#MD System 2.0

@Title neb0_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 {} {0.661217380776 0.663052324998 0.00117606093419} Pt1 1.0 1 1
78 {} {0.411203917269 0.913006233949 0.0010804930569} Pt2 1.0 2 1
78 {} {0.411246668333 0.662966357088 0.00123422533894} Pt3 1.0 3 1
78 {} {0.161140694834 0.913084009653 0.00119180818852} Pt4 1.0 4 1
78 {} {0.911262315934 0.412933624991 0.00121940225255} Pt5 1.0 5 1
78 {} {0.911194784471 0.162976376337 0.00121532734674} Pt6 1.0 6 1
78 {} {0.66126870603 0.412981660369 0.00119116130307} Pt7 1.0 7 1
78 {} {0.161102503644 0.163032515037 0.00117387024762} Pt8 1.0 8 1
78 {} {0.911242152514 0.913012028503 0.00132884668752} Pt9 1.0 9 1
78 {} {0.911256431249 0.663057115657 0.00127806371803} Pt10 1.0 10 1
78 {} {0.661248179434 0.913005982028 0.00121404311025} Pt11 1.0 11 1
78 {} {0.161078213508 0.663068801619 0.00129852593562} Pt12 1.0 12 1
78 {} {0.661317978423 0.162902343816 0.00121942689795} Pt13 1.0 13 1
78 {} {0.411231844409 0.412998510443 0.00123791317059} Pt14 1.0 14 1
78 {} {0.411271434407 0.163048183516 0.00123201652988} Pt15 1.0 15 1
78 {} {0.161165587637 0.413060738184 0.00123367634314} Pt16 1.0 16 1
78 {} {0.744763738405 0.746130951539 0.0799876556483} Pt17 1.0 17 1
78 {} {0.744655149311 0.496262198541 0.0799640972349} Pt18 1.0 18 1
78 {} {0.494596116299 0.746243392497 0.0800446260023} Pt19 1.0 19 1
78 {} {-0.0051590881267 0.496347241534 0.0801058801012} Pt20 1.0 20 1
78 {} {0.494534126911 -0.00374107547476 0.0799754176957} Pt21 1.0 21 1
78 {} {0.24448291323 0.246597345664 0.0800987602795} Pt22 1.0 22 1
78 {} {0.244602513885 -0.00366977265071 0.0799153185254} Pt23 1.0 23 1
78 {} {-0.00523397488697 0.246534679341 0.0801486618565} Pt24 1.0 24 1
78 {} {0.494371305068 0.496332617776 0.0800415901483} Pt25 1.0 25 1
78 {} {0.244504737693 0.74609039355 0.080041851665} Pt26 1.0 26 1
78 {} {0.244365839403 0.49635712463 0.0801669211106} Pt27 1.0 27 1
78 {} {-0.00520237050383 0.745864580471 0.0800377305191} Pt28 1.0 28 1
78 {} {0.744575295125 0.24630582409 0.0799739125392} Pt29 1.0 29 1
78 {} {0.744679716717 -0.00384285000415 0.0799943636711} Pt30 1.0 30 1
78 {} {0.4942899327 0.246453244515 0.0800856009159} Pt31 1.0 31 1
78 {} {-0.00521696735901 -0.00409669375464 0.0800531094127} Pt32 1.0 32 1
78 {} {0.328098218783 0.32924216352 0.15774339264} Pt33 1.0 33 1
78 {} {0.0783408353491 0.578943251384 0.15755697734} Pt34 1.0 34 1
78 {} {0.0787736872347 0.329302155426 0.157786451504} Pt35 1.0 35 1
78 {} {0.82816679714 0.578702269872 0.157246923204} Pt36 1.0 36 1
78 {} {0.578442809284 0.0792671238267 0.157363599487} Pt37 1.0 37 1
78 {} {0.578260621495 0.828866548524 0.157365559914} Pt38 1.0 38 1
78 {} {0.328230106081 0.0788523855729 0.15734462108} Pt39 1.0 39 1
78 {} {0.828142747885 0.829177515892 0.157191993596} Pt40 1.0 40 1
78 {} {0.578391716977 0.578443143488 0.157464744895} Pt41 1.0 41 1
78 {} {0.578481067324 0.328942854232 0.157221203802} Pt42 1.0 42 1
78 {} {0.328332792014 0.578809740954 0.157711219016} Pt43 1.0 43 1
78 {} {0.82820561944 0.328833001933 0.157373964926} Pt44 1.0 44 1
78 {} {0.328057419502 0.829147537761 0.157323975245} Pt45 1.0 45 1
78 {} {0.0778799777803 0.0791274867949 0.157251704294} Pt46 1.0 46 1
78 {} {0.0783923698674 0.828527046687 0.157603948484} Pt47 1.0 47 1
78 {} {0.827968569271 0.0793416819957 0.157403169516} Pt48 1.0 48 1
78 {} {0.414744804235 0.409815589736 0.236705562695} Pt49 1.0 49 1
78 {} {0.412607154456 0.160129218731 0.236375780939} Pt50 1.0 50 1
78 {} {0.161188515411 0.410666647036 0.236785160587} Pt51 1.0 51 1
78 {} {0.662125278298 0.161616053599 0.237374351985} Pt52 1.0 52 1
78 {} {0.161550275108 0.663438973728 0.236283518868} Pt53 1.0 53 1
78 {} {0.911003262856 0.912389554579 0.236529247341} Pt54 1.0 54 1
78 {} {0.909448662525 0.662634894818 0.235936713794} Pt55 1.0 55 1
78 {} {0.661611298828 0.911552996183 0.236545129606} Pt56 1.0 56 1
78 {} {0.162060011107 0.16043354661 0.236418053553} Pt57 1.0 57 1
78 {} {0.91117669124 0.411324950757 0.23650093696} Pt58 1.0 58 1
78 {} {0.912099189211 0.161340861573 0.236623827417} Pt59 1.0 59 1
78 {} {0.662361386238 0.411052093017 0.237351834791} Pt60 1.0 60 1
78 {} {0.41215483697 0.911094061852 0.236598468878} Pt61 1.0 61 1
78 {} {0.412872322116 0.661976843548 0.236867216311} Pt62 1.0 62 1
78 {} {0.162227014499 0.911981243144 0.236499058112} Pt63 1.0 63 1
78 {} {0.661747161083 0.661468924138 0.236687428565} Pt64 1.0 64 1
1 {} {0.565598110322 0.350865564456 0.319616004233} H1 1.0 65 1
1 {} {0.444581884656 0.573829854621 0.306859766133} H2 1.0 66 1
1 {} {0.253855525662 0.494232201691 0.324930964772} H3 1.0 67 1
1 {} {0.117829929466 0.629848383197 0.323482663998} H4 1.0 68 1
8 {} {0.426093726495 0.508974917106 0.332855366754} O1 1.0 69 1
8 {} {0.156612112552 0.534283380642 0.31435091603} O2 1.0 70 1
8 {} {0.623591866646 0.368021242642 0.376343588644} O3 1.0 71 1
8 {} {0.2979542032 0.514506667074 0.390045461739} O4 1.0 72 1
16 {} {0.453845836628 0.466958843943 0.392100544888} 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} {5.54344924077 9.60153643783 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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