#MD System 2.0

@Title neb2_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 {} {0.666633810679 0.666671615087 -0.000114702287976} Pt1 1.0 1 1
78 {} {0.416654399243 0.916650541907 -0.000116282293028} Pt2 1.0 2 1
78 {} {0.416653936835 0.666672168066 -0.000114623373803} Pt3 1.0 3 1
78 {} {0.166644506457 0.916667072684 -0.000135608645881} Pt4 1.0 4 1
78 {} {0.916640510758 0.416652475384 -0.000106942415072} Pt5 1.0 5 1
78 {} {0.916623911381 0.166649481664 -0.000133817503447} Pt6 1.0 6 1
78 {} {0.66665214394 0.416653374834 -0.000133469944898} Pt7 1.0 7 1
78 {} {0.166637857335 0.166659530905 -0.000108691772571} Pt8 1.0 8 1
78 {} {0.916626335694 0.91669981281 -0.000130926804841} Pt9 1.0 9 1
78 {} {0.916629938492 0.666685027364 -0.000109649904844} Pt10 1.0 10 1
78 {} {0.666648311042 0.916666947786 -0.000131489162355} Pt11 1.0 11 1
78 {} {0.166641866159 0.666682357651 -0.00011094457347} Pt12 1.0 12 1
78 {} {0.666685610698 0.166645791452 -0.000133539931078} Pt13 1.0 13 1
78 {} {0.416668077867 0.416656637673 -0.00011099573422} Pt14 1.0 14 1
78 {} {0.416669308799 0.166646895397 -0.000108801674886} Pt15 1.0 15 1
78 {} {0.166644811576 0.416661454935 -0.000119536678244} Pt16 1.0 16 1
78 {} {0.749998152383 0.749941222076 0.077996212603} Pt17 1.0 17 1
78 {} {0.75000147786 0.500000672377 0.0779920165067} Pt18 1.0 18 1
78 {} {0.499996914508 0.749970905238 0.0780233888766} Pt19 1.0 19 1
78 {} {9.52352976996e-05 0.499910179926 0.0780696924162} Pt20 1.0 20 1
78 {} {0.499962366168 -2.56733291034e-05 0.0779937113648} Pt21 1.0 21 1
78 {} {0.249911262174 0.250069728523 0.0780592070991} Pt22 1.0 22 1
78 {} {0.250014756467 -1.05689178704e-05 0.0779859149031} Pt23 1.0 23 1
78 {} {8.27922359166e-05 0.250062855168 0.0780333079528} Pt24 1.0 24 1
78 {} {0.499984279539 0.500011165072 0.0779834072878} Pt25 1.0 25 1
78 {} {0.250008759865 0.749984055596 0.0779874755264} Pt26 1.0 26 1
78 {} {0.249932364873 0.499930037107 0.0780400642227} Pt27 1.0 27 1
78 {} {4.69907294924e-05 0.749854876781 0.0780067634399} Pt28 1.0 28 1
78 {} {0.750043760336 0.249939227203 0.0779899789771} Pt29 1.0 29 1
78 {} {0.749997543223 8.5414405306e-06 0.0779894395385} Pt30 1.0 30 1
78 {} {0.499867311956 0.250025913254 0.0780046357887} Pt31 1.0 31 1
78 {} {-2.93817353743e-05 1.75847871727e-05 0.0779805775251} Pt32 1.0 32 1
78 {} {0.332564290535 0.333066798911 0.156135006734} Pt33 1.0 33 1
78 {} {0.0841527618994 0.582046058255 0.156336454205} Pt34 1.0 34 1
78 {} {0.084424651056 0.333466773454 0.156638479184} Pt35 1.0 35 1
78 {} {0.833578284111 0.582892886044 0.155718893216} Pt36 1.0 36 1
78 {} {0.584063132817 0.0829327566619 0.155487347042} Pt37 1.0 37 1
78 {} {0.583985374816 0.832783085663 0.155632619129} Pt38 1.0 38 1
78 {} {0.333913998782 0.0823657648495 0.15563375321} Pt39 1.0 39 1
78 {} {0.834001698128 0.832895710906 0.155453614759} Pt40 1.0 40 1
78 {} {0.583862979719 0.582513012888 0.155749462397} Pt41 1.0 41 1
78 {} {0.584507310881 0.332137532327 0.155269358571} Pt42 1.0 42 1
78 {} {0.333770109042 0.583252549616 0.155497764592} Pt43 1.0 43 1
78 {} {0.834153241654 0.332546446515 0.155482098574} Pt44 1.0 44 1
78 {} {0.333643195723 0.832763959932 0.155679179859} Pt45 1.0 45 1
78 {} {0.083456715663 0.0830308775554 0.155462699694} Pt46 1.0 46 1
78 {} {0.0832440462655 0.83319617433 0.155372790971} Pt47 1.0 47 1
78 {} {0.83384001138 0.0827421647668 0.155845392279} Pt48 1.0 48 1
78 {} {0.41992982091 0.415133706928 0.233399185529} Pt49 1.0 49 1
78 {} {0.419643005996 0.163010921415 0.234530843973} Pt50 1.0 50 1
78 {} {0.167794786486 0.414676058346 0.236975437227} Pt51 1.0 51 1
78 {} {0.668141002826 0.165055289504 0.235227619984} Pt52 1.0 52 1
78 {} {0.167646708995 0.667466766536 0.234455899163} Pt53 1.0 53 1
78 {} {0.917523934199 0.915592514101 0.234989585644} Pt54 1.0 54 1
78 {} {0.915764912472 0.667068503658 0.234750870051} Pt55 1.0 55 1
78 {} {0.667889643473 0.915237168236 0.23489544858} Pt56 1.0 56 1
78 {} {0.167905544187 0.163127481757 0.234628406783} Pt57 1.0 57 1
78 {} {0.915512754226 0.415631083337 0.234763951734} Pt58 1.0 58 1
78 {} {0.917518287989 0.165317832974 0.234979999958} Pt59 1.0 59 1
78 {} {0.667967577283 0.415342109574 0.235057668496} Pt60 1.0 60 1
78 {} {0.418007873414 0.914678409848 0.234936308166} Pt61 1.0 61 1
78 {} {0.417903495114 0.665606647379 0.235353932245} Pt62 1.0 62 1
78 {} {0.167652669792 0.915282489143 0.234869511815} Pt63 1.0 63 1
78 {} {0.667174334131 0.665593745817 0.235022975912} Pt64 1.0 64 1
1 {} {0.475305742743 0.352806097099 0.330576150619} H1 1.0 65 1
1 {} {0.396509535537 0.509668162699 0.318331734873} H2 1.0 66 1
1 {} {0.251834786139 0.431404305713 0.323180813145} H3 1.0 67 1
1 {} {0.0859687878959 0.511575219752 0.32082109197} H4 1.0 68 1
8 {} {0.390809753391 0.440721951739 0.338031934647} O1 1.0 69 1
8 {} {0.169071907503 0.422297497509 0.313839625827} O2 1.0 70 1
8 {} {0.532196211829 0.465209097567 0.403980685426} O3 1.0 71 1
8 {} {0.283593974209 0.594739220537 0.430311472053} O4 1.0 72 1
16 {} {0.399465411554 0.473132673304 0.410259535333} 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} {11.0868999899 11.0868999899 29.0524100202 90 90 60.0000000202} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999899 0 0} {5.54344999156 9.60153704243 0} {0 0 29.0524100202}} {{0.090196538339 0 0} {-0.0520749956475 0.104149991359 0} {0 0 0.0344205523502}}
@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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