#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 {} {0.660913708844 0.663019581937 0.0006148960744} Pt1 1.0 1 1
78 {} {0.411092987869 0.913013344579 0.000517455021362} Pt2 1.0 2 1
78 {} {0.411011142882 0.663096346061 0.000512252070182} Pt3 1.0 3 1
78 {} {0.16082373461 0.913081858964 0.000775496892358} Pt4 1.0 4 1
78 {} {0.910968023967 0.412872598013 0.000649185336788} Pt5 1.0 5 1
78 {} {0.911234431096 0.162674933676 0.00100621189641} Pt6 1.0 6 1
78 {} {0.661144552951 0.412834366158 0.000647966607689} Pt7 1.0 7 1
78 {} {0.161064216269 0.163090358611 0.000769218849436} Pt8 1.0 8 1
78 {} {0.910939523652 0.912997847865 0.000950083583061} Pt9 1.0 9 1
78 {} {0.910655333617 0.663153910643 0.000517276223189} Pt10 1.0 10 1
78 {} {0.660928581737 0.912887992962 0.000755697146834} Pt11 1.0 11 1
78 {} {0.160857623368 0.663073714065 0.000445007143531} Pt12 1.0 12 1
78 {} {0.661121069958 0.162658993931 0.00086142235617} Pt13 1.0 13 1
78 {} {0.411165892645 0.412778034257 0.000547089638126} Pt14 1.0 14 1
78 {} {0.411108567887 0.162781818647 0.000892119848982} Pt15 1.0 15 1
78 {} {0.161014470305 0.41284841023 0.000530830542029} Pt16 1.0 16 1
78 {} {0.744520936225 0.745842684144 0.0797336299537} Pt17 1.0 17 1
78 {} {0.744858729741 0.495602721574 0.0795823408937} Pt18 1.0 18 1
78 {} {0.494615699198 0.746161443772 0.0795091160998} Pt19 1.0 19 1
78 {} {-0.00537756140652 0.495847946785 0.0794375401498} Pt20 1.0 20 1
78 {} {0.494689473919 -0.0041523706591 0.0799154146768} Pt21 1.0 21 1
78 {} {0.244947656262 0.246272994019 0.0799623329324} Pt22 1.0 22 1
78 {} {0.244592197481 -0.0035477994953 0.0795736135354} Pt23 1.0 23 1
78 {} {-0.00492814256818 0.24585615172 0.0799342479959} Pt24 1.0 24 1
78 {} {0.494657250771 0.495789138317 0.0793487337416} Pt25 1.0 25 1
78 {} {0.244447862262 0.745888665765 0.0794232256072} Pt26 1.0 26 1
78 {} {0.244625125406 0.495751077831 0.0793038789289} Pt27 1.0 27 1
78 {} {-0.00543217720792 0.745686702823 0.0796118024258} Pt28 1.0 28 1
78 {} {0.744827799999 0.24554350188 0.0798104773249} Pt29 1.0 29 1
78 {} {0.744486204175 -0.00420101035659 0.0800085698413} Pt30 1.0 30 1
78 {} {0.494623827479 0.245907266088 0.0798405211383} Pt31 1.0 31 1
78 {} {-0.00516970729782 -0.00453032389015 0.080194796456} Pt32 1.0 32 1
78 {} {0.32868025329 0.328776980377 0.157618745474} Pt33 1.0 33 1
78 {} {0.0778127522019 0.578571412117 0.156701661781} Pt34 1.0 34 1
78 {} {0.0782716330831 0.328606528125 0.157575336746} Pt35 1.0 35 1
78 {} {0.828053590742 0.578294920073 0.157187820472} Pt36 1.0 36 1
78 {} {0.578111321263 0.0788635268354 0.157831107325} Pt37 1.0 37 1
78 {} {0.577994610117 0.829027393479 0.157560624513} Pt38 1.0 38 1
78 {} {0.327913984875 0.0792505465005 0.157681345957} Pt39 1.0 39 1
78 {} {0.827794685621 0.829404189114 0.157458468436} Pt40 1.0 40 1
78 {} {0.578866172614 0.578579616949 0.156780823878} Pt41 1.0 41 1
78 {} {0.578818048125 0.32836355595 0.157101421222} Pt42 1.0 42 1
78 {} {0.328258093698 0.578824152332 0.156431681149} Pt43 1.0 43 1
78 {} {0.829200282225 0.327729138097 0.157317691304} Pt44 1.0 44 1
78 {} {0.327003642776 0.830974030962 0.156640202794} Pt45 1.0 45 1
78 {} {0.0780018130116 0.0789968585136 0.157774994251} Pt46 1.0 46 1
78 {} {0.0781262257278 0.828821550944 0.157575905522} Pt47 1.0 47 1
78 {} {0.828280220258 0.0786951451527 0.157878794541} Pt48 1.0 48 1
78 {} {0.41166070417 0.411078018245 0.235300422267} Pt49 1.0 49 1
78 {} {0.411725955404 0.160837603008 0.23701469223} Pt50 1.0 50 1
78 {} {0.15995788012 0.411435747414 0.235760785437} Pt51 1.0 51 1
78 {} {0.66194340413 0.16140473854 0.236907020237} Pt52 1.0 52 1
78 {} {0.160728750331 0.662854615444 0.234954925481} Pt53 1.0 53 1
78 {} {0.911014479648 0.912051240801 0.237113632112} Pt54 1.0 54 1
78 {} {0.909470520113 0.662726807774 0.235543425195} Pt55 1.0 55 1
78 {} {0.661141491612 0.912175066019 0.236983125364} Pt56 1.0 56 1
78 {} {0.161341466733 0.161319383968 0.236963163944} Pt57 1.0 57 1
78 {} {0.911041138509 0.411733012514 0.23664485992} Pt58 1.0 58 1
78 {} {0.911587419947 0.161501432096 0.23708439021} Pt59 1.0 59 1
78 {} {0.663808177617 0.411251646787 0.235476564297} Pt60 1.0 60 1
78 {} {0.411334942339 0.912572534846 0.236722794797} Pt61 1.0 61 1
78 {} {0.411553696192 0.666141879618 0.233639635548} Pt62 1.0 62 1
78 {} {0.161394629766 0.912472955145 0.236820699608} Pt63 1.0 63 1
78 {} {0.661509155301 0.662119264939 0.236579112946} Pt64 1.0 64 1
1 {} {0.530496937224 0.419547596533 0.321876681991} H1 1.0 65 1
1 {} {0.455448569052 0.565585931203 0.299085286534} H2 1.0 66 1
1 {} {0.248184183933 0.508047152367 0.328520401613} H3 1.0 67 1
1 {} {0.102656255118 0.640461751534 0.32790396535} H4 1.0 68 1
8 {} {0.438242248708 0.497169455741 0.315231521939} O1 1.0 69 1
8 {} {0.151140895225 0.542145322218 0.31974255712} O2 1.0 70 1
8 {} {0.599612052167 0.350958780705 0.382610659078} O3 1.0 71 1
8 {} {0.345259695458 0.480233638844 0.39511231027} O4 1.0 72 1
16 {} {0.481693129032 0.436131391819 0.412889682695} 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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