#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 {} {0.660484295198 0.662961158471 0.000783399602287} Pt1 1.0 1 1
78 {} {0.410734166046 0.913049381765 0.000629836903238} Pt2 1.0 2 1
78 {} {0.410717029485 0.663112669877 0.000990904795152} Pt3 1.0 3 1
78 {} {0.160639788719 0.912960516086 0.00126460632456} Pt4 1.0 4 1
78 {} {0.910339593361 0.412879894041 0.000792849236924} Pt5 1.0 5 1
78 {} {0.910822286184 0.162630644446 0.00114277120136} Pt6 1.0 6 1
78 {} {0.660734828326 0.412941034969 0.00101142276661} Pt7 1.0 7 1
78 {} {0.160723027692 0.16274766989 0.000592493995456} Pt8 1.0 8 1
78 {} {0.910659193528 0.913000028821 0.00141611270026} Pt9 1.0 9 1
78 {} {0.910289534611 0.663236206494 0.000716633065931} Pt10 1.0 10 1
78 {} {0.660414760509 0.913029946937 0.000883412280658} Pt11 1.0 11 1
78 {} {0.160651863645 0.663103290072 0.000893593395425} Pt12 1.0 12 1
78 {} {0.660754656273 0.16279146745 0.00102842747315} Pt13 1.0 13 1
78 {} {0.410978465587 0.412822644233 0.000960664125669} Pt14 1.0 14 1
78 {} {0.410846278273 0.16270219461 0.000833965550033} Pt15 1.0 15 1
78 {} {0.160662988824 0.412857182292 0.000539268665465} Pt16 1.0 16 1
78 {} {0.744060241205 0.745716812601 0.0798272560881} Pt17 1.0 17 1
78 {} {0.744339148138 0.495221919219 0.0800143661959} Pt18 1.0 18 1
78 {} {0.494171304554 0.745966996537 0.0798435073253} Pt19 1.0 19 1
78 {} {-0.00605744839561 0.495493438263 0.079292808166} Pt20 1.0 20 1
78 {} {0.494271255891 -0.00437600508494 0.0800325549861} Pt21 1.0 21 1
78 {} {0.244212078695 0.245364949559 0.0794901443615} Pt22 1.0 22 1
78 {} {0.244444617348 -0.00422100907671 0.0798257876682} Pt23 1.0 23 1
78 {} {-0.00553865799912 0.244814368462 0.0798667524517} Pt24 1.0 24 1
78 {} {0.494301027421 0.495617602112 0.0799741943158} Pt25 1.0 25 1
78 {} {0.244093304024 0.745439402757 0.0801523466262} Pt26 1.0 26 1
78 {} {0.244270245672 0.49525757969 0.0795043599865} Pt27 1.0 27 1
78 {} {-0.00554685982138 0.745397893002 0.0800979639134} Pt28 1.0 28 1
78 {} {0.744827704882 0.244916651045 0.0801309896139} Pt29 1.0 29 1
78 {} {0.744210213966 -0.0045568153374 0.0802369475746} Pt30 1.0 30 1
78 {} {0.49451230921 0.245344636841 0.0799798913322} Pt31 1.0 31 1
78 {} {-0.00505295691691 -0.00572666200317 0.0807610907365} Pt32 1.0 32 1
78 {} {0.328457686042 0.327132457739 0.157123276674} Pt33 1.0 33 1
78 {} {0.0776181477523 0.577476381459 0.156823124167} Pt34 1.0 34 1
78 {} {0.0767653326934 0.327350172811 0.156905059253} Pt35 1.0 35 1
78 {} {0.827509565841 0.577600555452 0.15728561023} Pt36 1.0 36 1
78 {} {0.578169762723 0.0783296029486 0.15797396455} Pt37 1.0 37 1
78 {} {0.577799810087 0.8281245447 0.157813233541} Pt38 1.0 38 1
78 {} {0.327567257177 0.0783920952889 0.157696698668} Pt39 1.0 39 1
78 {} {0.827488287436 0.828793336748 0.157742857422} Pt40 1.0 40 1
78 {} {0.578290620215 0.577685583152 0.157617691611} Pt41 1.0 41 1
78 {} {0.579265614521 0.327620018058 0.157719373461} Pt42 1.0 42 1
78 {} {0.327692114537 0.577633597611 0.157421430937} Pt43 1.0 43 1
78 {} {0.827996826391 0.327155202686 0.158051321233} Pt44 1.0 44 1
78 {} {0.327400269896 0.829088332332 0.157557730628} Pt45 1.0 45 1
78 {} {0.0775558919374 0.0775529753905 0.158023820935} Pt46 1.0 46 1
78 {} {0.0789259477319 0.826055797417 0.159065283554} Pt47 1.0 47 1
78 {} {0.828476532156 0.0774344921887 0.158302225657} Pt48 1.0 48 1
78 {} {0.413567929874 0.408069410663 0.235936244769} Pt49 1.0 49 1
78 {} {0.411714387753 0.159719856857 0.236863422279} Pt50 1.0 50 1
78 {} {0.160834250697 0.407195618191 0.234441301866} Pt51 1.0 51 1
78 {} {0.661875055287 0.160053626227 0.237408878693} Pt52 1.0 52 1
78 {} {0.162118838495 0.658002598507 0.237151611442} Pt53 1.0 53 1
78 {} {0.91076293214 0.910617053975 0.23750933764} Pt54 1.0 54 1
78 {} {0.909169904279 0.660860070983 0.235319725714} Pt55 1.0 55 1
78 {} {0.660914115409 0.91094357494 0.237081153517} Pt56 1.0 56 1
78 {} {0.160943351761 0.159702377129 0.236802261997} Pt57 1.0 57 1
78 {} {0.910363746751 0.410326074171 0.236703625636} Pt58 1.0 58 1
78 {} {0.91110854309 0.160395694219 0.237472110868} Pt59 1.0 59 1
78 {} {0.661521583276 0.410367307016 0.237701332756} Pt60 1.0 60 1
78 {} {0.411245371481 0.91080571698 0.236944361854} Pt61 1.0 61 1
78 {} {0.4119792765 0.66114795398 0.235635434676} Pt62 1.0 62 1
78 {} {0.161512166178 0.910816507142 0.237413729596} Pt63 1.0 63 1
78 {} {0.660971489826 0.660856588219 0.2369396558} Pt64 1.0 64 1
1 {} {0.583903301874 0.351448121093 0.327458474109} H1 1.0 65 1
1 {} {0.455363615587 0.553310983026 0.305752159233} H2 1.0 66 1
1 {} {0.239221957713 0.509674516552 0.332410618705} H3 1.0 67 1
1 {} {0.103896756976 0.654168105151 0.332622310948} H4 1.0 68 1
8 {} {0.430920123436 0.586625417467 0.340032750724} O1 1.0 69 1
8 {} {0.153399590838 0.570138874659 0.314316439243} O2 1.0 70 1
8 {} {0.596841093937 0.344768872102 0.36184944367} O3 1.0 71 1
8 {} {0.345258565901 0.449456439222 0.383712434933} O4 1.0 72 1
16 {} {0.459806292185 0.480925250451 0.383668538481} 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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@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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