#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 {} {0.660952176825 0.663140544578 0.000629152561377} Pt1 1.0 1 1
78 {} {0.411158884332 0.913070042921 0.000452176547736} Pt2 1.0 2 1
78 {} {0.411131353905 0.663162205622 0.000544540397569} Pt3 1.0 3 1
78 {} {0.160882522335 0.913206362394 0.000686080073698} Pt4 1.0 4 1
78 {} {0.911025253331 0.412950352235 0.00069201635154} Pt5 1.0 5 1
78 {} {0.911336953001 0.1627803364 0.000970915970536} Pt6 1.0 6 1
78 {} {0.661246487073 0.412917491448 0.000669455515198} Pt7 1.0 7 1
78 {} {0.161242792297 0.163167091742 0.000813980590499} Pt8 1.0 8 1
78 {} {0.910918536822 0.913073431577 0.00081688722536} Pt9 1.0 9 1
78 {} {0.910683686526 0.663185019491 0.000495869890023} Pt10 1.0 10 1
78 {} {0.660996031093 0.912921884478 0.000675683079978} Pt11 1.0 11 1
78 {} {0.160853651523 0.663149310555 0.000385269993154} Pt12 1.0 12 1
78 {} {0.661222978829 0.16262859187 0.000835831890051} Pt13 1.0 13 1
78 {} {0.411289103821 0.412777571272 0.000544785720719} Pt14 1.0 14 1
78 {} {0.411151943952 0.162879385267 0.000966335938444} Pt15 1.0 15 1
78 {} {0.16112843035 0.412808525521 0.000678000533137} Pt16 1.0 16 1
78 {} {0.744581479008 0.745981041722 0.0797562982519} Pt17 1.0 17 1
78 {} {0.745062870067 0.495745663865 0.0796221554918} Pt18 1.0 18 1
78 {} {0.494723533134 0.746323321007 0.07954248617} Pt19 1.0 19 1
78 {} {-0.00530687488681 0.495962882634 0.0795044070168} Pt20 1.0 20 1
78 {} {0.494842333112 -0.00412078428486 0.0799046432583} Pt21 1.0 21 1
78 {} {0.245251838258 0.246463926214 0.0802115535283} Pt22 1.0 22 1
78 {} {0.244747331873 -0.00328908527823 0.0795404766701} Pt23 1.0 23 1
78 {} {-0.00455088577514 0.246009425618 0.0799519589965} Pt24 1.0 24 1
78 {} {0.494968574298 0.495803097772 0.079315124527} Pt25 1.0 25 1
78 {} {0.244447041555 0.746165077259 0.0792557724856} Pt26 1.0 26 1
78 {} {0.244838523609 0.495778368254 0.079324880625} Pt27 1.0 27 1
78 {} {-0.00545881702888 0.745871045501 0.0794853185489} Pt28 1.0 28 1
78 {} {0.745055361683 0.245591273188 0.0797360992103} Pt29 1.0 29 1
78 {} {0.744484192738 -0.0040444157591 0.0799705151929} Pt30 1.0 30 1
78 {} {0.494688145538 0.245997340824 0.0799152456914} Pt31 1.0 31 1
78 {} {-0.00521364879749 -0.00408091142503 0.0800420765497} Pt32 1.0 32 1
78 {} {0.32865999848 0.329328225654 0.157894450206} Pt33 1.0 33 1
78 {} {0.0779071103781 0.578875448274 0.156700933533} Pt34 1.0 34 1
78 {} {0.0786294693093 0.328971822753 0.157816787783} Pt35 1.0 35 1
78 {} {0.828215084323 0.578490089027 0.157313029225} Pt36 1.0 36 1
78 {} {0.578032963717 0.079020741494 0.157874057962} Pt37 1.0 37 1
78 {} {0.578079804497 0.829180531122 0.157648420494} Pt38 1.0 38 1
78 {} {0.328055726466 0.0795610864018 0.157808711135} Pt39 1.0 39 1
78 {} {0.827889804224 0.82970365123 0.157411744164} Pt40 1.0 40 1
78 {} {0.579075570071 0.578920889483 0.156845728893} Pt41 1.0 41 1
78 {} {0.579351542287 0.328461640715 0.156988667386} Pt42 1.0 42 1
78 {} {0.328484090365 0.579540990601 0.156301377538} Pt43 1.0 43 1
78 {} {0.829843334483 0.32768088483 0.157292564703} Pt44 1.0 44 1
78 {} {0.326931706509 0.831418790254 0.156657256713} Pt45 1.0 45 1
78 {} {0.0782316709037 0.0794972557705 0.157836529214} Pt46 1.0 46 1
78 {} {0.0778281276305 0.829818701935 0.157248844383} Pt47 1.0 47 1
78 {} {0.828473282865 0.0789711974485 0.157836656078} Pt48 1.0 48 1
78 {} {0.411661343065 0.411866653498 0.235131851632} Pt49 1.0 49 1
78 {} {0.411634182695 0.161122583298 0.237202118049} Pt50 1.0 50 1
78 {} {0.159204721153 0.412845662062 0.236380752758} Pt51 1.0 51 1
78 {} {0.662082031148 0.161583680626 0.236770974126} Pt52 1.0 52 1
78 {} {0.160835672298 0.664174064838 0.234548143296} Pt53 1.0 53 1
78 {} {0.911105691873 0.912547912789 0.237062146777} Pt54 1.0 54 1
78 {} {0.909700641721 0.663347627557 0.2356264605} Pt55 1.0 55 1
78 {} {0.661358299781 0.912396327278 0.237065794083} Pt56 1.0 56 1
78 {} {0.161365094101 0.161872685928 0.237221024652} Pt57 1.0 57 1
78 {} {0.911260919665 0.41210719109 0.236827787456} Pt58 1.0 58 1
78 {} {0.91180685594 0.161824428305 0.23720561746} Pt59 1.0 59 1
78 {} {0.664142125352 0.411956183519 0.235341443142} Pt60 1.0 60 1
78 {} {0.411385952029 0.913196676006 0.236858698652} Pt61 1.0 61 1
78 {} {0.412059299355 0.665938795413 0.234265185965} Pt62 1.0 62 1
78 {} {0.161445125957 0.91314569557 0.236808116354} Pt63 1.0 63 1
78 {} {0.661737214752 0.662685977161 0.236786051594} Pt64 1.0 64 1
1 {} {0.542620968105 0.400630961019 0.319758005609} H1 1.0 65 1
1 {} {0.450329575702 0.557769589182 0.303431898593} H2 1.0 66 1
1 {} {0.25112769548 0.501201553444 0.326329752169} H3 1.0 67 1
1 {} {0.104553326249 0.633153000993 0.324858984485} H4 1.0 68 1
8 {} {0.444271659678 0.483312990722 0.317235764599} O1 1.0 69 1
8 {} {0.152678682847 0.532245862856 0.322170356264} O2 1.0 70 1
8 {} {0.59513838486 0.38760628327 0.382126367842} O3 1.0 71 1
8 {} {0.331731267571 0.518298110998 0.399245058541} O4 1.0 72 1
16 {} {0.472856328754 0.40807157352 0.406111287171} 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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