#MD System 2.0

@Title neb3_max1_image01

@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 {} {0.666655621885 0.666675415335 -7.39915854171e-05} Pt1 1.0 1 1
78 {} {0.416667048161 0.916663669354 -7.48297480889e-05} Pt2 1.0 2 1
78 {} {0.416667236897 0.666675407334 -7.34215303708e-05} Pt3 1.0 3 1
78 {} {0.166662200413 0.916672232145 -8.58245569191e-05} Pt4 1.0 4 1
78 {} {0.916657814005 0.416663671407 -7.12570302282e-05} Pt5 1.0 5 1
78 {} {0.916647961718 0.166660058591 -8.60142274416e-05} Pt6 1.0 6 1
78 {} {0.666665327644 0.416665559823 -8.49675782024e-05} Pt7 1.0 7 1
78 {} {0.166657414681 0.166666684614 -7.21760211429e-05} Pt8 1.0 8 1
78 {} {0.916650310922 0.916694332464 -8.35257951408e-05} Pt9 1.0 9 1
78 {} {0.916652189995 0.666685886138 -7.20369480345e-05} Pt10 1.0 10 1
78 {} {0.666663887413 0.916672945035 -8.40951798445e-05} Pt11 1.0 11 1
78 {} {0.166659819908 0.666683383577 -7.17995811931e-05} Pt12 1.0 12 1
78 {} {0.666688218628 0.1666591902 -8.54621067966e-05} Pt13 1.0 13 1
78 {} {0.416677306013 0.416666577006 -7.20765410862e-05} Pt14 1.0 14 1
78 {} {0.416678612704 0.166660141511 -7.17804866531e-05} Pt15 1.0 15 1
78 {} {0.166662407416 0.416670039035 -7.87870766693e-05} Pt16 1.0 16 1
78 {} {0.750004953394 0.749968305811 0.0779616117984} Pt17 1.0 17 1
78 {} {0.75000640412 0.500007135346 0.0779591163824} Pt18 1.0 18 1
78 {} {0.500004689943 0.749986838471 0.0779786972698} Pt19 1.0 19 1
78 {} {6.87763767667e-05 0.499947227592 0.0780068431857} Pt20 1.0 20 1
78 {} {0.499983134004 -1.07419951629e-05 0.0779598348299} Pt21 1.0 21 1
78 {} {0.249949431057 0.250051288903 0.0779998634275} Pt22 1.0 22 1
78 {} {0.250016267937 -2.31878766342e-06 0.0779553306041} Pt23 1.0 23 1
78 {} {5.81383893486e-05 0.250044223833 0.0779837228158} Pt24 1.0 24 1
78 {} {0.499995989225 0.500014089988 0.0779546910007} Pt25 1.0 25 1
78 {} {0.250013830829 0.749994056716 0.0779569071878} Pt26 1.0 26 1
78 {} {0.249962726012 0.499959751063 0.0779900783618} Pt27 1.0 27 1
78 {} {3.75592157538e-05 0.749911902409 0.0779693428395} Pt28 1.0 28 1
78 {} {0.750034884351 0.249964153561 0.0779576972165} Pt29 1.0 29 1
78 {} {0.750006672313 1.09320481859e-05 0.0779579000015} Pt30 1.0 30 1
78 {} {0.499923199568 0.250021959817 0.0779674740167} Pt31 1.0 31 1
78 {} {-1.3796935079e-05 1.54209895684e-05 0.0779529066087} Pt32 1.0 32 1
78 {} {0.332582027025 0.333073349607 0.15612183784} Pt33 1.0 33 1
78 {} {0.0841693141186 0.582045858346 0.15632294187} Pt34 1.0 34 1
78 {} {0.0844376427176 0.333471252351 0.156616880999} Pt35 1.0 35 1
78 {} {0.833592146713 0.582903130789 0.155700621648} Pt36 1.0 36 1
78 {} {0.584081768495 0.0829350611152 0.15547096563} Pt37 1.0 37 1
78 {} {0.583998487766 0.832785510468 0.155618346303} Pt38 1.0 38 1
78 {} {0.33393161734 0.0823689291879 0.15561438665} Pt39 1.0 39 1
78 {} {0.834017467848 0.832899188297 0.155438947034} Pt40 1.0 40 1
78 {} {0.58387265925 0.582528172649 0.15573660249} Pt41 1.0 41 1
78 {} {0.584523450352 0.332146181304 0.15525580444} Pt42 1.0 42 1
78 {} {0.333785154133 0.583260118408 0.155485024509} Pt43 1.0 43 1
78 {} {0.834167119294 0.332555329961 0.155464127852} Pt44 1.0 44 1
78 {} {0.3336655865 0.832765341155 0.155665957733} Pt45 1.0 45 1
78 {} {0.0834726148607 0.0830338739673 0.155446256151} Pt46 1.0 46 1
78 {} {0.0832628973676 0.833198657197 0.155359763331} Pt47 1.0 47 1
78 {} {0.833855203067 0.0827445144399 0.155832542041} Pt48 1.0 48 1
78 {} {0.419958160572 0.415133681023 0.233405109296} Pt49 1.0 49 1
78 {} {0.419677019246 0.162998905293 0.234522815973} Pt50 1.0 50 1
78 {} {0.167821876164 0.41467597448 0.236989135104} Pt51 1.0 51 1
78 {} {0.66816344459 0.165054470917 0.235224050884} Pt52 1.0 52 1
78 {} {0.16766388462 0.667482010875 0.234452868504} Pt53 1.0 53 1
78 {} {0.917544045728 0.915588504027 0.23498978751} Pt54 1.0 54 1
78 {} {0.915778624044 0.667075866218 0.234748140255} Pt55 1.0 55 1
78 {} {0.667911781213 0.915238959988 0.23489447222} Pt56 1.0 56 1
78 {} {0.167924980457 0.163117850777 0.234617549282} Pt57 1.0 57 1
78 {} {0.9155225544 0.415636796533 0.234756944844} Pt58 1.0 58 1
78 {} {0.917540402577 0.165324238081 0.234976595146} Pt59 1.0 59 1
78 {} {0.66799486176 0.415342905651 0.235055273032} Pt60 1.0 60 1
78 {} {0.41803032707 0.914680407841 0.234934885754} Pt61 1.0 61 1
78 {} {0.417923183951 0.665618669918 0.235347899677} Pt62 1.0 62 1
78 {} {0.167668457331 0.915286834999 0.234870111052} Pt63 1.0 63 1
78 {} {0.66719408993 0.66559816802 0.23502198079} Pt64 1.0 64 1
1 {} {0.474981661132 0.35282061278 0.33067309808} H1 1.0 65 1
1 {} {0.396345400866 0.509453533004 0.318425306619} H2 1.0 66 1
1 {} {0.251963992433 0.431305230739 0.323232220076} H3 1.0 67 1
1 {} {0.0860108071581 0.511261779792 0.320822001971} H4 1.0 68 1
8 {} {0.390962330193 0.44068474743 0.338401032798} O1 1.0 69 1
8 {} {0.169131068184 0.42214230564 0.313808953809} O2 1.0 70 1
8 {} {0.531781898579 0.464941537903 0.403903915251} O3 1.0 71 1
8 {} {0.284796653073 0.593118127711 0.430278086602} O4 1.0 72 1
16 {} {0.397791278176 0.47540341664 0.410008160661} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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