#MD System 2.0

@Title neb1_max1_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 {} {0.664515485767 0.66544012244 -0.000257627712345} Pt1 1.0 1 1
78 {} {0.414729277787 0.915227688384 -0.000329280550099} Pt2 1.0 2 1
78 {} {0.414695167646 0.665478764077 -0.000323060452658} Pt3 1.0 3 1
78 {} {0.164568928718 0.915493815852 -0.000500016254078} Pt4 1.0 4 1
78 {} {0.914689704361 0.415299124071 1.84583481643e-05} Pt5 1.0 5 1
78 {} {0.914568233977 0.165457269041 -0.000303936347063} Pt6 1.0 6 1
78 {} {0.66477587977 0.415247264759 -0.00039831293712} Pt7 1.0 7 1
78 {} {0.164635350437 0.165500119122 7.83108810283e-05} Pt8 1.0 8 1
78 {} {0.914410466823 0.915579099395 -0.000484243643468} Pt9 1.0 9 1
78 {} {0.91447286794 0.665402343389 -0.000194331293788} Pt10 1.0 10 1
78 {} {0.664629875703 0.915318599905 -0.000398027684896} Pt11 1.0 11 1
78 {} {0.164534178935 0.665466965214 -0.000345078091753} Pt12 1.0 12 1
78 {} {0.664853746154 0.165188570479 -0.000345719597531} Pt13 1.0 13 1
78 {} {0.414730010097 0.415213558418 -0.000334711525031} Pt14 1.0 14 1
78 {} {0.414674430329 0.165205158831 -4.88073325516e-05} Pt15 1.0 15 1
78 {} {0.164575132419 0.415229275865 -2.34637942028e-05} Pt16 1.0 16 1
78 {} {0.748162709008 0.748361994144 0.0788116750988} Pt17 1.0 17 1
78 {} {0.748286054434 0.498632605031 0.0788214453577} Pt18 1.0 18 1
78 {} {0.49823199455 0.748518818828 0.0789059239644} Pt19 1.0 19 1
78 {} {-0.00132637726604 0.498290067262 0.0793827787597} Pt20 1.0 20 1
78 {} {0.498029494442 -0.00153048206958 0.0788447748266} Pt21 1.0 21 1
78 {} {0.247937691667 0.24912133367 0.0795346132617} Pt22 1.0 22 1
78 {} {0.248326382565 -0.00123635157534 0.0787470208404} Pt23 1.0 23 1
78 {} {-0.00108678746125 0.249217932532 0.0793207033967} Pt24 1.0 24 1
78 {} {0.498251958387 0.498543515245 0.0785247011424} Pt25 1.0 25 1
78 {} {0.248134658587 0.748774942824 0.078527553777} Pt26 1.0 26 1
78 {} {0.247959687039 0.498431366563 0.0788772525294} Pt27 1.0 27 1
78 {} {-0.0017683641705 0.748203232247 0.0786288999458} Pt28 1.0 28 1
78 {} {0.748441467566 0.248559478006 0.0787779023594} Pt29 1.0 29 1
78 {} {0.748010046851 -0.00118341987965 0.0787321215997} Pt30 1.0 30 1
78 {} {0.497502266475 0.248768362907 0.0788142781147} Pt31 1.0 31 1
78 {} {-0.00198810061282 -0.000832074249079 0.0785641622107} Pt32 1.0 32 1
78 {} {0.330399406411 0.332074512954 0.156880347585} Pt33 1.0 33 1
78 {} {0.081760157277 0.581616725163 0.15679450719} Pt34 1.0 34 1
78 {} {0.0826238069651 0.33263464056 0.158075367323} Pt35 1.0 35 1
78 {} {0.831516530893 0.581566777498 0.156616997013} Pt36 1.0 36 1
78 {} {0.581627952027 0.081961840016 0.156391711501} Pt37 1.0 37 1
78 {} {0.581904829023 0.831679140121 0.156421414923} Pt38 1.0 38 1
78 {} {0.33167487687 0.0813489642907 0.156690437154} Pt39 1.0 39 1
78 {} {0.831715099461 0.832166933331 0.156107996346} Pt40 1.0 40 1
78 {} {0.582094101633 0.581160361823 0.15636816087} Pt41 1.0 41 1
78 {} {0.582331253842 0.331022821103 0.155899521757} Pt42 1.0 42 1
78 {} {0.331746123677 0.582430782413 0.155819078999} Pt43 1.0 43 1
78 {} {0.832500529766 0.331292205661 0.156395705715} Pt44 1.0 44 1
78 {} {0.331322770205 0.832138950422 0.156220130078} Pt45 1.0 45 1
78 {} {0.0815609462944 0.0823223766018 0.156429220084} Pt46 1.0 46 1
78 {} {0.0808702816653 0.832867022458 0.155748300101} Pt47 1.0 47 1
78 {} {0.831790769464 0.0819730609628 0.156476403371} Pt48 1.0 48 1
78 {} {0.415847487621 0.414633042834 0.233186351653} Pt49 1.0 49 1
78 {} {0.416128405322 0.16291215291 0.235548881574} Pt50 1.0 50 1
78 {} {0.162912872243 0.415418427064 0.237846776748} Pt51 1.0 51 1
78 {} {0.66554825401 0.164313332355 0.235830740269} Pt52 1.0 52 1
78 {} {0.164618090029 0.667677534368 0.234396257284} Pt53 1.0 53 1
78 {} {0.914881232297 0.915357917622 0.235508706579} Pt54 1.0 54 1
78 {} {0.912732783583 0.66695524911 0.235242891197} Pt55 1.0 55 1
78 {} {0.665134659059 0.914769895971 0.235604974671} Pt56 1.0 56 1
78 {} {0.16533322607 0.163057343759 0.236054875062} Pt57 1.0 57 1
78 {} {0.913068649169 0.414981395234 0.235978975383} Pt58 1.0 58 1
78 {} {0.915083988795 0.164588792678 0.235783390601} Pt59 1.0 59 1
78 {} {0.665603284479 0.414666533559 0.235502838712} Pt60 1.0 60 1
78 {} {0.415403710336 0.914296459065 0.235697584017} Pt61 1.0 61 1
78 {} {0.415660934172 0.665315182592 0.235578632505} Pt62 1.0 62 1
78 {} {0.165263887853 0.914929055271 0.235406874752} Pt63 1.0 63 1
78 {} {0.664722742992 0.664952742106 0.235751360575} Pt64 1.0 64 1
1 {} {0.5068587151 0.36161412097 0.320395976517} H1 1.0 65 1
1 {} {0.416709493592 0.52358225252 0.314865669148} H2 1.0 66 1
1 {} {0.251861239929 0.448791559346 0.321391366026} H3 1.0 67 1
1 {} {0.0897442542838 0.550308687008 0.319054213993} H4 1.0 68 1
8 {} {0.412829568388 0.441147678149 0.326733513756} O1 1.0 69 1
8 {} {0.161042580126 0.451001883763 0.316762944426} O2 1.0 70 1
8 {} {0.557701252001 0.453257160854 0.405071732191} O3 1.0 71 1
8 {} {0.300912631602 0.58244957329 0.418273026671} O4 1.0 72 1
16 {} {0.427957295521 0.450695267331 0.41335155617} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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