#MD System 2.0

@Title neb1_max2_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 {} {0.6608101039 0.663047111227 0.000682006400143} Pt1 1.0 1 1
78 {} {0.41104467204 0.9130485037 0.000540028329969} Pt2 1.0 2 1
78 {} {0.410986862274 0.663119946409 0.000664639318569} Pt3 1.0 3 1
78 {} {0.16079604922 0.913109912039 0.000892787178381} Pt4 1.0 4 1
78 {} {0.910797138874 0.412926904782 0.000721222585173} Pt5 1.0 5 1
78 {} {0.911146589301 0.162726811064 0.00104281959698} Pt6 1.0 6 1
78 {} {0.661058321036 0.412909295985 0.000773157686347} Pt7 1.0 7 1
78 {} {0.16102293727 0.163026285543 0.000739171330918} Pt8 1.0 8 1
78 {} {0.910848363739 0.913032609225 0.00105189901659} Pt9 1.0 9 1
78 {} {0.910575950091 0.663190907536 0.000567460847149} Pt10 1.0 10 1
78 {} {0.660795177991 0.912975232936 0.000770561173566} Pt11 1.0 11 1
78 {} {0.160818123141 0.663090417882 0.000551431508471} Pt12 1.0 12 1
78 {} {0.661043433692 0.162715053817 0.000910375142671} Pt13 1.0 13 1
78 {} {0.411153098763 0.412805592653 0.000691631606024} Pt14 1.0 14 1
78 {} {0.411061534379 0.162813653904 0.00089287167929} Pt15 1.0 15 1
78 {} {0.160976514905 0.4128452792 0.00058027946424} Pt16 1.0 16 1
78 {} {0.744408687766 0.745860835197 0.0797738674792} Pt17 1.0 17 1
78 {} {0.744748158876 0.495538610579 0.0797581382251} Pt18 1.0 18 1
78 {} {0.494493550166 0.746171786498 0.0796440982587} Pt19 1.0 19 1
78 {} {-0.00554160657165 0.495806089374 0.0794376083565} Pt20 1.0 20 1
78 {} {0.494622957178 -0.00424152464265 0.0799668012321} Pt21 1.0 21 1
78 {} {0.244827532549 0.246004509169 0.079870835038} Pt22 1.0 22 1
78 {} {0.244641532622 -0.0037094987962 0.079668905889} Pt23 1.0 23 1
78 {} {-0.00493744240243 0.245600277316 0.0799291464674} Pt24 1.0 24 1
78 {} {0.494650307831 0.495792906963 0.0795475875841} Pt25 1.0 25 1
78 {} {0.244343907766 0.745879686083 0.0795981801815} Pt26 1.0 26 1
78 {} {0.24455599249 0.495656336838 0.0794040034475} Pt27 1.0 27 1
78 {} {-0.00543418547211 0.745646487036 0.0797229045502} Pt28 1.0 28 1
78 {} {0.744950559228 0.245351299335 0.0798917486004} Pt29 1.0 29 1
78 {} {0.744420838497 -0.00423974690891 0.0800702205168} Pt30 1.0 30 1
78 {} {0.494622819398 0.24570547261 0.0799176810594} Pt31 1.0 31 1
78 {} {-0.00510192551282 -0.00477280889531 0.0803312457689} Pt32 1.0 32 1
78 {} {0.328399952322 0.32841450931 0.157448227703} Pt33 1.0 33 1
78 {} {0.0778481154113 0.578368799448 0.156727592248} Pt34 1.0 34 1
78 {} {0.0779964066357 0.328381167674 0.15747295064} Pt35 1.0 35 1
78 {} {0.827948487068 0.578154898012 0.157263215144} Pt36 1.0 36 1
78 {} {0.578105569945 0.0787772449787 0.157877317723} Pt37 1.0 37 1
78 {} {0.577988600526 0.828772377119 0.157671300815} Pt38 1.0 38 1
78 {} {0.3278748142 0.0790656048897 0.157723385841} Pt39 1.0 39 1
78 {} {0.827737968167 0.829268267524 0.157525547059} Pt40 1.0 40 1
78 {} {0.578745211979 0.578413182413 0.157103090873} Pt41 1.0 41 1
78 {} {0.579195257748 0.328220095021 0.157298396188} Pt42 1.0 42 1
78 {} {0.328192199512 0.578690946262 0.156744550103} Pt43 1.0 43 1
78 {} {0.828928465288 0.327642877875 0.157581624003} Pt44 1.0 44 1
78 {} {0.327244326143 0.83036172568 0.156985574159} Pt45 1.0 45 1
78 {} {0.0779977696494 0.0786975763542 0.157865481727} Pt46 1.0 46 1
78 {} {0.0782919070529 0.828280150583 0.157927350298} Pt47 1.0 47 1
78 {} {0.828407688307 0.0783903537053 0.157996238535} Pt48 1.0 48 1
78 {} {0.412444308981 0.410333695646 0.23545128447} Pt49 1.0 49 1
78 {} {0.411663480671 0.160784323629 0.237015568115} Pt50 1.0 50 1
78 {} {0.16019457328 0.410641017749 0.235577323722} Pt51 1.0 51 1
78 {} {0.661835096696 0.161244638723 0.237095670834} Pt52 1.0 52 1
78 {} {0.161362446473 0.661513436802 0.235568797301} Pt53 1.0 53 1
78 {} {0.910986847447 0.911775002364 0.237222879057} Pt54 1.0 54 1
78 {} {0.909445572632 0.662399792833 0.235505748627} Pt55 1.0 55 1
78 {} {0.66115260584 0.911872193206 0.237043681704} Pt56 1.0 56 1
78 {} {0.161236368047 0.161008632813 0.237014894129} Pt57 1.0 57 1
78 {} {0.910867437067 0.4114150344 0.236736536162} Pt58 1.0 58 1
78 {} {0.911479018442 0.161299206958 0.237247991555} Pt59 1.0 59 1
78 {} {0.662691853771 0.411091993537 0.236428978612} Pt60 1.0 60 1
78 {} {0.411339845082 0.912211291259 0.236841562831} Pt61 1.0 61 1
78 {} {0.411736506132 0.664018405377 0.234639544847} Pt62 1.0 62 1
78 {} {0.161481830541 0.912162981453 0.236987045744} Pt63 1.0 63 1
78 {} {0.661458469704 0.661915255559 0.236744837665} Pt64 1.0 64 1
1 {} {0.539046044179 0.406374796335 0.326985560248} H1 1.0 65 1
1 {} {0.453293895994 0.56508813862 0.300614397593} H2 1.0 66 1
1 {} {0.246237553234 0.507094327116 0.329166353538} H3 1.0 67 1
1 {} {0.104196376335 0.641879449982 0.328544362263} H4 1.0 68 1
8 {} {0.447878779102 0.507093700482 0.323227902739} O1 1.0 69 1
8 {} {0.151535186357 0.546489873956 0.318090180734} O2 1.0 70 1
8 {} {0.602176213087 0.34772871675 0.374390761769} O3 1.0 71 1
8 {} {0.334255349885 0.476927632297 0.394420363383} O4 1.0 72 1
16 {} {0.476059177804 0.454621883389 0.399402007862} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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