#MD System 2.0

@Title neb2_max1_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 {} {0.666566810531 0.666660093772 -0.000238493900749} Pt1 1.0 1 1
78 {} {0.416615837211 0.916610103309 -0.000242277439229} Pt2 1.0 2 1
78 {} {0.416613367717 0.666662068137 -0.000239907099673} Pt3 1.0 3 1
78 {} {0.166590139802 0.916651363579 -0.000287081334086} Pt4 1.0 4 1
78 {} {0.916587631198 0.41661773475 -0.000215163306083} Pt5 1.0 5 1
78 {} {0.916550368679 0.166617161024 -0.000279323833069} Pt6 1.0 6 1
78 {} {0.666611658111 0.416616005094 -0.000280965695986} Pt7 1.0 7 1
78 {} {0.166577409782 0.166637863109 -0.000219388494361} Pt8 1.0 8 1
78 {} {0.916552919006 0.916716396231 -0.000275186802433} Pt9 1.0 9 1
78 {} {0.916561829409 0.666682623658 -0.00022386344512} Pt10 1.0 10 1
78 {} {0.66660057831 0.916648557847 -0.00027572825422} Pt11 1.0 11 1
78 {} {0.166586654426 0.666679197618 -0.000229780960505} Pt12 1.0 12 1
78 {} {0.666677253522 0.166604881174 -0.000279907402178} Pt13 1.0 13 1
78 {} {0.416640045325 0.416625883034 -0.000229053452916} Pt14 1.0 14 1
78 {} {0.416641113794 0.166606549004 -0.000221115473995} Pt15 1.0 15 1
78 {} {0.16659101513 0.416635170577 -0.000243712460866} Pt16 1.0 16 1
78 {} {0.749978096994 0.749858148053 0.0780994694073} Pt17 1.0 17 1
78 {} {0.749987273263 0.499979866761 0.0780899336696} Pt18 1.0 18 1
78 {} {0.499972841294 0.74992250365 0.0781577378863} Pt19 1.0 19 1
78 {} {0.000175385646727 0.499797097625 0.0782589661802} Pt20 1.0 20 1
78 {} {0.49989836031 -7.09504030763e-05 0.0780947465908} Pt21 1.0 21 1
78 {} {0.249794827227 0.250124703521 0.0782375058873} Pt22 1.0 22 1
78 {} {0.250009437845 -3.50225159058e-05 0.0780768158119} Pt23 1.0 23 1
78 {} {0.000159214480004 0.250120565621 0.0781825483437} Pt24 1.0 24 1
78 {} {0.499948650903 0.500001422175 0.078068725505} Pt25 1.0 25 1
78 {} {0.249991931331 0.749954104976 0.0780782330034} Pt26 1.0 26 1
78 {} {0.249839664901 0.499839477611 0.0781901172799} Pt27 1.0 27 1
78 {} {7.66642544337e-05 0.749678835534 0.078118836406} Pt28 1.0 28 1
78 {} {0.750071431992 0.249863531027 0.0780860962011} Pt29 1.0 29 1
78 {} {0.749969461303 4.31412882955e-07 0.0780836023543} Pt30 1.0 30 1
78 {} {0.499694805682 0.250038551758 0.0781158073665} Pt31 1.0 31 1
78 {} {-7.58393790515e-05 2.36355504222e-05 0.0780628382334} Pt32 1.0 32 1
78 {} {0.332514112782 0.33304557371 0.156178456241} Pt33 1.0 33 1
78 {} {0.0841011842145 0.582048624943 0.156380796863} Pt34 1.0 34 1
78 {} {0.0843845829064 0.333452739861 0.156708039269} Pt35 1.0 35 1
78 {} {0.833535321409 0.582861581522 0.155778450855} Pt36 1.0 36 1
78 {} {0.584005380496 0.0829260040689 0.155541041227} Pt37 1.0 37 1
78 {} {0.583945276275 0.832775786034 0.155679833482} Pt38 1.0 38 1
78 {} {0.333860324711 0.0823562941144 0.155696688786} Pt39 1.0 39 1
78 {} {0.833953506677 0.832884741407 0.155502033325} Pt40 1.0 40 1
78 {} {0.583833820093 0.582466138012 0.155792088595} Pt41 1.0 41 1
78 {} {0.584454961806 0.332112891176 0.155315652764} Pt42 1.0 42 1
78 {} {0.333725010213 0.583227473779 0.155541386651} Pt43 1.0 43 1
78 {} {0.834110076157 0.332520018854 0.155540604103} Pt44 1.0 44 1
78 {} {0.33357412259 0.832760092767 0.155723040754} Pt45 1.0 45 1
78 {} {0.0834085824357 0.0830214036986 0.155516569997} Pt46 1.0 46 1
78 {} {0.0831868966363 0.833187636529 0.155416184492} Pt47 1.0 47 1
78 {} {0.833793160835 0.0827348787594 0.155888183496} Pt48 1.0 48 1
78 {} {0.419845065699 0.415131779592 0.23337649176} Pt49 1.0 49 1
78 {} {0.419537582743 0.163049504176 0.234553946773} Pt50 1.0 50 1
78 {} {0.167717590623 0.414673186243 0.236929904383} Pt51 1.0 51 1
78 {} {0.668070731051 0.16505968204 0.235237441276} Pt52 1.0 52 1
78 {} {0.167594609494 0.667419876603 0.234463160545} Pt53 1.0 53 1
78 {} {0.917462732654 0.915604407596 0.23498735558} Pt54 1.0 54 1
78 {} {0.91572415747 0.667044622649 0.234757848188} Pt55 1.0 55 1
78 {} {0.667821847769 0.915231731527 0.234896875808} Pt56 1.0 56 1
78 {} {0.167846283834 0.16315800867 0.23466020494} Pt57 1.0 57 1
78 {} {0.915484370889 0.41561348963 0.234783985782} Pt58 1.0 58 1
78 {} {0.917450710975 0.165298253133 0.234988871598} Pt59 1.0 59 1
78 {} {0.667882380142 0.415339347404 0.235063480591} Pt60 1.0 60 1
78 {} {0.417939086041 0.914672554787 0.234939006338} Pt61 1.0 61 1
78 {} {0.417843126113 0.665569156873 0.235370418952} Pt62 1.0 62 1
78 {} {0.167604764131 0.915268980377 0.234865990333} Pt63 1.0 63 1
78 {} {0.667114346387 0.665579927303 0.235024406826} Pt64 1.0 64 1
1 {} {0.476220724592 0.352857941452 0.330276220064} H1 1.0 65 1
1 {} {0.397040740709 0.510529317591 0.31798905848} H2 1.0 66 1
1 {} {0.251597525888 0.431749258472 0.323043068716} H3 1.0 67 1
1 {} {0.0859220383525 0.512461300567 0.320817274726} H4 1.0 68 1
8 {} {0.390462878161 0.440514627882 0.336941420823} O1 1.0 69 1
8 {} {0.168605166095 0.422816226586 0.313915601698} O2 1.0 70 1
8 {} {0.532563108052 0.46584871539 0.404230169232} O3 1.0 71 1
8 {} {0.283714582713 0.595498749364 0.429734909054} O4 1.0 72 1
16 {} {0.401654876511 0.470578336795 0.411714178927} 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} {11.0868999798 11.0868999798 29.0524100404 90 90 60.0000000404} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999798 0 0} {5.54344998313 9.60153703563 0} {0 0 29.0524100404}} {{0.0901965384212 0 0} {-0.0520749956527 0.104149991433 0} {0 0 0.0344205523263}}
@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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