#MD System 2.0

@Title neb0_image03

@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 {} {0.660949256478 0.663074367553 0.000927969929433} Pt1 1.0 1 1
78 {} {0.41108082032 0.912970070162 0.000747316069834} Pt2 1.0 2 1
78 {} {0.411134698145 0.663057991715 0.0010359647747} Pt3 1.0 3 1
78 {} {0.161063670277 0.913054460574 0.000944195554962} Pt4 1.0 4 1
78 {} {0.911159934415 0.412881276569 0.00103076324932} Pt5 1.0 5 1
78 {} {0.911179683322 0.162929234815 0.00104430837233} Pt6 1.0 6 1
78 {} {0.661093361426 0.413033110219 0.00092771754549} Pt7 1.0 7 1
78 {} {0.160991123281 0.163094866827 0.000914637149678} Pt8 1.0 8 1
78 {} {0.911101634265 0.913028104712 0.0011322516078} Pt9 1.0 9 1
78 {} {0.910942216115 0.663031542387 0.000973930935242} Pt10 1.0 10 1
78 {} {0.660990834143 0.912984599438 0.000946182663894} Pt11 1.0 11 1
78 {} {0.161120267995 0.662996174125 0.00103032415908} Pt12 1.0 12 1
78 {} {0.661134101913 0.162895380763 0.000988765335281} Pt13 1.0 13 1
78 {} {0.411142896273 0.412960164204 0.00106379674868} Pt14 1.0 14 1
78 {} {0.41106141815 0.162941223806 0.00102187764738} Pt15 1.0 15 1
78 {} {0.161094389768 0.412912684807 0.000994427350521} Pt16 1.0 16 1
78 {} {0.744474542255 0.746023168308 0.0799653778495} Pt17 1.0 17 1
78 {} {0.744511343523 0.496027541552 0.0800056765085} Pt18 1.0 18 1
78 {} {0.494476188104 0.746215011134 0.0800643960064} Pt19 1.0 19 1
78 {} {-0.0052179394126 0.49601224227 0.0800466828568} Pt20 1.0 20 1
78 {} {0.494465650127 -0.00394428783472 0.0799889552317} Pt21 1.0 21 1
78 {} {0.244650122693 0.246367191171 0.0801589934693} Pt22 1.0 22 1
78 {} {0.244619760724 -0.00375221020998 0.0798055607843} Pt23 1.0 23 1
78 {} {-0.00500448369483 0.246367929267 0.0802233032391} Pt24 1.0 24 1
78 {} {0.494307303674 0.496219501233 0.0801104199892} Pt25 1.0 25 1
78 {} {0.244618300817 0.745872811935 0.0801077106778} Pt26 1.0 26 1
78 {} {0.244523850723 0.496015961766 0.0800835223911} Pt27 1.0 27 1
78 {} {-0.00521889799916 0.745692990066 0.080051863921} Pt28 1.0 28 1
78 {} {0.744607499218 0.246119300216 0.0800433362944} Pt29 1.0 29 1
78 {} {0.744422341793 -0.00384548110629 0.0801023248459} Pt30 1.0 30 1
78 {} {0.494187937576 0.246214944197 0.0801198388618} Pt31 1.0 31 1
78 {} {-0.00507959848882 -0.00445689446151 0.0802482199852} Pt32 1.0 32 1
78 {} {0.328454981493 0.329008669217 0.15793078384} Pt33 1.0 33 1
78 {} {0.0779296806285 0.578919058397 0.157355941411} Pt34 1.0 34 1
78 {} {0.0784936969702 0.328879681704 0.158029890813} Pt35 1.0 35 1
78 {} {0.827758918755 0.578534265993 0.157492913031} Pt36 1.0 36 1
78 {} {0.578369528025 0.0792766004605 0.157871925134} Pt37 1.0 37 1
78 {} {0.578132162848 0.82882083661 0.157650308039} Pt38 1.0 38 1
78 {} {0.328259934692 0.0787190282537 0.15762191886} Pt39 1.0 39 1
78 {} {0.827827590212 0.829491043766 0.157504768958} Pt40 1.0 40 1
78 {} {0.578400086842 0.578172325591 0.157917246408} Pt41 1.0 41 1
78 {} {0.578871589864 0.328478826805 0.157815961018} Pt42 1.0 42 1
78 {} {0.328857066704 0.578496871677 0.157682967225} Pt43 1.0 43 1
78 {} {0.827995641091 0.328788839205 0.157825969455} Pt44 1.0 44 1
78 {} {0.327980032875 0.82917057298 0.157547490697} Pt45 1.0 45 1
78 {} {0.0778439104648 0.0790347492725 0.157614569299} Pt46 1.0 46 1
78 {} {0.0783074416074 0.828725402755 0.157912369534} Pt47 1.0 47 1
78 {} {0.827768247774 0.0792431884127 0.157901270727} Pt48 1.0 48 1
78 {} {0.413828419903 0.409497400227 0.236135026695} Pt49 1.0 49 1
78 {} {0.412204772483 0.160445147305 0.236660055282} Pt50 1.0 50 1
78 {} {0.160543499768 0.41113379839 0.236029146415} Pt51 1.0 51 1
78 {} {0.662115526782 0.161505859603 0.23783006019} Pt52 1.0 52 1
78 {} {0.161900977456 0.662776656848 0.235341171028} Pt53 1.0 53 1
78 {} {0.910837930564 0.912344047033 0.236829830306} Pt54 1.0 54 1
78 {} {0.909115795346 0.66284113619 0.235567946996} Pt55 1.0 55 1
78 {} {0.661286934885 0.91195277414 0.23664109636} Pt56 1.0 56 1
78 {} {0.161902220781 0.160614036281 0.236665051151} Pt57 1.0 57 1
78 {} {0.910795901715 0.411405559958 0.236719587843} Pt58 1.0 58 1
78 {} {0.911762305583 0.161397425357 0.236714277954} Pt59 1.0 59 1
78 {} {0.662663239879 0.410592863565 0.237702802511} Pt60 1.0 60 1
78 {} {0.411949706797 0.911234047437 0.236690617912} Pt61 1.0 61 1
78 {} {0.412567045839 0.663099714484 0.236429576667} Pt62 1.0 62 1
78 {} {0.162118922826 0.912045642972 0.236737509727} Pt63 1.0 63 1
78 {} {0.661488059276 0.661171336883 0.236774294592} Pt64 1.0 64 1
1 {} {0.554149280794 0.381102172923 0.327003024021} H1 1.0 65 1
1 {} {0.451982145833 0.574458110646 0.30850174719} H2 1.0 66 1
1 {} {0.253313841887 0.495269365231 0.325839939897} H3 1.0 67 1
1 {} {0.112402455962 0.634769666958 0.324228000068} H4 1.0 68 1
8 {} {0.43751206608 0.499179630081 0.321352245825} O1 1.0 69 1
8 {} {0.157124746602 0.536619941823 0.314938893292} O2 1.0 70 1
8 {} {0.588141108606 0.357578765381 0.37420186169} O3 1.0 71 1
8 {} {0.337226763229 0.475363697708 0.396733159308} O4 1.0 72 1
16 {} {0.455395791923 0.491165691623 0.386987545112} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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