#MD System 2.0

@Title neb1_max2_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 {} {0.66087555144 0.662988236223 0.00065150592732} Pt1 1.0 1 1
78 {} {0.411106313543 0.913012353812 0.000554214106491} Pt2 1.0 2 1
78 {} {0.410997281407 0.663103425892 0.000574070944547} Pt3 1.0 3 1
78 {} {0.160839512491 0.913070942585 0.000844680405578} Pt4 1.0 4 1
78 {} {0.910902551479 0.41289561015 0.000703126451081} Pt5 1.0 5 1
78 {} {0.91119314052 0.162723874095 0.00104420042051} Pt6 1.0 6 1
78 {} {0.661075785586 0.412878211903 0.000700513961897} Pt7 1.0 7 1
78 {} {0.160997605845 0.163094205402 0.000717625461679} Pt8 1.0 8 1
78 {} {0.91093998565 0.912999338827 0.001035292564} Pt9 1.0 9 1
78 {} {0.910673374782 0.663140374431 0.000544806521394} Pt10 1.0 10 1
78 {} {0.660865050113 0.912958574257 0.000794473445995} Pt11 1.0 11 1
78 {} {0.16090084356 0.663045370886 0.000496653608995} Pt12 1.0 12 1
78 {} {0.661065948963 0.162742356858 0.000890985936654} Pt13 1.0 13 1
78 {} {0.411149011367 0.412813935346 0.00064228634854} Pt14 1.0 14 1
78 {} {0.41110655756 0.162779391066 0.000849118808916} Pt15 1.0 15 1
78 {} {0.161005156361 0.412860879573 0.000507289629862} Pt16 1.0 16 1
78 {} {0.7444703612 0.74582846323 0.0797320790487} Pt17 1.0 17 1
78 {} {0.744740691152 0.495541471417 0.0796845203004} Pt18 1.0 18 1
78 {} {0.494484818768 0.746149281238 0.0796087379624} Pt19 1.0 19 1
78 {} {-0.00544105083611 0.495802258208 0.079436424315} Pt20 1.0 20 1
78 {} {0.494609209498 -0.00418799240695 0.0799475839124} Pt21 1.0 21 1
78 {} {0.244778995113 0.246002704291 0.0797899256423} Pt22 1.0 22 1
78 {} {0.244585164528 -0.00368530318583 0.0796199036368} Pt23 1.0 23 1
78 {} {-0.00498641189785 0.245702778179 0.0799451132228} Pt24 1.0 24 1
78 {} {0.494606652214 0.495803682497 0.0795114753774} Pt25 1.0 25 1
78 {} {0.244436110239 0.745857046243 0.0795846617954} Pt26 1.0 26 1
78 {} {0.244532067977 0.495718524699 0.0793345470411} Pt27 1.0 27 1
78 {} {-0.00538357168648 0.745654729958 0.0796903775048} Pt28 1.0 28 1
78 {} {0.74488490543 0.245457951322 0.0798777792174} Pt29 1.0 29 1
78 {} {0.744485984995 -0.00422794393663 0.0800456048485} Pt30 1.0 30 1
78 {} {0.494618847792 0.245742772891 0.0798580726634} Pt31 1.0 31 1
78 {} {-0.00507858750366 -0.00474146058648 0.0802954191068} Pt32 1.0 32 1
78 {} {0.328379233522 0.328475819524 0.157333015372} Pt33 1.0 33 1
78 {} {0.0778542073856 0.578473851461 0.156727540575} Pt34 1.0 34 1
78 {} {0.0779962477811 0.328453732626 0.157471320568} Pt35 1.0 35 1
78 {} {0.827938940788 0.578208664225 0.157198365475} Pt36 1.0 36 1
78 {} {0.578117945073 0.0788525169986 0.157821520426} Pt37 1.0 37 1
78 {} {0.578038541105 0.82879619215 0.157593119296} Pt38 1.0 38 1
78 {} {0.32791137843 0.0789907966369 0.157660237495} Pt39 1.0 39 1
78 {} {0.827758801628 0.829254968545 0.157492493212} Pt40 1.0 40 1
78 {} {0.578535524626 0.578491490122 0.157112686576} Pt41 1.0 41 1
78 {} {0.5789343395 0.328337983831 0.157264096601} Pt42 1.0 42 1
78 {} {0.328189774947 0.578629708716 0.15678907747} Pt43 1.0 43 1
78 {} {0.828674049927 0.327906991774 0.157546724483} Pt44 1.0 44 1
78 {} {0.327465268812 0.830017459545 0.157017810297} Pt45 1.0 45 1
78 {} {0.0780030732745 0.0786977436784 0.157782028151} Pt46 1.0 46 1
78 {} {0.0783348732374 0.828236584891 0.157872083891} Pt47 1.0 47 1
78 {} {0.828319087473 0.0784994759346 0.157939325188} Pt48 1.0 48 1
78 {} {0.412454511851 0.410321792167 0.235439575063} Pt49 1.0 49 1
78 {} {0.411732181861 0.160991643042 0.236901931455} Pt50 1.0 50 1
78 {} {0.160557372348 0.410553376555 0.235488527632} Pt51 1.0 51 1
78 {} {0.661772189817 0.161375513313 0.236998815994} Pt52 1.0 52 1
78 {} {0.161289210357 0.661418275126 0.235548265206} Pt53 1.0 53 1
78 {} {0.910974826061 0.911838367088 0.237129824024} Pt54 1.0 54 1
78 {} {0.909370920117 0.662423163956 0.235474908701} Pt55 1.0 55 1
78 {} {0.661043268473 0.912034347256 0.23694616909} Pt56 1.0 56 1
78 {} {0.16129676841 0.161039779213 0.236897774706} Pt57 1.0 57 1
78 {} {0.910776628579 0.411498132767 0.236641133461} Pt58 1.0 58 1
78 {} {0.911320186252 0.161473439016 0.237100469011} Pt59 1.0 59 1
78 {} {0.662356755926 0.411247919714 0.236335757715} Pt60 1.0 60 1
78 {} {0.411336476967 0.912063269053 0.236704725684} Pt61 1.0 61 1
78 {} {0.411848470336 0.663617485999 0.234967469853} Pt62 1.0 62 1
78 {} {0.161571679753 0.911994512104 0.236825218856} Pt63 1.0 63 1
78 {} {0.66135222845 0.661794648055 0.236631552311} Pt64 1.0 64 1
1 {} {0.561069934786 0.381297771926 0.335466080756} H1 1.0 65 1
1 {} {0.458991039834 0.572860679628 0.305314698984} H2 1.0 66 1
1 {} {0.246512877712 0.509649573866 0.329018360661} H3 1.0 67 1
1 {} {0.101950967798 0.642826319922 0.328992868346} H4 1.0 68 1
8 {} {0.425953942604 0.518978703925 0.324293565753} O1 1.0 69 1
8 {} {0.150596568232 0.546676031951 0.318463605672} O2 1.0 70 1
8 {} {0.595926687595 0.340164862432 0.36954842948} O3 1.0 71 1
8 {} {0.349589407851 0.45894337035 0.398990990206} O4 1.0 72 1
16 {} {0.46402987605 0.48138646161 0.387526166913} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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