#MD System 2.0

@Title neb2_max1_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 {} {0.666571114025 0.666662989654 -0.000239180993381} Pt1 1.0 1 1
78 {} {0.416619845346 0.91661325471 -0.000242991785402} Pt2 1.0 2 1
78 {} {0.416617580843 0.666664989238 -0.000240342631709} Pt3 1.0 3 1
78 {} {0.166594531207 0.916654013814 -0.000287518080352} Pt4 1.0 4 1
78 {} {0.916591753516 0.416620739321 -0.00021642854956} Pt5 1.0 5 1
78 {} {0.916554656865 0.166619783612 -0.000280123652835} Pt6 1.0 6 1
78 {} {0.666615691087 0.416619162925 -0.000281559498322} Pt7 1.0 7 1
78 {} {0.166581651675 0.166640529128 -0.000220828992776} Pt8 1.0 8 1
78 {} {0.916557548464 0.916719086263 -0.000275631511163} Pt9 1.0 9 1
78 {} {0.916566325159 0.666685518495 -0.000224588237493} Pt10 1.0 10 1
78 {} {0.666604906333 0.916651636524 -0.000276334440858} Pt11 1.0 11 1
78 {} {0.166591019314 0.666682145742 -0.000230125881068} Pt12 1.0 12 1
78 {} {0.666681384502 0.166607968224 -0.000280597791283} Pt13 1.0 13 1
78 {} {0.416644193867 0.416629135989 -0.0002296318822} Pt14 1.0 14 1
78 {} {0.416645333717 0.166609680503 -0.00022216428252} Pt15 1.0 15 1
78 {} {0.166595255936 0.416638400302 -0.000244731567348} Pt16 1.0 16 1
78 {} {0.749982165729 0.749861259191 0.0780983967186} Pt17 1.0 17 1
78 {} {0.749991147701 0.499982780522 0.0780889361545} Pt18 1.0 18 1
78 {} {0.499976974145 0.749925329473 0.0781568138558} Pt19 1.0 19 1
78 {} {0.000179066716696 0.499800151499 0.0782573852393} Pt20 1.0 20 1
78 {} {0.499902784138 -6.79439217749e-05 0.0780935450769} Pt21 1.0 21 1
78 {} {0.249799259647 0.250127086985 0.0782357419139} Pt22 1.0 22 1
78 {} {0.25001333014 -3.25656014291e-05 0.0780757575183} Pt23 1.0 23 1
78 {} {0.000162374979392 0.25012258273 0.0781806555874} Pt24 1.0 24 1
78 {} {0.499952444919 0.50000432809 0.0780682445616} Pt25 1.0 25 1
78 {} {0.249996423328 0.749956260761 0.0780778293527} Pt26 1.0 26 1
78 {} {0.249844035673 0.499842182607 0.0781893768112} Pt27 1.0 27 1
78 {} {8.09412921118e-05 0.749681530909 0.0781182932579} Pt28 1.0 28 1
78 {} {0.75007514809 0.249866176138 0.0780850423321} Pt29 1.0 29 1
78 {} {0.749973907021 2.87924590061e-06 0.0780826704562} Pt30 1.0 30 1
78 {} {0.499699440602 0.250041508311 0.0781148525145} Pt31 1.0 31 1
78 {} {-7.17048827362e-05 2.55820081643e-05 0.0780621175542} Pt32 1.0 32 1
78 {} {0.332519355349 0.333048605146 0.156177086012} Pt33 1.0 33 1
78 {} {0.0841069269493 0.582048735973 0.156380153689} Pt34 1.0 34 1
78 {} {0.0843880586011 0.33345364404 0.156704335173} Pt35 1.0 35 1
78 {} {0.833539949226 0.582864256951 0.155776340836} Pt36 1.0 36 1
78 {} {0.584010688832 0.0829279158093 0.155539003631} Pt37 1.0 37 1
78 {} {0.58394979421 0.832778094926 0.155677966733} Pt38 1.0 38 1
78 {} {0.33386515622 0.0823583642538 0.155694259065} Pt39 1.0 39 1
78 {} {0.833958537933 0.832886239186 0.155500467538} Pt40 1.0 40 1
78 {} {0.583837561664 0.582468738864 0.155790797604} Pt41 1.0 41 1
78 {} {0.584459979446 0.332114719966 0.155313843108} Pt42 1.0 42 1
78 {} {0.333729649411 0.583229200031 0.15554030927} Pt43 1.0 43 1
78 {} {0.834114276002 0.332522062565 0.155538421668} Pt44 1.0 44 1
78 {} {0.333578849149 0.832761537697 0.155721630352} Pt45 1.0 45 1
78 {} {0.0834127854222 0.0830229546422 0.155514404479} Pt46 1.0 46 1
78 {} {0.0831921049852 0.833188562795 0.155415145133} Pt47 1.0 47 1
78 {} {0.83379785138 0.0827366049796 0.15588651657} Pt48 1.0 48 1
78 {} {0.419849846068 0.415133809458 0.233380012327} Pt49 1.0 49 1
78 {} {0.419545486071 0.163048462672 0.234552295039} Pt50 1.0 50 1
78 {} {0.167724854148 0.414673640443 0.236926755295} Pt51 1.0 51 1
78 {} {0.66807785424 0.165059413297 0.235236265928} Pt52 1.0 52 1
78 {} {0.167600434539 0.667419924994 0.23446364889} Pt53 1.0 53 1
78 {} {0.917468623666 0.915604817534 0.234986667703} Pt54 1.0 54 1
78 {} {0.915730878904 0.667044589494 0.234757030822} Pt55 1.0 55 1
78 {} {0.667827781748 0.915232509685 0.234895705492} Pt56 1.0 56 1
78 {} {0.167852000798 0.163158228273 0.234657560411} Pt57 1.0 57 1
78 {} {0.915489910059 0.41561485427 0.234781887214} Pt58 1.0 58 1
78 {} {0.91745645226 0.165299491301 0.23498757379} Pt59 1.0 59 1
78 {} {0.667890268769 0.415340491142 0.23506229749} Pt60 1.0 60 1
78 {} {0.417944811896 0.914673216613 0.234937804059} Pt61 1.0 61 1
78 {} {0.417848732547 0.665572222461 0.23536953929} Pt62 1.0 62 1
78 {} {0.167610106946 0.915269723349 0.234865230114} Pt63 1.0 63 1
78 {} {0.667119862591 0.665581046238 0.235023281023} Pt64 1.0 64 1
1 {} {0.476170126915 0.352826867936 0.330298555095} H1 1.0 65 1
1 {} {0.397000634871 0.510495075562 0.31799210852} H2 1.0 66 1
1 {} {0.25155597085 0.431710377941 0.323043192185} H3 1.0 67 1
1 {} {0.0859128612585 0.512376572031 0.320820503369} H4 1.0 68 1
8 {} {0.390389439262 0.440523382959 0.336942263672} O1 1.0 69 1
8 {} {0.168656763298 0.42276089872 0.313915942257} O2 1.0 70 1
8 {} {0.532707724455 0.465901996998 0.404216267291} O3 1.0 71 1
8 {} {0.283463614072 0.595783183382 0.429791675961} O4 1.0 72 1
16 {} {0.401617090996 0.47034621793 0.411713750013} 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} {11.0868999798 11.0868999798 29.0524100404 90 90 60.0000000404} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999798 0 0} {5.54344998313 9.60153703563 0} {0 0 29.0524100404}} {{0.0901965384212 0 0} {-0.0520749956527 0.104149991433 0} {0 0 0.0344205523263}}
@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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