#MD System 2.0

@Title neb3_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 {} {0.666661370533 0.666672416057 -3.89068804927e-05} Pt1 1.0 1 1
78 {} {0.416667662184 0.916665959616 -3.93886120512e-05} Pt2 1.0 2 1
78 {} {0.416667698704 0.666672505627 -3.86718119822e-05} Pt3 1.0 3 1
78 {} {0.166664901992 0.916670764177 -4.54011722448e-05} Pt4 1.0 4 1
78 {} {0.916662899432 0.416666197624 -3.71216077134e-05} Pt5 1.0 5 1
78 {} {0.916657606462 0.166664554598 -4.52826251853e-05} Pt6 1.0 6 1
78 {} {0.666666827806 0.416666935026 -4.48755644399e-05} Pt7 1.0 7 1
78 {} {0.166662490169 0.166667984931 -3.76768414579e-05} Pt8 1.0 8 1
78 {} {0.916658732988 0.916682165813 -4.40485225981e-05} Pt9 1.0 9 1
78 {} {0.916659785602 0.666677533018 -3.76346238549e-05} Pt10 1.0 10 1
78 {} {0.666665911312 0.916671059772 -4.43334943072e-05} Pt11 1.0 11 1
78 {} {0.166663791014 0.66667640023 -3.76672958795e-05} Pt12 1.0 12 1
78 {} {0.666678584796 0.166663869517 -4.5049536646e-05} Pt13 1.0 13 1
78 {} {0.416672768181 0.416667707006 -3.78055539897e-05} Pt14 1.0 14 1
78 {} {0.416673356243 0.166664321925 -3.74963519611e-05} Pt15 1.0 15 1
78 {} {0.166664975047 0.416669423802 -4.11147581362e-05} Pt16 1.0 16 1
78 {} {0.750001962489 0.749982671093 0.0779299338745} Pt17 1.0 17 1
78 {} {0.750002820987 0.500002918898 0.0779286025755} Pt18 1.0 18 1
78 {} {0.500001792307 0.749992419629 0.0779389748443} Pt19 1.0 19 1
78 {} {3.51853299616e-05 0.499971808542 0.0779539986166} Pt20 1.0 20 1
78 {} {0.499990417902 -6.34243959977e-06 0.0779290138293} Pt21 1.0 21 1
78 {} {0.249972882826 0.250026038194 0.0779503593169} Pt22 1.0 22 1
78 {} {0.250007833539 -1.77552522958e-06 0.0779265738641} Pt23 1.0 23 1
78 {} {2.99505145898e-05 0.250022686106 0.0779417363361} Pt24 1.0 24 1
78 {} {0.499997289329 0.500006515456 0.07792612425} Pt25 1.0 25 1
78 {} {0.250006385412 0.749996356964 0.077927382238} Pt26 1.0 26 1
78 {} {0.249979884458 0.499978361822 0.0779448761114} Pt27 1.0 27 1
78 {} {1.88638095711e-05 0.749953282897 0.0779338772866} Pt28 1.0 28 1
78 {} {0.750017530683 0.249980921399 0.0779278466545} Pt29 1.0 29 1
78 {} {0.750002569612 5.08310606781e-06 0.0779278559598} Pt30 1.0 30 1
78 {} {0.499958861705 0.250010866891 0.0779329298239} Pt31 1.0 31 1
78 {} {-7.66296162327e-06 7.59901511273e-06 0.0779251351031} Pt32 1.0 32 1
78 {} {0.332584721669 0.333071175483 0.15612021617} Pt33 1.0 33 1
78 {} {0.0841685149669 0.582048058029 0.156319991398} Pt34 1.0 34 1
78 {} {0.0844378500556 0.333470167307 0.156614288841} Pt35 1.0 35 1
78 {} {0.833589938264 0.58290599568 0.155695552912} Pt36 1.0 36 1
78 {} {0.584084750239 0.0829322869906 0.155465414843} Pt37 1.0 37 1
78 {} {0.583998351652 0.832782533325 0.155614407182} Pt38 1.0 38 1
78 {} {0.333934704801 0.0823639499571 0.155608834592} Pt39 1.0 39 1
78 {} {0.834017625907 0.832899435716 0.155433410501} Pt40 1.0 40 1
78 {} {0.583870549359 0.582533123893 0.15573299613} Pt41 1.0 41 1
78 {} {0.584525916383 0.332147351705 0.155250392049} Pt42 1.0 42 1
78 {} {0.333786563007 0.583264925222 0.155480114432} Pt43 1.0 43 1
78 {} {0.834167603377 0.332557028948 0.155458165778} Pt44 1.0 44 1
78 {} {0.333671379274 0.832762458833 0.155661957822} Pt45 1.0 45 1
78 {} {0.083475255788 0.0830316167635 0.155441192839} Pt46 1.0 46 1
78 {} {0.0832651445124 0.833199268109 0.155354010473} Pt47 1.0 47 1
78 {} {0.833856641918 0.0827420081886 0.155828476199} Pt48 1.0 48 1
78 {} {0.419967205143 0.415126648461 0.233398680666} Pt49 1.0 49 1
78 {} {0.419686517304 0.162989865594 0.234522133909} Pt50 1.0 50 1
78 {} {0.167818267256 0.414678355795 0.23701234525} Pt51 1.0 51 1
78 {} {0.668165325794 0.165052044225 0.235225557403} Pt52 1.0 52 1
78 {} {0.167660471849 0.667495408499 0.234451104177} Pt53 1.0 53 1
78 {} {0.917545637828 0.915584448451 0.23499318328} Pt54 1.0 54 1
78 {} {0.915773110091 0.667082739627 0.234749527338} Pt55 1.0 55 1
78 {} {0.667914387031 0.915239403741 0.234897997898} Pt56 1.0 56 1
78 {} {0.167926126406 0.163109301754 0.234617339072} Pt57 1.0 57 1
78 {} {0.915515230628 0.415638034505 0.234758202497} Pt58 1.0 58 1
78 {} {0.917543717869 0.165326752549 0.234978893467} Pt59 1.0 59 1
78 {} {0.668000905823 0.415341387897 0.23505782377} Pt60 1.0 60 1
78 {} {0.418033642156 0.914680035481 0.23493806453} Pt61 1.0 61 1
78 {} {0.417925260646 0.665623780157 0.235347182269} Pt62 1.0 62 1
78 {} {0.16766808438 0.915288143488 0.234873807622} Pt63 1.0 63 1
78 {} {0.667195647167 0.665598805475 0.235025217017} Pt64 1.0 64 1
1 {} {0.474845008095 0.352927136806 0.330682248538} H1 1.0 65 1
1 {} {0.396322280939 0.509242720772 0.318520231517} H2 1.0 66 1
1 {} {0.252108622187 0.431296476278 0.323254486809} H3 1.0 67 1
1 {} {0.0860116989454 0.511251644387 0.320816127022} H4 1.0 68 1
8 {} {0.391212918888 0.440740844026 0.338720710958} O1 1.0 69 1
8 {} {0.16912913991 0.422129111725 0.313789172583} O2 1.0 70 1
8 {} {0.531478278251 0.464649483456 0.403888885442} O3 1.0 71 1
8 {} {0.2849932909 0.592597558278 0.430327563385} O4 1.0 72 1
16 {} {0.397621970573 0.476268688583 0.409562719744} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}}
@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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