#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 {} {0.660730277206 0.663055900829 0.000709685312229} Pt1 1.0 1 1
78 {} {0.410958758093 0.913074020203 0.000541224441939} Pt2 1.0 2 1
78 {} {0.410938550729 0.663144442826 0.000770741627805} Pt3 1.0 3 1
78 {} {0.160765576703 0.913101138735 0.000978074719204} Pt4 1.0 4 1
78 {} {0.910683359935 0.412930526965 0.00074457418461} Pt5 1.0 5 1
78 {} {0.911086974462 0.162719689856 0.00106590643877} Pt6 1.0 6 1
78 {} {0.661001102264 0.412937310124 0.000848201703297} Pt7 1.0 7 1
78 {} {0.160994043269 0.162955858289 0.000704496609042} Pt8 1.0 8 1
78 {} {0.910791053781 0.913046032529 0.00111753305552} Pt9 1.0 9 1
78 {} {0.91049964031 0.663212337176 0.000601946474057} Pt10 1.0 10 1
78 {} {0.660710866006 0.912994530541 0.000780011239631} Pt11 1.0 11 1
78 {} {0.160758465923 0.663131369636 0.000633880926497} Pt12 1.0 12 1
78 {} {0.660992801767 0.162718422754 0.000938272168398} Pt13 1.0 13 1
78 {} {0.411139638467 0.412808010085 0.000749708347534} Pt14 1.0 14 1
78 {} {0.411011200959 0.162804132472 0.000891506652937} Pt15 1.0 15 1
78 {} {0.160905893068 0.412843916989 0.000602608189405} Pt16 1.0 16 1
78 {} {0.744325447542 0.745852459968 0.079787736856} Pt17 1.0 17 1
78 {} {0.744683715791 0.495486875843 0.0798354918184} Pt18 1.0 18 1
78 {} {0.494448487461 0.746146112395 0.0796947721631} Pt19 1.0 19 1
78 {} {-0.0056717546115 0.495737961389 0.0793999025885} Pt20 1.0 20 1
78 {} {0.494566734301 -0.00426540413109 0.0799701272829} Pt21 1.0 21 1
78 {} {0.244745300497 0.245878506105 0.0798408779798} Pt22 1.0 22 1
78 {} {0.244622060067 -0.00378731413794 0.0796984272044} Pt23 1.0 23 1
78 {} {-0.00501211810384 0.245396010586 0.0799070928965} Pt24 1.0 24 1
78 {} {0.494640861491 0.495716147921 0.0796472873076} Pt25 1.0 25 1
78 {} {0.244278536927 0.745804154742 0.0796980966935} Pt26 1.0 26 1
78 {} {0.244562518929 0.495526931371 0.0794184167394} Pt27 1.0 27 1
78 {} {-0.00548601673817 0.74562060669 0.0797894638117} Pt28 1.0 28 1
78 {} {0.744964174956 0.245235478637 0.0799398756821} Pt29 1.0 29 1
78 {} {0.744353035211 -0.0043003839372 0.0801089071697} Pt30 1.0 30 1
78 {} {0.494606743759 0.245648233741 0.0799453726857} Pt31 1.0 31 1
78 {} {-0.00511663517418 -0.00491533221806 0.0804071965345} Pt32 1.0 32 1
78 {} {0.328509611465 0.328225372927 0.157481249661} Pt33 1.0 33 1
78 {} {0.0777794178171 0.578167031767 0.156746434046} Pt34 1.0 34 1
78 {} {0.0777190133348 0.328150254739 0.157347972433} Pt35 1.0 35 1
78 {} {0.827884506168 0.578025023818 0.157292073772} Pt36 1.0 36 1
78 {} {0.578112439553 0.0786464890843 0.157916019587} Pt37 1.0 37 1
78 {} {0.577960001138 0.828618522364 0.157730474364} Pt38 1.0 38 1
78 {} {0.32781696857 0.0789657013844 0.15774232337} Pt39 1.0 39 1
78 {} {0.827694267113 0.829222315432 0.157570100715} Pt40 1.0 40 1
78 {} {0.578686819289 0.57828496805 0.157235279128} Pt41 1.0 41 1
78 {} {0.579359763958 0.328006403746 0.157344509971} Pt42 1.0 42 1
78 {} {0.328065646317 0.578602771089 0.15685189738} Pt43 1.0 43 1
78 {} {0.828924207012 0.327405222151 0.157670897878} Pt44 1.0 44 1
78 {} {0.327188076504 0.830217197277 0.157100794873} Pt45 1.0 45 1
78 {} {0.0779115544526 0.0785099490327 0.157932433878} Pt46 1.0 46 1
78 {} {0.0783738008047 0.827943343819 0.158144931897} Pt47 1.0 47 1
78 {} {0.828483192798 0.0781840291269 0.158071835918} Pt48 1.0 48 1
78 {} {0.412704185742 0.409795977205 0.235486157533} Pt49 1.0 49 1
78 {} {0.411651727961 0.160430898511 0.2370241052} Pt50 1.0 50 1
78 {} {0.160033575432 0.409969935134 0.235391614743} Pt51 1.0 51 1
78 {} {0.661936074211 0.16084469779 0.237136715383} Pt52 1.0 52 1
78 {} {0.161465047851 0.660988768061 0.235902105845} Pt53 1.0 53 1
78 {} {0.910927637404 0.911570658728 0.237294439914} Pt54 1.0 54 1
78 {} {0.909438629716 0.662085842415 0.23547725601} Pt55 1.0 55 1
78 {} {0.66114638908 0.911638931355 0.237078491466} Pt56 1.0 56 1
78 {} {0.161157390331 0.160780120113 0.237016546537} Pt57 1.0 57 1
78 {} {0.910839337542 0.411187904316 0.236772164179} Pt58 1.0 58 1
78 {} {0.911488803193 0.161072986874 0.2373460749} Pt59 1.0 59 1
78 {} {0.66270617595 0.411063031977 0.23666404253} Pt60 1.0 60 1
78 {} {0.411329239912 0.912016414287 0.236911949531} Pt61 1.0 61 1
78 {} {0.411931502923 0.663618800009 0.23491250643} Pt62 1.0 62 1
78 {} {0.161462223924 0.911997876833 0.237116758365} Pt63 1.0 63 1
78 {} {0.661387961347 0.661765558446 0.236863551401} Pt64 1.0 64 1
1 {} {0.567061282578 0.372689625537 0.326185094237} H1 1.0 65 1
1 {} {0.456776023294 0.557848157944 0.299582975272} H2 1.0 66 1
1 {} {0.247744708412 0.504483144195 0.33000560064} H3 1.0 67 1
1 {} {0.102884929281 0.646097090519 0.329356243958} H4 1.0 68 1
8 {} {0.429459656628 0.538242523477 0.334014987343} O1 1.0 69 1
8 {} {0.151108004224 0.550252107796 0.317059799809} O2 1.0 70 1
8 {} {0.605476003222 0.351769436778 0.36841953734} O3 1.0 71 1
8 {} {0.324936618164 0.479627139711 0.391851487605} O4 1.0 72 1
16 {} {0.471162428358 0.461048524455 0.394964540183} 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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