#MD System 2.0

@Title neb3_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 {} {0.666696627267 0.666701490656 -0.000134841151942} Pt1 1.0 1 1
78 {} {0.41670291441 0.916694313516 -0.000134606054212} Pt2 1.0 2 1
78 {} {0.416706187864 0.666698171662 -0.000130672338631} Pt3 1.0 3 1
78 {} {0.16670513547 0.916694644549 -0.000143797438563} Pt4 1.0 4 1
78 {} {0.916682433827 0.416683845386 -0.000146421075845} Pt5 1.0 5 1
78 {} {0.916670523985 0.166664385128 -0.000154109681454} Pt6 1.0 6 1
78 {} {0.666697613496 0.416697920074 -0.000145967298462} Pt7 1.0 7 1
78 {} {0.166692914349 0.166677919647 -0.000144876788865} Pt8 1.0 8 1
78 {} {0.91667993497 0.916744382554 -0.00014600266925} Pt9 1.0 9 1
78 {} {0.916679897579 0.666737535178 -0.000142369772532} Pt10 1.0 10 1
78 {} {0.66670214112 0.91670005976 -0.000147736270603} Pt11 1.0 11 1
78 {} {0.166694674267 0.666725263932 -0.000134691664109} Pt12 1.0 12 1
78 {} {0.666751067449 0.1666732949 -0.000150239801316} Pt13 1.0 13 1
78 {} {0.416734300911 0.416689477383 -0.000136076611433} Pt14 1.0 14 1
78 {} {0.416740889863 0.166676813501 -0.000142397571004} Pt15 1.0 15 1
78 {} {0.166706464065 0.416699366088 -0.000156761975214} Pt16 1.0 16 1
78 {} {0.750039429062 0.749976492672 0.0780350749485} Pt17 1.0 17 1
78 {} {0.750037307697 0.500054823402 0.0780315358122} Pt18 1.0 18 1
78 {} {0.50004332669 0.750007673395 0.0780622432795} Pt19 1.0 19 1
78 {} {0.000170254244855 0.499928904524 0.0781032250774} Pt20 1.0 20 1
78 {} {0.500007373358 1.32973940404e-05 0.0780309063371} Pt21 1.0 21 1
78 {} {0.249938647838 0.250137338004 0.0780898915127} Pt22 1.0 22 1
78 {} {0.250066730664 2.09497236241e-05 0.0780262537482} Pt23 1.0 23 1
78 {} {0.000131133050381 0.250103641597 0.0780650947315} Pt24 1.0 24 1
78 {} {0.500023070994 0.500068324174 0.0780302606758} Pt25 1.0 25 1
78 {} {0.250071518373 0.750012446262 0.078031015585} Pt26 1.0 26 1
78 {} {0.249961381177 0.499951142968 0.078087395079} Pt27 1.0 27 1
78 {} {0.000108253518123 0.749866830722 0.0780541823253} Pt28 1.0 28 1
78 {} {0.750099755278 0.249948163253 0.0780294457656} Pt29 1.0 29 1
78 {} {0.750057839917 5.29833881151e-05 0.0780331605906} Pt30 1.0 30 1
78 {} {0.499904843056 0.250070818521 0.0780488804964} Pt31 1.0 31 1
78 {} {-4.74960432846e-06 5.30451220234e-05 0.0780289190452} Pt32 1.0 32 1
78 {} {0.332620192525 0.333106326226 0.156077819438} Pt33 1.0 33 1
78 {} {0.0842252283394 0.58202917989 0.156283435513} Pt34 1.0 34 1
78 {} {0.0844809925709 0.333494926694 0.156550789577} Pt35 1.0 35 1
78 {} {0.833651707816 0.582917671356 0.155660877635} Pt36 1.0 36 1
78 {} {0.584123591329 0.0829558430621 0.155443381294} Pt37 1.0 37 1
78 {} {0.584039497187 0.8328078938 0.155587888744} Pt38 1.0 38 1
78 {} {0.333968686098 0.0824097615826 0.15557425431} Pt39 1.0 39 1
78 {} {0.834066714582 0.832906876166 0.155416870382} Pt40 1.0 40 1
78 {} {0.583916201785 0.582551630874 0.155707983678} Pt41 1.0 41 1
78 {} {0.584555689916 0.332170857474 0.155238949044} Pt42 1.0 42 1
78 {} {0.333824368652 0.583252093883 0.155464332934} Pt43 1.0 43 1
78 {} {0.834209599947 0.332574430167 0.155432518278} Pt44 1.0 44 1
78 {} {0.333705830547 0.832786646061 0.155638610484} Pt45 1.0 45 1
78 {} {0.0835083070885 0.0830568072993 0.155415129678} Pt46 1.0 46 1
78 {} {0.0833104562993 0.833202381303 0.15534432521} Pt47 1.0 47 1
78 {} {0.833894744158 0.0827654382227 0.155808888699} Pt48 1.0 48 1
78 {} {0.420002730788 0.415176706113 0.233468583448} Pt49 1.0 49 1
78 {} {0.419732040942 0.163010434751 0.234497905757} Pt50 1.0 50 1
78 {} {0.167933428215 0.414659491274 0.236900405758} Pt51 1.0 51 1
78 {} {0.66822357482 0.165066276968 0.235201895809} Pt52 1.0 52 1
78 {} {0.167739294557 0.667457568116 0.234450238079} Pt53 1.0 53 1
78 {} {0.917598975227 0.915596967205 0.23497014296} Pt54 1.0 54 1
78 {} {0.915850710169 0.667061404099 0.23472945572} Pt55 1.0 55 1
78 {} {0.667969381314 0.915240023147 0.234870653781} Pt56 1.0 56 1
78 {} {0.167981101649 0.163133236727 0.234580589504} Pt57 1.0 57 1
78 {} {0.915595013078 0.415648578053 0.234724681369} Pt58 1.0 58 1
78 {} {0.917593586772 0.165330090705 0.234950521227} Pt59 1.0 59 1
78 {} {0.668044096352 0.415353406818 0.235031531386} Pt60 1.0 60 1
78 {} {0.418085095032 0.914689227092 0.234911250508} Pt61 1.0 61 1
78 {} {0.417975019427 0.665623892129 0.235330673651} Pt62 1.0 62 1
78 {} {0.167719984553 0.915294846708 0.234850498284} Pt63 1.0 63 1
78 {} {0.667250191765 0.66560910785 0.234999518616} Pt64 1.0 64 1
1 {} {0.474826797546 0.352129116161 0.330956476725} H1 1.0 65 1
1 {} {0.395922768396 0.509748515734 0.318250074973} H2 1.0 66 1
1 {} {0.251581073161 0.431037590515 0.323290386486} H3 1.0 67 1
1 {} {0.08607967473 0.510423208217 0.320857694237} H4 1.0 68 1
8 {} {0.390054864858 0.44053568951 0.337676246979} O1 1.0 69 1
8 {} {0.16954622537 0.421644054654 0.313825759373} O2 1.0 70 1
8 {} {0.531915179755 0.46575220059 0.403741574377} O3 1.0 71 1
8 {} {0.282714558487 0.595969774408 0.430935917436} O4 1.0 72 1
16 {} {0.398227187955 0.472713474848 0.410636723623} 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} {11.0868999949 11.0868999949 29.0524100101 90 90 60.0000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999949 0 0} {5.54344999578 9.60153704582 0} {0 0 29.0524100101}} {{0.0901965382984 0 0} {-0.0520749956453 0.104149991322 0} {0 0 0.0344205523622}}
@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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