#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 {} {0.660805738911 0.6630562941 0.000683606105426} Pt1 1.0 1 1
78 {} {0.411040175173 0.913053621801 0.000533420007257} Pt2 1.0 2 1
78 {} {0.410990391155 0.663127279119 0.000674595464896} Pt3 1.0 3 1
78 {} {0.160797685746 0.913115683075 0.00089287907473} Pt4 1.0 4 1
78 {} {0.910792222031 0.412931883448 0.000723664214429} Pt5 1.0 5 1
78 {} {0.911148833552 0.162730973191 0.00104170565256} Pt6 1.0 6 1
78 {} {0.66106221839 0.412915446327 0.000779398031495} Pt7 1.0 7 1
78 {} {0.161035727479 0.163024430275 0.000740225108858} Pt8 1.0 8 1
78 {} {0.910842199537 0.91303833961 0.00104635858612} Pt9 1.0 9 1
78 {} {0.910570818024 0.663194690531 0.000568086865011} Pt10 1.0 10 1
78 {} {0.660794485195 0.912976073267 0.000764528612956} Pt11 1.0 11 1
78 {} {0.160811055502 0.66310150103 0.000553488804577} Pt12 1.0 12 1
78 {} {0.661046717207 0.162710621563 0.000910329027803} Pt13 1.0 13 1
78 {} {0.411161716723 0.412803523636 0.000691779780211} Pt14 1.0 14 1
78 {} {0.411059183629 0.162818394156 0.000897841632784} Pt15 1.0 15 1
78 {} {0.160977171436 0.412841608994 0.000591655825984} Pt16 1.0 16 1
78 {} {0.744406130354 0.74586970173 0.0797758261259} Pt17 1.0 17 1
78 {} {0.7447563761 0.49554586765 0.0797646430477} Pt18 1.0 18 1
78 {} {0.494501464694 0.746178758568 0.0796468005171} Pt19 1.0 19 1
78 {} {-0.00554558996925 0.495807417911 0.0794375565121} Pt20 1.0 20 1
78 {} {0.494629525173 -0.00423909931057 0.0799638997416} Pt21 1.0 21 1
78 {} {0.244847777915 0.246017436363 0.0798917870979} Pt22 1.0 22 1
78 {} {0.244650065519 -0.00369805263991 0.0796682179697} Pt23 1.0 23 1
78 {} {-0.00492006575341 0.245595497989 0.0799278965432} Pt24 1.0 24 1
78 {} {0.494670387684 0.495784893227 0.0795480980574} Pt25 1.0 25 1
78 {} {0.244340684785 0.745887677286 0.0795911547305} Pt26 1.0 26 1
78 {} {0.244574144091 0.495644220213 0.0794033141211} Pt27 1.0 27 1
78 {} {-0.00544295167113 0.745657181236 0.0797176203148} Pt28 1.0 28 1
78 {} {0.744962236985 0.245348283052 0.079890076326} Pt29 1.0 29 1
78 {} {0.744413824309 -0.00423490020888 0.0800703463149} Pt30 1.0 30 1
78 {} {0.494623249996 0.24571271098 0.0799229301382} Pt31 1.0 31 1
78 {} {-0.00511027237088 -0.00474937160418 0.0803246879988} Pt32 1.0 32 1
78 {} {0.328419924527 0.328437171323 0.157474577352} Pt33 1.0 33 1
78 {} {0.0778441067686 0.57837070745 0.156725892908} Pt34 1.0 34 1
78 {} {0.0780006907099 0.328384071868 0.157477177064} Pt35 1.0 35 1
78 {} {0.827954368633 0.578158569524 0.157272310817} Pt36 1.0 36 1
78 {} {0.578100853513 0.0787706679836 0.157882832289} Pt37 1.0 37 1
78 {} {0.577991615196 0.828774979685 0.157680498554} Pt38 1.0 38 1
78 {} {0.327878757493 0.0790860365185 0.157733306935} Pt39 1.0 39 1
78 {} {0.827739837919 0.82929072016 0.157524746564} Pt40 1.0 40 1
78 {} {0.578765014249 0.578428115222 0.157103895595} Pt41 1.0 41 1
78 {} {0.579239117822 0.328202963962 0.157286129697} Pt42 1.0 42 1
78 {} {0.328193903926 0.578735005186 0.156730428302} Pt43 1.0 43 1
78 {} {0.828991735823 0.327607135826 0.157576363541} Pt44 1.0 44 1
78 {} {0.327216118225 0.830413117147 0.156981216367} Pt45 1.0 45 1
78 {} {0.0780017408931 0.0787225212572 0.157875391294} Pt46 1.0 46 1
78 {} {0.0782689501119 0.828337517257 0.157914430115} Pt47 1.0 47 1
78 {} {0.828427033416 0.0783944452465 0.157997532164} Pt48 1.0 48 1
78 {} {0.412442164749 0.410342703137 0.235422936635} Pt49 1.0 49 1
78 {} {0.411657008762 0.16075384287 0.237032541155} Pt50 1.0 50 1
78 {} {0.160097476456 0.410703287015 0.235608370114} Pt51 1.0 51 1
78 {} {0.661856043375 0.161224864345 0.237092636079} Pt52 1.0 52 1
78 {} {0.161354311021 0.661601645929 0.235547219741} Pt53 1.0 53 1
78 {} {0.910988228314 0.911793638582 0.237225495156} Pt54 1.0 54 1
78 {} {0.909464293733 0.662415550881 0.23551058773} Pt55 1.0 55 1
78 {} {0.661167526608 0.911865711328 0.237052723346} Pt56 1.0 56 1
78 {} {0.161231280044 0.161030149446 0.237032072296} Pt57 1.0 57 1
78 {} {0.910898221926 0.411425169914 0.236751657312} Pt58 1.0 58 1
78 {} {0.91151227437 0.161291755903 0.237263767831} Pt59 1.0 59 1
78 {} {0.662750667114 0.41113507104 0.236423613533} Pt60 1.0 60 1
78 {} {0.411342072149 0.912260547555 0.236857726384} Pt61 1.0 61 1
78 {} {0.411782180935 0.66406204173 0.234657888218} Pt62 1.0 62 1
78 {} {0.161468858074 0.912212419118 0.236998891473} Pt63 1.0 63 1
78 {} {0.661473582988 0.661951737829 0.236770201647} Pt64 1.0 64 1
1 {} {0.542827790451 0.40171048175 0.326138176552} H1 1.0 65 1
1 {} {0.453580066567 0.565657559709 0.299717742163} H2 1.0 66 1
1 {} {0.247955257821 0.5059350617 0.329219132975} H3 1.0 67 1
1 {} {0.103709187086 0.642804374752 0.328498085661} H4 1.0 68 1
8 {} {0.445273044388 0.507834227651 0.324814722132} O1 1.0 69 1
8 {} {0.150680137305 0.545520418508 0.317966688883} O2 1.0 70 1
8 {} {0.607313008474 0.347660578824 0.373120700316} O3 1.0 71 1
8 {} {0.328865618706 0.481817192062 0.394063225856} O4 1.0 72 1
16 {} {0.474146733792 0.453627073239 0.401119442142} 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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