#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 {} {0.660358293767 0.662810304863 0.000915743839659} Pt1 1.0 1 1
78 {} {0.410522220752 0.912973697 0.000706992213478} Pt2 1.0 2 1
78 {} {0.410566125864 0.663009597348 0.0011232162327} Pt3 1.0 3 1
78 {} {0.160495778293 0.91283373746 0.0013253953204} Pt4 1.0 4 1
78 {} {0.910230804835 0.412768423412 0.000952136128937} Pt5 1.0 5 1
78 {} {0.910773774384 0.162528518766 0.00120923501092} Pt6 1.0 6 1
78 {} {0.660565775042 0.412887779782 0.00109986524653} Pt7 1.0 7 1
78 {} {0.160588505771 0.162646302989 0.000675343832515} Pt8 1.0 8 1
78 {} {0.910577131894 0.912892389114 0.00149103823293} Pt9 1.0 9 1
78 {} {0.910172140751 0.663098102576 0.000870863371596} Pt10 1.0 10 1
78 {} {0.660312902824 0.912911246359 0.000977085779662} Pt11 1.0 11 1
78 {} {0.16059283323 0.662944156455 0.00107781746417} Pt12 1.0 12 1
78 {} {0.660580202456 0.162728145049 0.00109888157431} Pt13 1.0 13 1
78 {} {0.410842638538 0.412721591042 0.0011550575651} Pt14 1.0 14 1
78 {} {0.410648909913 0.162595031907 0.000969030404929} Pt15 1.0 15 1
78 {} {0.16058100353 0.412708036533 0.00079197722087} Pt16 1.0 16 1
78 {} {0.743844785556 0.745752776995 0.0798889205537} Pt17 1.0 17 1
78 {} {0.743826866919 0.495403217831 0.0801364270075} Pt18 1.0 18 1
78 {} {0.493922032675 0.746002429383 0.0799525102787} Pt19 1.0 19 1
78 {} {-0.00624791368108 0.495647979013 0.0794572020541} Pt20 1.0 20 1
78 {} {0.494075605651 -0.00447100545395 0.0800700518721} Pt21 1.0 21 1
78 {} {0.244190148535 0.245298998215 0.0796523606149} Pt22 1.0 22 1
78 {} {0.244436148314 -0.00448193560565 0.079939491302} Pt23 1.0 23 1
78 {} {-0.00573635171991 0.244770909036 0.0798913398022} Pt24 1.0 24 1
78 {} {0.494165750153 0.495688352409 0.0801491827249} Pt25 1.0 25 1
78 {} {0.24401701393 0.745416936637 0.0803218146669} Pt26 1.0 26 1
78 {} {0.244210416235 0.495426201165 0.079730394185} Pt27 1.0 27 1
78 {} {-0.00567698985999 0.745442658502 0.0801965284699} Pt28 1.0 28 1
78 {} {0.7445841243 0.245040091089 0.0801377179465} Pt29 1.0 29 1
78 {} {0.743986063962 -0.00445229727819 0.0802350498486} Pt30 1.0 30 1
78 {} {0.49445925358 0.24535851868 0.0800703485077} Pt31 1.0 31 1
78 {} {-0.00516445471802 -0.00569384407201 0.0807599532621} Pt32 1.0 32 1
78 {} {0.328449681858 0.327268673448 0.157214851872} Pt33 1.0 33 1
78 {} {0.0774007388821 0.577478901835 0.156807119734} Pt34 1.0 34 1
78 {} {0.0765027683744 0.327317134696 0.156907633312} Pt35 1.0 35 1
78 {} {0.827160334782 0.577657224522 0.157321463414} Pt36 1.0 36 1
78 {} {0.57799737935 0.0784555448027 0.157915543511} Pt37 1.0 37 1
78 {} {0.577695474804 0.828190883906 0.157763139087} Pt38 1.0 38 1
78 {} {0.327449673396 0.078386563418 0.157709993094} Pt39 1.0 39 1
78 {} {0.827252173403 0.828971635958 0.157700831291} Pt40 1.0 40 1
78 {} {0.578194895381 0.577695069663 0.15776571181} Pt41 1.0 41 1
78 {} {0.579289680646 0.32768401436 0.157822769911} Pt42 1.0 42 1
78 {} {0.327821430582 0.577403935296 0.157456738195} Pt43 1.0 43 1
78 {} {0.827526870352 0.327427128192 0.158052827343} Pt44 1.0 44 1
78 {} {0.327280671018 0.829066266167 0.157596066701} Pt45 1.0 45 1
78 {} {0.0775889191048 0.0774538903528 0.1579621166} Pt46 1.0 46 1
78 {} {0.0786302869525 0.826368275493 0.15899164777} Pt47 1.0 47 1
78 {} {0.828229799727 0.0777443968646 0.158185853659} Pt48 1.0 48 1
78 {} {0.413813759758 0.407693525192 0.236181760008} Pt49 1.0 49 1
78 {} {0.41174464635 0.159469925916 0.237041697301} Pt50 1.0 50 1
78 {} {0.160513036638 0.406904050554 0.23447117873} Pt51 1.0 51 1
78 {} {0.661930047487 0.160140689724 0.237567996904} Pt52 1.0 52 1
78 {} {0.16229730986 0.658096989662 0.236952149826} Pt53 1.0 53 1
78 {} {0.910359088666 0.910983128716 0.237593134839} Pt54 1.0 54 1
78 {} {0.908626443338 0.661172278351 0.235368357572} Pt55 1.0 55 1
78 {} {0.660610609307 0.911121930398 0.237138481079} Pt56 1.0 56 1
78 {} {0.160928702263 0.159374552504 0.236917043721} Pt57 1.0 57 1
78 {} {0.910088184113 0.410397836551 0.236924639496} Pt58 1.0 58 1
78 {} {0.91103502657 0.160493909546 0.237473367539} Pt59 1.0 59 1
78 {} {0.661594076745 0.410272385578 0.238111275112} Pt60 1.0 60 1
78 {} {0.411317286203 0.91078195599 0.237075277725} Pt61 1.0 61 1
78 {} {0.411965085116 0.661510514326 0.23575935856} Pt62 1.0 62 1
78 {} {0.161297300045 0.911217885617 0.237543063573} Pt63 1.0 63 1
78 {} {0.660694353241 0.660856132592 0.237149121425} Pt64 1.0 64 1
1 {} {0.585453900107 0.351020826259 0.327551544005} H1 1.0 65 1
1 {} {0.452965247395 0.557214394107 0.307019185699} H2 1.0 66 1
1 {} {0.240860275765 0.507591148446 0.331206589142} H3 1.0 67 1
1 {} {0.108255871897 0.654511413084 0.33125456394} H4 1.0 68 1
8 {} {0.430490512825 0.585825326833 0.34019811429} O1 1.0 69 1
8 {} {0.154213709713 0.569964474499 0.313404124343} O2 1.0 70 1
8 {} {0.602508859295 0.342730172198 0.361610100972} O3 1.0 71 1
8 {} {0.342208428255 0.453877970018 0.382047552507} O4 1.0 72 1
16 {} {0.460620111129 0.477319444688 0.38201842179} 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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