#MD System 2.0

@Title neb1_max2_image02

@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 {} {0.660859838974 0.663123839011 0.000667998711618} Pt1 1.0 1 1
78 {} {0.411075197247 0.913084936054 0.000480272946824} Pt2 1.0 2 1
78 {} {0.411072164071 0.663175339536 0.000659020801332} Pt3 1.0 3 1
78 {} {0.160843861996 0.913184495775 0.000805308569154} Pt4 1.0 4 1
78 {} {0.910880227249 0.412964940936 0.000728081779526} Pt5 1.0 5 1
78 {} {0.911253968819 0.162771800107 0.00101323962877} Pt6 1.0 6 1
78 {} {0.661158484668 0.412944919644 0.000758371326931} Pt7 1.0 7 1
78 {} {0.161171356601 0.163078676295 0.00077774916341} Pt8 1.0 8 1
78 {} {0.910858398501 0.913073746511 0.000927991725892} Pt9 1.0 9 1
78 {} {0.910612028038 0.663199975835 0.000540729441023} Pt10 1.0 10 1
78 {} {0.660885078998 0.912963364988 0.000705699614999} Pt11 1.0 11 1
78 {} {0.160811073624 0.663162782553 0.000488594008012} Pt12 1.0 12 1
78 {} {0.661142843658 0.16266008667 0.000879099778309} Pt13 1.0 13 1
78 {} {0.411249178345 0.412792700618 0.000631593108811} Pt14 1.0 14 1
78 {} {0.411097669466 0.162860400178 0.000942139267332} Pt15 1.0 15 1
78 {} {0.161047109771 0.412823148282 0.000674941670221} Pt16 1.0 16 1
78 {} {0.744482575578 0.74594957128 0.0797658076763} Pt17 1.0 17 1
78 {} {0.744939273635 0.495653525115 0.0797208958792} Pt18 1.0 18 1
78 {} {0.494650040412 0.746247175734 0.0796095687519} Pt19 1.0 19 1
78 {} {-0.00546665415863 0.495875355598 0.0794604645393} Pt20 1.0 20 1
78 {} {0.494761039647 -0.00417287885775 0.0799207044997} Pt21 1.0 21 1
78 {} {0.245092271834 0.246230694665 0.0800948298886} Pt22 1.0 22 1
78 {} {0.244715636342 -0.00346418745542 0.0795979462241} Pt23 1.0 23 1
78 {} {-0.00469774333199 0.245771121907 0.0799372174596} Pt24 1.0 24 1
78 {} {0.494886606664 0.495734410541 0.0794560781246} Pt25 1.0 25 1
78 {} {0.244377277419 0.746027851968 0.0794106932663} Pt26 1.0 26 1
78 {} {0.244772329291 0.495652264185 0.0793485063735} Pt27 1.0 27 1
78 {} {-0.00548803380861 0.745793138136 0.079587806858} Pt28 1.0 28 1
78 {} {0.74503172005 0.245455074855 0.0798165201803} Pt29 1.0 29 1
78 {} {0.744419780429 -0.00413566037893 0.0800262403837} Pt30 1.0 30 1
78 {} {0.494667261353 0.245871204886 0.0799392287624} Pt31 1.0 31 1
78 {} {-0.00519748029041 -0.004351331451 0.0801725388931} Pt32 1.0 32 1
78 {} {0.328643163767 0.328929284996 0.157795304302} Pt33 1.0 33 1
78 {} {0.0778199101938 0.578610557895 0.156712856176} Pt34 1.0 34 1
78 {} {0.0782547294035 0.328641670816 0.157644995934} Pt35 1.0 35 1
78 {} {0.82811114451 0.578303901921 0.157331027614} Pt36 1.0 36 1
78 {} {0.578054925795 0.0788542348503 0.157908987903} Pt37 1.0 37 1
78 {} {0.578047769909 0.828944417414 0.157708228249} Pt38 1.0 38 1
78 {} {0.327976963902 0.0793514720161 0.157806226995} Pt39 1.0 39 1
78 {} {0.827806011671 0.829565916077 0.157476505465} Pt40 1.0 40 1
78 {} {0.578969565157 0.578678787511 0.1570219968} Pt41 1.0 41 1
78 {} {0.579491274395 0.328212854269 0.1571146825} Pt42 1.0 42 1
78 {} {0.328292541558 0.579297143722 0.156476574756} Pt43 1.0 43 1
78 {} {0.82962083404 0.327490979292 0.157451291662} Pt44 1.0 44 1
78 {} {0.326989609638 0.831039632829 0.15683507408} Pt45 1.0 45 1
78 {} {0.078109793063 0.079170658681 0.157900227002} Pt46 1.0 46 1
78 {} {0.0779966605343 0.829214999729 0.157579464555} Pt47 1.0 47 1
78 {} {0.828508326135 0.0786738539574 0.157946431902} Pt48 1.0 48 1
78 {} {0.41196893982 0.410954552403 0.235078787324} Pt49 1.0 49 1
78 {} {0.411625998456 0.160798285386 0.237152787664} Pt50 1.0 50 1
78 {} {0.159342254346 0.411758308317 0.235996085121} Pt51 1.0 51 1
78 {} {0.662074766848 0.161196665628 0.236877029127} Pt52 1.0 52 1
78 {} {0.160989566595 0.663103956166 0.235013440717} Pt53 1.0 53 1
78 {} {0.911015215944 0.912210445749 0.237159039931} Pt54 1.0 54 1
78 {} {0.909596790382 0.66289768893 0.235558165443} Pt55 1.0 55 1
78 {} {0.661302449369 0.912095899686 0.237087563416} Pt56 1.0 56 1
78 {} {0.16127369505 0.161490028094 0.237173659915} Pt57 1.0 57 1
78 {} {0.911135401539 0.411752108041 0.236842668752} Pt58 1.0 58 1
78 {} {0.911729839614 0.161519612217 0.237291160001} Pt59 1.0 59 1
78 {} {0.663854665216 0.411626375533 0.235772490648} Pt60 1.0 60 1
78 {} {0.411372012998 0.912831747082 0.236917836306} Pt61 1.0 61 1
78 {} {0.412011694888 0.665395047513 0.234375630047} Pt62 1.0 62 1
78 {} {0.161420151813 0.912803960651 0.236956643428} Pt63 1.0 63 1
78 {} {0.661632626618 0.662362284908 0.236870002228} Pt64 1.0 64 1
1 {} {0.553714774555 0.387483504484 0.321704016079} H1 1.0 65 1
1 {} {0.451266970322 0.563250032331 0.301663338062} H2 1.0 66 1
1 {} {0.250142618812 0.501419043989 0.327448751909} H3 1.0 67 1
1 {} {0.103757725962 0.637682750876 0.326220932421} H4 1.0 68 1
8 {} {0.440460260426 0.498211085801 0.324582014823} O1 1.0 69 1
8 {} {0.15242236106 0.538720118696 0.320563510592} O2 1.0 70 1
8 {} {0.598545641934 0.377946357067 0.376828769658} O3 1.0 71 1
8 {} {0.324004552985 0.510127616872 0.396393385944} O4 1.0 72 1
16 {} {0.474845559222 0.421699106866 0.401997928111} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924076 9.60153643782 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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