#MD System 2.0

@Title neb0_image05

@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 {} {0.658030617336 0.660860202983 0.00200087223805} Pt1 1.0 1 1
78 {} {0.408025428575 0.910964347268 0.00199944091984} Pt2 1.0 2 1
78 {} {0.408121155411 0.660895956985 0.00212008125533} Pt3 1.0 3 1
78 {} {0.158050139248 0.910982024579 0.00211716093726} Pt4 1.0 4 1
78 {} {0.90797319979 0.410816900676 0.00200085812401} Pt5 1.0 5 1
78 {} {0.907990351973 0.16101408998 0.00196990264963} Pt6 1.0 6 1
78 {} {0.658195648012 0.410842617473 0.00201437592857} Pt7 1.0 7 1
78 {} {0.157961655877 0.160913696387 0.00194265139184} Pt8 1.0 8 1
78 {} {0.907985392139 0.910978939907 0.0021169105549} Pt9 1.0 9 1
78 {} {0.907937266152 0.660886907715 0.002087208608} Pt10 1.0 10 1
78 {} {0.657965369291 0.9108864208 0.00208264754211} Pt11 1.0 11 1
78 {} {0.158060782369 0.660909659324 0.00204595951743} Pt12 1.0 12 1
78 {} {0.658106604645 0.160905530218 0.0020091297792} Pt13 1.0 13 1
78 {} {0.408148299154 0.410837973411 0.00213248880143} Pt14 1.0 14 1
78 {} {0.408013853117 0.160854047112 0.00209578584762} Pt15 1.0 15 1
78 {} {0.158029117103 0.410764887678 0.00209248853022} Pt16 1.0 16 1
78 {} {0.741384338628 0.74415179255 0.0809895717051} Pt17 1.0 17 1
78 {} {0.741440448537 0.494032273123 0.0809880463776} Pt18 1.0 18 1
78 {} {0.491178751405 0.744415385886 0.0809536084837} Pt19 1.0 19 1
78 {} {-0.00829928799022 0.494226069965 0.0809787762392} Pt20 1.0 20 1
78 {} {0.491368245137 -0.00590921528999 0.0810377766735} Pt21 1.0 21 1
78 {} {0.241600253209 0.244215380821 0.0810307806799} Pt22 1.0 22 1
78 {} {0.241486936091 -0.00584874028351 0.0808764005537} Pt23 1.0 23 1
78 {} {-0.00843901357864 0.244033161749 0.0809105508426} Pt24 1.0 24 1
78 {} {0.490809741543 0.49436444511 0.0811880156578} Pt25 1.0 25 1
78 {} {0.241260449334 0.743676728983 0.0812834401961} Pt26 1.0 26 1
78 {} {0.241256552714 0.494285202936 0.0812863368608} Pt27 1.0 27 1
78 {} {-0.00812303309573 0.74371719629 0.0812042442693} Pt28 1.0 28 1
78 {} {0.741299016352 0.244170902571 0.0810085055066} Pt29 1.0 29 1
78 {} {0.741374889314 -0.00605684206883 0.0809929993517} Pt30 1.0 30 1
78 {} {0.491091149688 0.244221912797 0.0810650459679} Pt31 1.0 31 1
78 {} {-0.00823141897755 -0.00654880579868 0.0811475462587} Pt32 1.0 32 1
78 {} {0.325266256699 0.326952310686 0.158747221725} Pt33 1.0 33 1
78 {} {0.0750208480581 0.576718888024 0.158630580563} Pt34 1.0 34 1
78 {} {0.0748187862135 0.32682834236 0.158244431216} Pt35 1.0 35 1
78 {} {0.824985933822 0.576262457626 0.158239743733} Pt36 1.0 36 1
78 {} {0.575127404804 0.077021058087 0.158396767295} Pt37 1.0 37 1
78 {} {0.574944877515 0.826465517941 0.158394835617} Pt38 1.0 38 1
78 {} {0.324785968402 0.0768141110341 0.158327988949} Pt39 1.0 39 1
78 {} {0.824747925567 0.826999270628 0.158387278429} Pt40 1.0 40 1
78 {} {0.575150323511 0.576225584972 0.158456245438} Pt41 1.0 41 1
78 {} {0.574911390109 0.327211386748 0.158537871175} Pt42 1.0 42 1
78 {} {0.324245554239 0.577160543257 0.159239189124} Pt43 1.0 43 1
78 {} {0.824803570383 0.326668512051 0.158544859433} Pt44 1.0 44 1
78 {} {0.324905991044 0.826852528417 0.158402276882} Pt45 1.0 45 1
78 {} {0.0746025172721 0.0768303322438 0.158272167361} Pt46 1.0 46 1
78 {} {0.0758983788889 0.825113152747 0.159370368562} Pt47 1.0 47 1
78 {} {0.824912839081 0.0771465697633 0.158253593096} Pt48 1.0 48 1
78 {} {0.410874546781 0.407176366814 0.237886442421} Pt49 1.0 49 1
78 {} {0.40898072757 0.158390592371 0.237483071738} Pt50 1.0 50 1
78 {} {0.158684712767 0.406446577044 0.236883490074} Pt51 1.0 51 1
78 {} {0.65866940244 0.159020295906 0.237849112546} Pt52 1.0 52 1
78 {} {0.157848403383 0.657956807338 0.239015755119} Pt53 1.0 53 1
78 {} {0.906772654095 0.910950631206 0.237272465291} Pt54 1.0 54 1
78 {} {0.905916756382 0.659676516342 0.236858070311} Pt55 1.0 55 1
78 {} {0.657963077461 0.909444424177 0.237502376194} Pt56 1.0 56 1
78 {} {0.158660210805 0.158811268029 0.237459103672} Pt57 1.0 57 1
78 {} {0.908283995569 0.408816021185 0.237503789794} Pt58 1.0 58 1
78 {} {0.908667216214 0.159229809204 0.237616717491} Pt59 1.0 59 1
78 {} {0.659085222717 0.40859702457 0.23851869076} Pt60 1.0 60 1
78 {} {0.408706556391 0.908972721137 0.23751293946} Pt61 1.0 61 1
78 {} {0.410222128675 0.659198336409 0.237883401169} Pt62 1.0 62 1
78 {} {0.158981461104 0.910226097728 0.23750658584} Pt63 1.0 63 1
78 {} {0.658580789624 0.659004809581 0.237613025215} Pt64 1.0 64 1
1 {} {0.623777176327 0.338237221782 0.319497331091} H1 1.0 65 1
1 {} {0.460703838425 0.581599660982 0.311094848538} H2 1.0 66 1
1 {} {0.243291077008 0.535082268145 0.324450300032} H3 1.0 67 1
1 {} {0.143490002924 0.695528486288 0.325546915958} H4 1.0 68 1
8 {} {0.458274506157 0.597820695224 0.348018971915} O1 1.0 69 1
8 {} {0.146825852724 0.612269543187 0.313158318151} O2 1.0 70 1
8 {} {0.631181812788 0.338265394126 0.351014054024} O3 1.0 71 1
8 {} {0.366340770532 0.429786344428 0.353376608256} O4 1.0 72 1
16 {} {0.475199819232 0.45907987914 0.371043959919} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@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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