#MD System 2.0

@Title neb0_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 {} {0.66047998347 0.662956431748 0.000785696737708} Pt1 1.0 1 1
78 {} {0.410726853051 0.913047449709 0.000629239338101} Pt2 1.0 2 1
78 {} {0.41071277389 0.663109703359 0.000994030612921} Pt3 1.0 3 1
78 {} {0.160636101228 0.912956301548 0.00126372780204} Pt4 1.0 4 1
78 {} {0.910337258794 0.412876671166 0.000797274936182} Pt5 1.0 5 1
78 {} {0.910821731046 0.162628129999 0.00114111380735} Pt6 1.0 6 1
78 {} {0.660729306864 0.412940451725 0.00101156638538} Pt7 1.0 7 1
78 {} {0.160718747178 0.162745094913 0.000592577909453} Pt8 1.0 8 1
78 {} {0.910657524491 0.912996669602 0.00141603143717} Pt9 1.0 9 1
78 {} {0.910286534145 0.663231366022 0.000720609094414} Pt10 1.0 10 1
78 {} {0.660411482051 0.913026391252 0.000883964687487} Pt11 1.0 11 1
78 {} {0.160651639872 0.663097221036 0.000898705423104} Pt12 1.0 12 1
78 {} {0.660749224848 0.162790208738 0.00102731491037} Pt13 1.0 13 1
78 {} {0.410974278627 0.412819886522 0.000967040682462} Pt14 1.0 14 1
78 {} {0.410839492555 0.162698971748 0.000837040178728} Pt15 1.0 15 1
78 {} {0.160661655412 0.412851860613 0.000548570279611} Pt16 1.0 16 1
78 {} {0.744053504714 0.745719361046 0.0798308981235} Pt17 1.0 17 1
78 {} {0.744321693313 0.495230919859 0.0800205202575} Pt18 1.0 18 1
78 {} {0.494162048834 0.745969999866 0.0798496012549} Pt19 1.0 19 1
78 {} {-0.00606291176561 0.495499771754 0.0793015642528} Pt20 1.0 20 1
78 {} {0.494264461955 -0.00437697167263 0.0800350500117} Pt21 1.0 21 1
78 {} {0.244212622872 0.24536511835 0.0794991930391} Pt22 1.0 22 1
78 {} {0.244444921575 -0.00422717589974 0.0798294649563} Pt23 1.0 23 1
78 {} {-0.00554323698088 0.244817352869 0.079870236173} Pt24 1.0 24 1
78 {} {0.494294818519 0.495623247518 0.0799839514412} Pt25 1.0 25 1
78 {} {0.244090647661 0.745439123714 0.0801608740362} Pt26 1.0 26 1
78 {} {0.244269471734 0.495264731269 0.0795164983177} Pt27 1.0 27 1
78 {} {-0.00554914462446 0.745400480381 0.0801036398862} Pt28 1.0 28 1
78 {} {0.744818714752 0.244925055213 0.0801314645243} Pt29 1.0 29 1
78 {} {0.744203194147 -0.00455172774452 0.0802375542035} Pt30 1.0 30 1
78 {} {0.494507843376 0.245349144946 0.0799860029014} Pt31 1.0 31 1
78 {} {-0.00505433970518 -0.00572710965027 0.0807626180659} Pt32 1.0 32 1
78 {} {0.32846125515 0.327139916383 0.157130713771} Pt33 1.0 33 1
78 {} {0.0776059555671 0.577480142886 0.156823499438} Pt34 1.0 34 1
78 {} {0.0767547298387 0.327350506884 0.156908699722} Pt35 1.0 35 1
78 {} {0.827496180253 0.577605957024 0.157290343412} Pt36 1.0 36 1
78 {} {0.57816405675 0.0783400368005 0.157974855469} Pt37 1.0 37 1
78 {} {0.577796812044 0.828129176841 0.157814141227} Pt38 1.0 38 1
78 {} {0.327566001216 0.0783946280859 0.157700044248} Pt39 1.0 39 1
78 {} {0.827479892282 0.828805956461 0.157743633413} Pt40 1.0 40 1
78 {} {0.578287227832 0.577687566901 0.157628966592} Pt41 1.0 41 1
78 {} {0.579270792307 0.32762443025 0.157728075544} Pt42 1.0 42 1
78 {} {0.327701808317 0.577628975827 0.157427003741} Pt43 1.0 43 1
78 {} {0.827978291484 0.327171915825 0.158055645772} Pt44 1.0 44 1
78 {} {0.327399320757 0.829088737817 0.157562986298} Pt45 1.0 45 1
78 {} {0.0775556838769 0.077556318077 0.158023014088} Pt46 1.0 46 1
78 {} {0.0789199374938 0.826065027196 0.159068957262} Pt47 1.0 47 1
78 {} {0.828465947734 0.0774509289261 0.158299862657} Pt48 1.0 48 1
78 {} {0.413583097594 0.408054489942 0.235946260774} Pt49 1.0 49 1
78 {} {0.411717046567 0.159717840868 0.236870089672} Pt50 1.0 50 1
78 {} {0.160823228595 0.407175257821 0.234433782573} Pt51 1.0 51 1
78 {} {0.661876100757 0.160063552366 0.23741620766} Pt52 1.0 52 1
78 {} {0.162132186872 0.657997163611 0.237136680525} Pt53 1.0 53 1
78 {} {0.910749669525 0.910635113113 0.2375112691} Pt54 1.0 54 1
78 {} {0.909146123305 0.660878457519 0.235317547511} Pt55 1.0 55 1
78 {} {0.660902896282 0.910956995929 0.237081243598} Pt56 1.0 56 1
78 {} {0.160945143757 0.159694454736 0.236806252638} Pt57 1.0 57 1
78 {} {0.910353695865 0.410332271026 0.23671245828} Pt58 1.0 58 1
78 {} {0.911105165634 0.160404696918 0.237469097445} Pt59 1.0 59 1
78 {} {0.661522915403 0.410365586609 0.237721695825} Pt60 1.0 60 1
78 {} {0.411250318486 0.910806904312 0.236947935846} Pt61 1.0 61 1
78 {} {0.411980442159 0.661152585375 0.235647111056} Pt62 1.0 62 1
78 {} {0.161505805561 0.910834383875 0.23741722364} Pt63 1.0 63 1
78 {} {0.660962707496 0.660857415743 0.236947018003} Pt64 1.0 64 1
1 {} {0.584121384937 0.351348216976 0.32757779929} H1 1.0 65 1
1 {} {0.455243613426 0.553494801769 0.305816089506} H2 1.0 66 1
1 {} {0.239290742402 0.509506669927 0.332356321805} H3 1.0 67 1
1 {} {0.104046158735 0.654188312382 0.332558607404} H4 1.0 68 1
8 {} {0.430830585477 0.586835672962 0.339933209408} O1 1.0 69 1
8 {} {0.153463768616 0.570068059572 0.314243956828} O2 1.0 70 1
8 {} {0.596907556599 0.344566895637 0.361689676996} O3 1.0 71 1
8 {} {0.344945386264 0.449349145662 0.383673494603} O4 1.0 72 1
16 {} {0.460025661773 0.481020144528 0.383736276514} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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