#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 {} {0.660862370965 0.662989897074 0.00064350674469} Pt1 1.0 1 1
78 {} {0.411078057341 0.913007119785 0.000562596580612} Pt2 1.0 2 1
78 {} {0.410983124931 0.663080961941 0.00058331419094} Pt3 1.0 3 1
78 {} {0.160815714085 0.913055574078 0.000859185363943} Pt4 1.0 4 1
78 {} {0.910879803437 0.412888062837 0.000681070958166} Pt5 1.0 5 1
78 {} {0.911158230558 0.162698926192 0.00105212725533} Pt6 1.0 6 1
78 {} {0.661064250706 0.41285987387 0.00070291457439} Pt7 1.0 7 1
78 {} {0.160977095196 0.163057044294 0.000735996569158} Pt8 1.0 8 1
78 {} {0.910926383146 0.912990277292 0.00104975279203} Pt9 1.0 9 1
78 {} {0.910642022617 0.663152896731 0.00055195837159} Pt10 1.0 10 1
78 {} {0.660845718156 0.912943479813 0.000797431171529} Pt11 1.0 11 1
78 {} {0.160873678384 0.66305098489 0.000511853618317} Pt12 1.0 12 1
78 {} {0.661051441619 0.162729408514 0.000893158262159} Pt13 1.0 13 1
78 {} {0.411137308318 0.412805853654 0.000638537290361} Pt14 1.0 14 1
78 {} {0.411089861979 0.162781806548 0.000852018822956} Pt15 1.0 15 1
78 {} {0.160973803918 0.412864259026 0.000493811930028} Pt16 1.0 16 1
78 {} {0.744464510533 0.745805299772 0.07973936053} Pt17 1.0 17 1
78 {} {0.744778190023 0.495497136373 0.0796570014417} Pt18 1.0 18 1
78 {} {0.494542453379 0.746096582637 0.0795833917513} Pt19 1.0 19 1
78 {} {-0.00547763992939 0.495775494124 0.0794120240851} Pt20 1.0 20 1
78 {} {0.494613018087 -0.0042025884563 0.0799458912649} Pt21 1.0 21 1
78 {} {0.244760112735 0.246026646922 0.079781946088} Pt22 1.0 22 1
78 {} {0.244536940385 -0.00368712905897 0.0796016826844} Pt23 1.0 23 1
78 {} {-0.0050918909818 0.245693115576 0.0799365390662} Pt24 1.0 24 1
78 {} {0.494573068196 0.495767333936 0.079483289028} Pt25 1.0 25 1
78 {} {0.244380854396 0.745809381346 0.0795833126718} Pt26 1.0 26 1
78 {} {0.244495070687 0.495688523991 0.0793291854368} Pt27 1.0 27 1
78 {} {-0.00540772126315 0.745621818497 0.0797112831332} Pt28 1.0 28 1
78 {} {0.744833037829 0.245440222666 0.0798866730118} Pt29 1.0 29 1
78 {} {0.7444821357 -0.00426427459856 0.0800527080542} Pt30 1.0 30 1
78 {} {0.494629161067 0.245736227522 0.0798514012264} Pt31 1.0 31 1
78 {} {-0.00511095547271 -0.00479122436274 0.0803161394584} Pt32 1.0 32 1
78 {} {0.328389636079 0.32830194554 0.157293437327} Pt33 1.0 33 1
78 {} {0.0777875767515 0.578397630732 0.156723506165} Pt34 1.0 34 1
78 {} {0.0779328060984 0.328365730842 0.157418984881} Pt35 1.0 35 1
78 {} {0.827954588944 0.578165384684 0.15718437655} Pt36 1.0 36 1
78 {} {0.578139949826 0.0787830204563 0.157825258561} Pt37 1.0 37 1
78 {} {0.577996541718 0.828792296465 0.157587136154} Pt38 1.0 38 1
78 {} {0.327869326735 0.0790147802894 0.157653856891} Pt39 1.0 39 1
78 {} {0.827729801305 0.829242215703 0.157504169404} Pt40 1.0 40 1
78 {} {0.578735944254 0.578355319505 0.156947498364} Pt41 1.0 41 1
78 {} {0.578919567505 0.328234781659 0.157205342316} Pt42 1.0 42 1
78 {} {0.328083906186 0.578539220116 0.156653714888} Pt43 1.0 43 1
78 {} {0.82883895111 0.327729364779 0.157487500434} Pt44 1.0 44 1
78 {} {0.327135641087 0.830565422624 0.15680015737} Pt45 1.0 45 1
78 {} {0.0779268696925 0.078672672637 0.157793904525} Pt46 1.0 46 1
78 {} {0.0783467259818 0.828155994764 0.157894911831} Pt47 1.0 47 1
78 {} {0.828306220147 0.0784265642194 0.157952553159} Pt48 1.0 48 1
78 {} {0.412141251735 0.410093436815 0.235048108848} Pt49 1.0 49 1
78 {} {0.411733239626 0.160797684839 0.236908771765} Pt50 1.0 50 1
78 {} {0.160498253863 0.410291119949 0.235372852176} Pt51 1.0 51 1
78 {} {0.661813549841 0.161247551745 0.236988196365} Pt52 1.0 52 1
78 {} {0.161165049734 0.661497378195 0.235502912254} Pt53 1.0 53 1
78 {} {0.910949088362 0.91175417082 0.237158823541} Pt54 1.0 54 1
78 {} {0.909352843876 0.662326238406 0.235478113519} Pt55 1.0 55 1
78 {} {0.66104406287 0.911957539922 0.236958087255} Pt56 1.0 56 1
78 {} {0.161277028383 0.160972245798 0.236884378719} Pt57 1.0 57 1
78 {} {0.9108517118 0.411430997023 0.236635152545} Pt58 1.0 58 1
78 {} {0.911417581034 0.161309503371 0.237110914776} Pt59 1.0 59 1
78 {} {0.6630314365 0.410972632612 0.235891828347} Pt60 1.0 60 1
78 {} {0.411309643495 0.912108332539 0.236715501858} Pt61 1.0 61 1
78 {} {0.41148911637 0.66479148932 0.23402904376} Pt62 1.0 62 1
78 {} {0.161484797865 0.912036402727 0.236877704834} Pt63 1.0 63 1
78 {} {0.661346458316 0.661749528395 0.23658626661} Pt64 1.0 64 1
1 {} {0.532877160108 0.420412813314 0.325588712567} H1 1.0 65 1
1 {} {0.459133506534 0.569872467526 0.299503067569} H2 1.0 66 1
1 {} {0.246401026395 0.508536344314 0.329877477263} H3 1.0 67 1
1 {} {0.101784082163 0.643822526524 0.329518215195} H4 1.0 68 1
8 {} {0.438906416633 0.508421871428 0.320901532042} O1 1.0 69 1
8 {} {0.151596249264 0.548877446545 0.317967172268} O2 1.0 70 1
8 {} {0.598279676189 0.333720812931 0.381430955531} O3 1.0 71 1
8 {} {0.349206897763 0.457638795891 0.398071753712} O4 1.0 72 1
16 {} {0.477620743977 0.462968760426 0.397368485644} 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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