0.666686466464 -0.000144587657705} Pt1 1.0 1 1
78 {} {0.416671645468 0.916662523703 -0.000146435965329} Pt2 1.0 2 1
78 {} {0.416672066776 0.666686832184 -0.000143159106584} Pt3 1.0 3 1
78 {} {0.166661711416 0.916679685591 -0.000168105739133} Pt4 1.0 4 1
78 {} {0.916654331567 0.416663631576 -0.000138868823551} Pt5 1.0 5 1
78 {} {0.916635421373 0.166657178215 -0.000168303689644} Pt6 1.0 6 1
78 {} {0.666668398547 0.416666340701 -0.000166492330596} Pt7 1.0 7 1
78 {} {0.166652563928 0.166669827321 -0.000141483263518} Pt8 1.0 8 1
78 {} {0.916640026666 0.916721048316 -0.000162901543615} Pt9 1.0 9 1
78 {} {0.916643725122 0.666704446576 -0.000139475984059} Pt10 1.0 10 1
78 {} {0.666665638362 0.916681780713 -0.000164481774451} Pt11 1.0 11 1
78 {} {0.166657980596 0.666700671468 -0.000138803643635} Pt12 1.0 12 1
78 {} {0.666711180694 0.166655525029 -0.000167350052612} Pt13 1.0 13 1
78 {} {0.416690016119 0.416669825021 -0.000139833593421} Pt14 1.0 14 1
78 {} {0.416692147626 0.166657389732 -0.000139843330637} Pt15 1.0 15 1
78 {} {0.166661841163 0.416675876067 -0.000153196648823} Pt16 1.0 16 1
78 {} {0.750018016466 0.749943652994 0.07801667333} Pt17 1.0 17 1
78 {} {0.750020717102 0.500017035372 0.0780118426519} Pt18 1.0 18 1
78 {} {0.500016857359 0.749979205198 0.0780505350547} Pt19 1.0 19 1
78 {} {0.000138339333826 0.499904111304 0.0781040301389} Pt20 1.0 20 1
78 {} {0.499975553748 -1.59327608599e-05 0.0780129465879} Pt21 1.0 21 1
78 {} {0.249911960285 0.250100366357 0.0780898476363} Pt22 1.0 22 1
78 {} {0.250038407237 -1.27755407957e-07 0.0780041964126} Pt23 1.0 23 1
78 {} {0.000118959297643 0.250088398366 0.0780580001512} Pt24 1.0 24 1
78 {} {0.500000199137 0.500030354047 0.0780040157241} Pt25 1.0 25 1
78 {} {0.250033817923 0.749992396361 0.0780087873909} Pt26 1.0 26 1
78 {} {0.249936950525 0.499927239112 0.0780725316383} Pt27 1.0 27 1
78 {} {8.07412186837e-05 0.749833820469 0.0780327145313} Pt28 1.0 28 1
78 {} {0.750074115856 0.249936897296 0.078008757526} Pt29 1.0 29 1
78 {} {0.750020490457 2.40824240526e-05 0.0780092553186} Pt30 1.0 30 1
78 {} {0.499859575661 0.250047087611 0.0780279153495} Pt31 1.0 31 1
78 {} {-1.63747798103e-05 3.2054518206e-05 0.0779997232376} Pt32 1.0 32 1
78 {} {0.332585591744 0.333080121317 0.156129461021} Pt33 1.0 33 1
78 {} {0.0841780152523 0.582044985422 0.156334262721} Pt34 1.0 34 1
78 {} {0.0844409750404 0.333472447671 0.156623738321} Pt35 1.0 35 1
78 {} {0.833600537349 0.582901970739 0.155713404035} Pt36 1.0 36 1
78 {} {0.584083568658 0.0829433802208 0.155482803654} Pt37 1.0 37 1
78 {} {0.584005447779 0.832795058892 0.155627608495} Pt38 1.0 38 1
78 {} {0.333933049364 0.0823794633322 0.155627342238} Pt39 1.0 39 1
78 {} {0.834024056186 0.832901523522 0.15545130825} Pt40 1.0 40 1
78 {} {0.583882197057 0.58252039489 0.155745995392} Pt41 1.0 41 1
78 {} {0.584525667679 0.332145975663 0.15526767466} Pt42 1.0 42 1
78 {} {0.333789676899 0.583254798988 0.155498035891} Pt43 1.0 43 1
78 {} {0.834170921024 0.332554426832 0.155477151109} Pt44 1.0 44 1
78 {} {0.333659470554 0.832773174668 0.155675881306} Pt45 1.0 45 1
78 {} {0.0834734557704 0.0830390034154 0.155457262142} Pt46 1.0 46 1
78 {} {0.083265104819 0.833199053221 0.155373031541} Pt47 1.0 47 1
78 {} {0.833859534513 0.0827510683541 0.155841437679} Pt48 1.0 48 1
78 {} {0.419948166981 0.415147783803 0.233415897407} Pt49 1.0 49 1
78 {} {0.419668774238 0.163015765645 0.234523501901} Pt50 1.0 50 1
78 {} {0.167834389325 0.414673322361 0.236944729126} Pt51 1.0 51 1
78 {} {0.668168375006 0.165059449092 0.23522063981} Pt52 1.0 52 1
78 {} {0.167676854663 0.667456412227 0.234458513802} Pt53 1.0 53 1
78 {} {0.917548937496 0.915597129234 0.234983350907} Pt54 1.0 54 1
78 {} {0.915797871061 0.667063285168 0.234745778748} Pt55 1.0 55 1
78 {} {0.66791437309 0.915239385874 0.234887106534} Pt56 1.0 56 1
78 {} {0.167930067871 0.163135609833 0.234616415674} Pt57 1.0 57 1
78 {} {0.915544328774 0.415635768524 0.23475319212} Pt58 1.0 58 1
78 {} {0.9175413018 0.165320873156 0.234971934205} Pt59 1.0 59 1
78 {} {0.667993068344 0.415347399344 0.235049934771} Pt60 1.0 60 1
78 {} {0.418030563226 0.914682487838 0.234928067845} Pt61 1.0 61 1
78 {} {0.417926120149 0.665612345925 0.23534997429} Pt62 1.0 62 1
78 {} {0.167676219589 0.915285121387 0.234862747256} Pt63 1.0 63 1
78 {} {0.667198461203 0.665598369485 0.235015062387} Pt64 1.0 64 1
1 {} {0.475120975089 0.352658853446 0.330676578046} H1 1.0 65 1
1 {} {0.396349630613 0.509687058331 0.31828536176} H2 1.0 66 1
1 {} {0.251666212758 0.431265724623 0.32318103801} H3 1.0 67 1
1 {} {0.0859488735021 0.511198072065 0.320840784294} H4 1.0 68 1
8 {} {0.390369590205 0.440646921686 0.337830222696} O1 1.0 69 1
8 {} {0.169142028869 0.42206350892 0.313838518938} O2 1.0 70 1
8 {} {0.532388851685 0.465611433238 0.40395145892} O3 1.0 71 1
8 {} {0.283634998942 0.594922496536 0.430285706112} O4 1.0 72 1
16 {} {0.398812600781 0.472958282804 0.410750011239} 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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