#MD System 2.0

@Title neb2_max1_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 {} {0.66650060946 0.666647834296 -0.000356172979806} Pt1 1.0 1 1
78 {} {0.416576965807 0.916569971608 -0.000362129219289} Pt2 1.0 2 1
78 {} {0.416572511913 0.666651259269 -0.000359147595654} Pt3 1.0 3 1
78 {} {0.166535861564 0.916635273757 -0.000431610564146} Pt4 1.0 4 1
78 {} {0.916535297066 0.416583132548 -0.000317384923294} Pt5 1.0 5 1
78 {} {0.916478136162 0.166585377345 -0.00041783922106} Pt6 1.0 6 1
78 {} {0.666571166623 0.416578661362 -0.000421531681186} Pt7 1.0 7 1
78 {} {0.166517446038 0.166616239917 -0.000323986035916} Pt8 1.0 8 1
78 {} {0.91648063144 0.916730711217 -0.000412666626414} Pt9 1.0 9 1
78 {} {0.916494635657 0.666678747938 -0.000332052043363} Pt10 1.0 10 1
78 {} {0.666552924154 0.916629589042 -0.000413114724533} Pt11 1.0 11 1
78 {} {0.166531662077 0.666674740587 -0.000342653424911} Pt12 1.0 12 1
78 {} {0.666666927714 0.166564532372 -0.000419291233181} Pt13 1.0 13 1
78 {} {0.416610984542 0.416595018789 -0.000341157063998} Pt14 1.0 14 1
78 {} {0.416611791872 0.166566696617 -0.000327395327628} Pt15 1.0 15 1
78 {} {0.166537315644 0.416608567684 -0.00036129339311} Pt16 1.0 16 1
78 {} {0.749957411753 0.749777351774 0.0781969067195} Pt17 1.0 17 1
78 {} {0.749972357289 0.499957914177 0.07818218978} Pt18 1.0 18 1
78 {} {0.499948044896 0.749874853618 0.0782848224884} Pt19 1.0 19 1
78 {} {0.000248826547612 0.499688443122 0.0784386590647} Pt20 1.0 20 1
78 {} {0.499835413164 -0.000115627362172 0.0781900860465} Pt21 1.0 21 1
78 {} {0.24968266223 0.250174549296 0.0784068458609} Pt22 1.0 22 1
78 {} {0.250002236312 -5.94684354278e-05 0.0781623599799} Pt23 1.0 23 1
78 {} {0.000230391233765 0.250174331282 0.0783242416556} Pt24 1.0 24 1
78 {} {0.499912942865 0.499989822155 0.0781486974237} Pt25 1.0 25 1
78 {} {0.249973340905 0.749924326023 0.0781635120141} Pt26 1.0 26 1
78 {} {0.249750109512 0.499752174839 0.0783318302672} Pt27 1.0 27 1
78 {} {0.000102754901196 0.749509830758 0.0782243683551} Pt28 1.0 28 1
78 {} {0.750095689263 0.249790870015 0.0781767777236} Pt29 1.0 29 1
78 {} {0.749940301388 -9.08775309015e-06 0.0781722300667} Pt30 1.0 30 1
78 {} {0.499528106973 0.250049207062 0.0782206358944} Pt31 1.0 31 1
78 {} {-0.000121231482948 2.8059781773e-05 0.0781399219675} Pt32 1.0 32 1
78 {} {0.332464751958 0.333023696375 0.156222307419} Pt33 1.0 33 1
78 {} {0.0840489102789 0.582051966539 0.156425392209} Pt34 1.0 34 1
78 {} {0.0843441515037 0.333438174961 0.156778069488} Pt35 1.0 35 1
78 {} {0.833491447303 0.582830621549 0.155837822444} Pt36 1.0 36 1
78 {} {0.583947850051 0.0829185454477 0.155594381265} Pt37 1.0 37 1
78 {} {0.583904807769 0.832767877423 0.155726959121} Pt38 1.0 38 1
78 {} {0.333806834636 0.0823456299108 0.15575935276} Pt39 1.0 39 1
78 {} {0.833904973658 0.832873783348 0.155550010447} Pt40 1.0 40 1
78 {} {0.583804044449 0.582419857334 0.155834703979} Pt41 1.0 41 1
78 {} {0.584402063721 0.332088656882 0.155361556299} Pt42 1.0 42 1
78 {} {0.333680123183 0.583202893711 0.155584677882} Pt43 1.0 43 1
78 {} {0.83406665064 0.332493737489 0.155598665214} Pt44 1.0 44 1
78 {} {0.333505531093 0.832755682165 0.155766758192} Pt45 1.0 45 1
78 {} {0.0833606743593 0.0830112966975 0.155570140048} Pt46 1.0 46 1
78 {} {0.0831298237 0.833179203596 0.155459018101} Pt47 1.0 47 1
78 {} {0.833746277436 0.0827270237709 0.155930795478} Pt48 1.0 48 1
78 {} {0.419761536328 0.41512835214 0.233353538876} Pt49 1.0 49 1
78 {} {0.419433324329 0.163086176601 0.234577077589} Pt50 1.0 50 1
78 {} {0.167638590376 0.414670646051 0.236887713987} Pt51 1.0 51 1
78 {} {0.668000493467 0.165063259279 0.235247722336} Pt52 1.0 52 1
78 {} {0.167540859277 0.667375801568 0.234470056129} Pt53 1.0 53 1
78 {} {0.917401391079 0.915615482729 0.234985761497} Pt54 1.0 54 1
78 {} {0.915682063475 0.667021870317 0.234765186928} Pt55 1.0 55 1
78 {} {0.667754068658 0.91522637005 0.234899014439} Pt56 1.0 56 1
78 {} {0.167786792656 0.163187053961 0.234692182779} Pt57 1.0 57 1
78 {} {0.915454316828 0.415596052479 0.234804423433} Pt58 1.0 58 1
78 {} {0.917383363535 0.165279032653 0.23499823861} Pt59 1.0 59 1
78 {} {0.66779809567 0.415336337114 0.235069854335} Pt60 1.0 60 1
78 {} {0.41787045842 0.914666576429 0.234942343034} Pt61 1.0 61 1
78 {} {0.417782794773 0.665532669109 0.235386949627} Pt62 1.0 62 1
78 {} {0.167556388357 0.91525567106 0.234863162806} Pt63 1.0 63 1
78 {} {0.667054262444 0.665566125488 0.235026477445} Pt64 1.0 64 1
1 {} {0.477096709484 0.352948983149 0.329976674476} H1 1.0 65 1
1 {} {0.39756781329 0.511357253801 0.317658721061} H2 1.0 66 1
1 {} {0.251387356162 0.432097078482 0.322908680393} H3 1.0 67 1
1 {} {0.0858804261426 0.513347651092 0.320811970918} H4 1.0 68 1
8 {} {0.390205660587 0.440285474626 0.335874009817} O1 1.0 69 1
8 {} {0.168121425665 0.423339876001 0.313988837379} O2 1.0 70 1
8 {} {0.532783998755 0.466400232675 0.404480079578} O3 1.0 71 1
8 {} {0.28419604918 0.595793570583 0.429120800743} O4 1.0 72 1
16 {} {0.403582805952 0.46858926824 0.41316662694} 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} {11.0868999697 11.0868999697 29.0524100606 90 90 60.0000000606} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999697 0 0} {5.54344997469 9.60153702884 0} {0 0 29.0524100606}} {{0.0901965385034 0 0} {-0.0520749956576 0.104149991506 0} {0 0 0.0344205523023}}
@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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