#MD System 2.0

@Title neb1_max2_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 {} {0.660974830216 0.663057601853 0.000585526339105} Pt1 1.0 1 1
78 {} {0.411126330565 0.91302545135 0.000466203765916} Pt2 1.0 2 1
78 {} {0.411058751221 0.663109181486 0.000427772641768} Pt3 1.0 3 1
78 {} {0.1608606098 0.913135315367 0.000654525008755} Pt4 1.0 4 1
78 {} {0.911083657162 0.41285519212 0.000618695646085} Pt5 1.0 5 1
78 {} {0.911322293406 0.162690126003 0.000938944643552} Pt6 1.0 6 1
78 {} {0.661228464362 0.412826889223 0.000573432173454} Pt7 1.0 7 1
78 {} {0.161157682768 0.163152643442 0.000777993836842} Pt8 1.0 8 1
78 {} {0.91096795362 0.913017091928 0.000822756118285} Pt9 1.0 9 1
78 {} {0.910698120459 0.663145328709 0.000486664628233} Pt10 1.0 10 1
78 {} {0.661018150502 0.912852624589 0.000719394058681} Pt11 1.0 11 1
78 {} {0.16086389856 0.66309056332 0.000364055394439} Pt12 1.0 12 1
78 {} {0.66120592816 0.162612766561 0.000813476242228} Pt13 1.0 13 1
78 {} {0.411212020136 0.412763957418 0.000482196619681} Pt14 1.0 14 1
78 {} {0.411144871357 0.162806595315 0.000941965737806} Pt15 1.0 15 1
78 {} {0.161084215197 0.412828648468 0.000582842266302} Pt16 1.0 16 1
78 {} {0.744596211285 0.745915355469 0.0797383470777} Pt17 1.0 17 1
78 {} {0.745002253718 0.495718243969 0.0795085643886} Pt18 1.0 18 1
78 {} {0.494648121209 0.746310291871 0.0794590088164} Pt19 1.0 19 1
78 {} {-0.00525723208394 0.495938471511 0.0794917302732} Pt20 1.0 20 1
78 {} {0.4947541752 -0.00406448082666 0.0799005811335} Pt21 1.0 21 1
78 {} {0.245111815319 0.24652574517 0.0801310015271} Pt22 1.0 22 1
78 {} {0.244631424688 -0.00329812430196 0.0795223387823} Pt23 1.0 23 1
78 {} {-0.00467819114763 0.246044755822 0.0799291046019} Pt24 1.0 24 1
78 {} {0.494791662831 0.495866103896 0.0792491798305} Pt25 1.0 25 1
78 {} {0.244511103603 0.74606808132 0.0792710353216} Pt26 1.0 26 1
78 {} {0.244764456444 0.495845343065 0.0793182294521} Pt27 1.0 27 1
78 {} {-0.00543005127997 0.745805202042 0.0795088583444} Pt28 1.0 28 1
78 {} {0.744901610992 0.245669658037 0.0797186337717} Pt29 1.0 29 1
78 {} {0.744511950559 -0.00408317684669 0.0799576602067} Pt30 1.0 30 1
78 {} {0.494626191228 0.246069838891 0.0798608212367} Pt31 1.0 31 1
78 {} {-0.00518696195134 -0.00419313551508 0.0800436629886} Pt32 1.0 32 1
78 {} {0.328805932004 0.329397590239 0.157936035557} Pt33 1.0 33 1
78 {} {0.0779381096256 0.578835600292 0.156741975634} Pt34 1.0 34 1
78 {} {0.078654935311 0.329000978253 0.157779749998} Pt35 1.0 35 1
78 {} {0.828176582681 0.578506831846 0.157207026149} Pt36 1.0 36 1
78 {} {0.578066370251 0.0791028962266 0.157829861607} Pt37 1.0 37 1
78 {} {0.578012998486 0.82929761794 0.157533296393} Pt38 1.0 38 1
78 {} {0.327991077498 0.0795505968607 0.157718789688} Pt39 1.0 39 1
78 {} {0.82789941131 0.829607202977 0.157403404436} Pt40 1.0 40 1
78 {} {0.578867364601 0.578942880668 0.156733230865} Pt41 1.0 41 1
78 {} {0.578816996866 0.328639494114 0.157020675842} Pt42 1.0 42 1
78 {} {0.328540097965 0.579215320966 0.156353763327} Pt43 1.0 43 1
78 {} {0.829469357184 0.327902747656 0.157193394994} Pt44 1.0 44 1
78 {} {0.327052947167 0.831103046902 0.156610260705} Pt45 1.0 45 1
78 {} {0.078130100421 0.0794097076529 0.157739613486} Pt46 1.0 46 1
78 {} {0.0779417171531 0.829522133177 0.157246831539} Pt47 1.0 47 1
78 {} {0.828283289451 0.0790522825088 0.157776263582} Pt48 1.0 48 1
78 {} {0.411573496906 0.412000643474 0.23544473606} Pt49 1.0 49 1
78 {} {0.41170215003 0.16118802649 0.237086788147} Pt50 1.0 50 1
78 {} {0.159638828183 0.412771174003 0.236304333006} Pt51 1.0 51 1
78 {} {0.662046991783 0.161723015407 0.236794473848} Pt52 1.0 52 1
78 {} {0.160732590466 0.664087568844 0.234564234618} Pt53 1.0 53 1
78 {} {0.911120087457 0.912475749532 0.236982732843} Pt54 1.0 54 1
78 {} {0.909699996963 0.663229502565 0.235616608405} Pt55 1.0 55 1
78 {} {0.661255151113 0.912496850856 0.23695101832} Pt56 1.0 56 1
78 {} {0.161412106088 0.161816912893 0.2370362362} Pt57 1.0 57 1
78 {} {0.911155260676 0.412149915911 0.236629563556} Pt58 1.0 58 1
78 {} {0.911681004931 0.161895065324 0.237014305466} Pt59 1.0 59 1
78 {} {0.664095467361 0.411857702997 0.235240938228} Pt60 1.0 60 1
78 {} {0.411362349321 0.912904979155 0.236672260361} Pt61 1.0 61 1
78 {} {0.411903527245 0.666273291945 0.234030385363} Pt62 1.0 62 1
78 {} {0.161505029344 0.912867643383 0.236669876668} Pt63 1.0 63 1
78 {} {0.661588482673 0.662558293424 0.236538317338} Pt64 1.0 64 1
1 {} {0.53638754153 0.410777810017 0.31950498918} H1 1.0 65 1
1 {} {0.452052829602 0.561067109919 0.301702871406} H2 1.0 66 1
1 {} {0.250408098579 0.505431170456 0.327092424178} H3 1.0 67 1
1 {} {0.103830111633 0.635408105491 0.325973781674} H4 1.0 68 1
8 {} {0.43824723662 0.483064910767 0.313437696765} O1 1.0 69 1
8 {} {0.151894645679 0.534134214006 0.322033993608} O2 1.0 70 1
8 {} {0.597232618847 0.378990294253 0.38468423299} O3 1.0 71 1
8 {} {0.339610480962 0.509227617372 0.397712108644} O4 1.0 72 1
16 {} {0.478074423473 0.405726797222 0.412373115848} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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