#MD System 2.0

@Title neb1_max2_image04

@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 {} {0.660758440431 0.663045853374 0.000701163249114} Pt1 1.0 1 1
78 {} {0.410992567527 0.913065770832 0.000543766888835} Pt2 1.0 2 1
78 {} {0.410949683017 0.663135004608 0.000734037758354} Pt3 1.0 3 1
78 {} {0.160774649048 0.913099096461 0.000952936025415} Pt4 1.0 4 1
78 {} {0.910724661133 0.4129242047 0.000736967189629} Pt5 1.0 5 1
78 {} {0.911104874407 0.162723504142 0.00106068351302} Pt6 1.0 6 1
78 {} {0.661014333478 0.412926708419 0.000822618205192} Pt7 1.0 7 1
78 {} {0.160989587528 0.162990837308 0.000709410425127} Pt8 1.0 8 1
78 {} {0.910813479061 0.913039149851 0.00110145064226} Pt9 1.0 9 1
78 {} {0.910528934031 0.663201429454 0.00059091995008} Pt10 1.0 10 1
78 {} {0.660735805832 0.91299045582 0.000783130395825} Pt11 1.0 11 1
78 {} {0.160783372345 0.663109422644 0.00060644233074} Pt12 1.0 12 1
78 {} {0.661004253607 0.162722616593 0.000929884259192} Pt13 1.0 13 1
78 {} {0.411136333708 0.412810231216 0.000733157007905} Pt14 1.0 14 1
78 {} {0.411028603155 0.162805623687 0.000888015362658} Pt15 1.0 15 1
78 {} {0.160929225098 0.412845835825 0.000588465519099} Pt16 1.0 16 1
78 {} {0.744351179992 0.745848245249 0.0797821067009} Pt17 1.0 17 1
78 {} {0.744694939275 0.495499276416 0.07981122812} Pt18 1.0 18 1
78 {} {0.494441764475 0.746164371138 0.079682436575} Pt19 1.0 19 1
78 {} {-0.00562482483032 0.49575997656 0.0794141518086} Pt20 1.0 20 1
78 {} {0.494569960608 -0.00425862547718 0.0799733187175} Pt21 1.0 21 1
78 {} {0.244759220206 0.245892672436 0.0798346459504} Pt22 1.0 22 1
78 {} {0.24461649712 -0.00374768840416 0.0796822454472} Pt23 1.0 23 1
78 {} {-0.00498334326862 0.245447673996 0.0799144414781} Pt24 1.0 24 1
78 {} {0.494637558206 0.495743531852 0.0796211549008} Pt25 1.0 25 1
78 {} {0.244296860474 0.745833271998 0.0796747572925} Pt26 1.0 26 1
78 {} {0.244546175995 0.4955747832 0.0794168082759} Pt27 1.0 27 1
78 {} {-0.00545862216336 0.745617368186 0.0797750790755} Pt28 1.0 28 1
78 {} {0.744964480558 0.245263275959 0.0799261796683} Pt29 1.0 29 1
78 {} {0.744377355541 -0.00428414820088 0.0800975679218} Pt30 1.0 30 1
78 {} {0.494605530523 0.245655321251 0.0799341834554} Pt31 1.0 31 1
78 {} {-0.00510143381477 -0.00489381517218 0.0803912165629} Pt32 1.0 32 1
78 {} {0.328449332837 0.328274821542 0.157445972699} Pt33 1.0 33 1
78 {} {0.0778132500083 0.578228612074 0.156741685279} Pt34 1.0 34 1
78 {} {0.0778077938951 0.328220037968 0.157381024581} Pt35 1.0 35 1
78 {} {0.827901612739 0.578057349367 0.157276973235} Pt36 1.0 36 1
78 {} {0.578113126235 0.0786908254835 0.157898602427} Pt37 1.0 37 1
78 {} {0.577969965043 0.828652010183 0.157706525396} Pt38 1.0 38 1
78 {} {0.327835359499 0.0789777448112 0.157726576002} Pt39 1.0 39 1
78 {} {0.827712866432 0.829212793279 0.157557209731} Pt40 1.0 40 1
78 {} {0.578666477294 0.578324278991 0.157207780893} Pt41 1.0 41 1
78 {} {0.579290439941 0.32808105189 0.157339769385} Pt42 1.0 42 1
78 {} {0.328099179713 0.578615386358 0.15684918959} Pt43 1.0 43 1
78 {} {0.828864608258 0.327511790641 0.15765095693} Pt44 1.0 44 1
78 {} {0.327248019219 0.83017374951 0.157086224646} Pt45 1.0 45 1
78 {} {0.0779403904026 0.0785438589293 0.157903811097} Pt46 1.0 46 1
78 {} {0.0783782697486 0.827977980464 0.158098442192} Pt47 1.0 47 1
78 {} {0.828448519246 0.0782423052889 0.158047485577} Pt48 1.0 48 1
78 {} {0.412709819467 0.409921783383 0.235527239469} Pt49 1.0 49 1
78 {} {0.411659433437 0.160579557994 0.237008435829} Pt50 1.0 50 1
78 {} {0.160158322978 0.410095650311 0.23542689564} Pt51 1.0 51 1
78 {} {0.661877293729 0.160990888378 0.23713664744} Pt52 1.0 52 1
78 {} {0.161449975096 0.66099956068 0.235877773951} Pt53 1.0 53 1
78 {} {0.910938225408 0.91162631456 0.237269261734} Pt54 1.0 54 1
78 {} {0.909418164796 0.662169034404 0.235483161318} Pt55 1.0 55 1
78 {} {0.661136815409 0.911707626144 0.237060240932} Pt56 1.0 56 1
78 {} {0.161189170926 0.160825644158 0.237006088071} Pt57 1.0 57 1
78 {} {0.910821934334 0.411244932908 0.236752004831} Pt58 1.0 58 1
78 {} {0.911450035664 0.161155993507 0.237305526359} Pt59 1.0 59 1
78 {} {0.662530241351 0.411077187854 0.236682879525} Pt60 1.0 60 1
78 {} {0.411328863091 0.912035527398 0.236872597751} Pt61 1.0 61 1
78 {} {0.411978154636 0.663300652229 0.23510032982} Pt62 1.0 62 1
78 {} {0.161487649522 0.912016675247 0.237058134867} Pt63 1.0 63 1
78 {} {0.661423949348 0.661793508248 0.236809810733} Pt64 1.0 64 1
1 {} {0.565531239386 0.37572168178 0.329547133644} H1 1.0 65 1
1 {} {0.456591717779 0.559964228889 0.302043342192} H2 1.0 66 1
1 {} {0.245941201933 0.506407605515 0.329734839141} H3 1.0 67 1
1 {} {0.103839035676 0.64398480621 0.329122361554} H4 1.0 68 1
8 {} {0.428336792226 0.536086146012 0.330061842852} O1 1.0 69 1
8 {} {0.151723934929 0.549810647955 0.31747141557} O2 1.0 70 1
8 {} {0.604531721244 0.348517971605 0.367435817104} O3 1.0 71 1
8 {} {0.331961959365 0.476175508108 0.393251067099} O4 1.0 72 1
16 {} {0.467647173375 0.463774472424 0.393403746309} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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