#MD System 2.0

@Title neb1_max1_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 {} {0.664516819423 0.665426647197 -7.41975975652e-05} Pt1 1.0 1 1
78 {} {0.414697230312 0.915252342005 -0.000162508537807} Pt2 1.0 2 1
78 {} {0.414684662975 0.665473602553 -0.000112772872355} Pt3 1.0 3 1
78 {} {0.164560911995 0.915493558519 -0.000282319736541} Pt4 1.0 4 1
78 {} {0.914687898981 0.415310988997 0.000182693733696} Pt5 1.0 5 1
78 {} {0.914602593174 0.16547558491 -9.1112950905e-05} Pt6 1.0 6 1
78 {} {0.664759637578 0.415270201716 -0.000180511887051} Pt7 1.0 7 1
78 {} {0.164643177937 0.165507403411 0.000247115658372} Pt8 1.0 8 1
78 {} {0.914427088428 0.915512725107 -0.000283929979148} Pt9 1.0 9 1
78 {} {0.914494055319 0.665348990059 -1.97099234583e-05} Pt10 1.0 10 1
78 {} {0.664618285764 0.915312312815 -0.000193702013402} Pt11 1.0 11 1
78 {} {0.164509475506 0.665444509031 -0.000153910949337} Pt12 1.0 12 1
78 {} {0.664786066152 0.165196824866 -0.000129923347221} Pt13 1.0 13 1
78 {} {0.414685740556 0.415211417478 -0.000164147049092} Pt14 1.0 14 1
78 {} {0.414614361011 0.165230880565 0.000127801942306} Pt15 1.0 15 1
78 {} {0.164555257231 0.415226573723 0.000182391490415} Pt16 1.0 16 1
78 {} {0.748135412279 0.748411262744 0.0786369139629} Pt17 1.0 17 1
78 {} {0.748263339362 0.4985740886 0.078676571833} Pt18 1.0 18 1
78 {} {0.498221872504 0.748502158682 0.0787215201148} Pt19 1.0 19 1
78 {} {-0.00153152455538 0.498390678652 0.0790991170677} Pt20 1.0 20 1
78 {} {0.498083793115 -0.00153845983742 0.0786748462477} Pt21 1.0 21 1
78 {} {0.24809173371 0.248949834388 0.079298359094} Pt22 1.0 22 1
78 {} {0.248271060742 -0.00126444294396 0.0785921021006} Pt23 1.0 23 1
78 {} {-0.00123160990519 0.249073806024 0.0790981238459} Pt24 1.0 24 1
78 {} {0.498242599969 0.498435902553 0.0783987659464} Pt25 1.0 25 1
78 {} {0.248081153797 0.74874063679 0.0783829916399} Pt26 1.0 26 1
78 {} {0.248090077846 0.498484591514 0.0786448698056} Pt27 1.0 27 1
78 {} {-0.00188822750158 0.748381067512 0.0784421723911} Pt28 1.0 28 1
78 {} {0.748333888904 0.248620873347 0.0786283387443} Pt29 1.0 29 1
78 {} {0.747970003533 -0.00125840924768 0.0785933446478} Pt30 1.0 30 1
78 {} {0.497673185283 0.248693614652 0.0786477982385} Pt31 1.0 31 1
78 {} {-0.00197681304821 -0.000895376873418 0.0784266105839} Pt32 1.0 32 1
78 {} {0.330509110656 0.332109697344 0.156954437494} Pt33 1.0 33 1
78 {} {0.0817822787522 0.581540509556 0.156820085688} Pt34 1.0 34 1
78 {} {0.0825999397477 0.332527569121 0.158040945603} Pt35 1.0 35 1
78 {} {0.831518633167 0.581528348761 0.156594656018} Pt36 1.0 36 1
78 {} {0.581622226381 0.0818810218678 0.156395490599} Pt37 1.0 37 1
78 {} {0.581904463949 0.831589868279 0.156425141101} Pt38 1.0 38 1
78 {} {0.331699144351 0.0812740211985 0.156672488475} Pt39 1.0 39 1
78 {} {0.831710158529 0.832125401999 0.156094490656} Pt40 1.0 40 1
78 {} {0.582088623326 0.581099886837 0.156398199957} Pt41 1.0 41 1
78 {} {0.582401709657 0.330912825407 0.155878162858} Pt42 1.0 42 1
78 {} {0.331770461721 0.582425355111 0.155790350338} Pt43 1.0 43 1
78 {} {0.832588671989 0.331201754885 0.156376914805} Pt44 1.0 44 1
78 {} {0.33132694426 0.832092600933 0.156220843913} Pt45 1.0 45 1
78 {} {0.0816078197678 0.0822918710874 0.156433016446} Pt46 1.0 46 1
78 {} {0.0808793521966 0.832878850596 0.155729256847} Pt47 1.0 47 1
78 {} {0.831815445667 0.0819236015685 0.156480418897} Pt48 1.0 48 1
78 {} {0.415708690605 0.414630788157 0.233391287632} Pt49 1.0 49 1
78 {} {0.416207109176 0.162716863687 0.235578840453} Pt50 1.0 50 1
78 {} {0.162716821267 0.415490792027 0.237874241263} Pt51 1.0 51 1
78 {} {0.665704614358 0.164067041105 0.235849948641} Pt52 1.0 52 1
78 {} {0.164559734327 0.667770981498 0.234359565254} Pt53 1.0 53 1
78 {} {0.914932311696 0.91527130891 0.235563136178} Pt54 1.0 54 1
78 {} {0.912730888087 0.666935207833 0.235250181208} Pt55 1.0 55 1
78 {} {0.665160860195 0.914680411935 0.23564971688} Pt56 1.0 56 1
78 {} {0.165382207239 0.163005102304 0.236087043711} Pt57 1.0 57 1
78 {} {0.913094088911 0.414933877754 0.23602698602} Pt58 1.0 58 1
78 {} {0.915217695579 0.164507105928 0.235831680305} Pt59 1.0 59 1
78 {} {0.665981338655 0.414518543484 0.235470984601} Pt60 1.0 60 1
78 {} {0.41545216585 0.914254968467 0.2357568787} Pt61 1.0 61 1
78 {} {0.415757832763 0.665554157559 0.235509874231} Pt62 1.0 62 1
78 {} {0.165291851316 0.914934346531 0.235463010694} Pt63 1.0 63 1
78 {} {0.664813817072 0.664864088588 0.23581070675} Pt64 1.0 64 1
1 {} {0.506356317417 0.362634979058 0.320678707209} H1 1.0 65 1
1 {} {0.416907985537 0.522725840732 0.315003518415} H2 1.0 66 1
1 {} {0.251418271906 0.449287840139 0.321415510734} H3 1.0 67 1
1 {} {0.0899881848375 0.550676816047 0.319032198746} H4 1.0 68 1
8 {} {0.413462223362 0.441551492618 0.326842845386} O1 1.0 69 1
8 {} {0.161259648349 0.452327527271 0.317097629928} O2 1.0 70 1
8 {} {0.557084002741 0.451577655156 0.404343577142} O3 1.0 71 1
8 {} {0.299622765832 0.582160106857 0.418336681959} O4 1.0 72 1
16 {} {0.428854569006 0.45184199639 0.412398019201} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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