#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 {} {0.666549446414 0.666649223029 -0.000241528988703} Pt1 1.0 1 1
78 {} {0.416600233611 0.91659767999 -0.000245188301567} Pt2 1.0 2 1
78 {} {0.416597033715 0.666650976167 -0.000243853342111} Pt3 1.0 3 1
78 {} {0.166572900457 0.916641260399 -0.000291720947015} Pt4 1.0 4 1
78 {} {0.916570713833 0.416605668986 -0.000216042978817} Pt5 1.0 5 1
78 {} {0.916532311353 0.166606009394 -0.000282737418} Pt6 1.0 6 1
78 {} {0.666595664823 0.416603798607 -0.000284993128566} Pt7 1.0 7 1
78 {} {0.16656030454 0.166627000042 -0.000219563425174} Pt8 1.0 8 1
78 {} {0.916533627981 0.916708078092 -0.000279743661756} Pt9 1.0 9 1
78 {} {0.916543183276 0.666672985763 -0.000226907622583} Pt10 1.0 10 1
78 {} {0.666583477292 0.91663685852 -0.000279723994592} Pt11 1.0 11 1
78 {} {0.166569179133 0.666668976963 -0.000234177800859} Pt12 1.0 12 1
78 {} {0.6666629778 0.166592027453 -0.000283634872453} Pt13 1.0 13 1
78 {} {0.416624967821 0.416612995732 -0.000232501654951} Pt14 1.0 14 1
78 {} {0.416625941631 0.166593661858 -0.000222806079679} Pt15 1.0 15 1
78 {} {0.166574455989 0.416622715425 -0.00024602398579} Pt16 1.0 16 1
78 {} {0.749962480643 0.749843956595 0.0781098008228} Pt17 1.0 17 1
78 {} {0.749972325222 0.499969716387 0.0780998311865} Pt18 1.0 18 1
78 {} {0.499957073491 0.749910800553 0.0781686144892} Pt19 1.0 19 1
78 {} {0.000167103528142 0.499781169016 0.0782745534967} Pt20 1.0 20 1
78 {} {0.49987990517 -8.32755150597e-05 0.0781054476665} Pt21 1.0 21 1
78 {} {0.249773510978 0.250120046191 0.0782531275182} Pt22 1.0 22 1
78 {} {0.249995752325 -4.47322817944e-05 0.0780866718772} Pt23 1.0 23 1
78 {} {0.000151497491959 0.250116078299 0.078197632395} Pt24 1.0 24 1
78 {} {0.499933835269 0.4999920169 0.0780762906058} Pt25 1.0 25 1
78 {} {0.249975677765 0.749945920414 0.078085393576} Pt26 1.0 26 1
78 {} {0.249819300807 0.499825955986 0.0782014153605} Pt27 1.0 27 1
78 {} {6.31779277335e-05 0.749661839578 0.0781278083756} Pt28 1.0 28 1
78 {} {0.750060286281 0.249849861199 0.0780958239761} Pt29 1.0 29 1
78 {} {0.749953116933 -7.70292583564e-06 0.0780931274683} Pt30 1.0 30 1
78 {} {0.499671363207 0.250028570501 0.0781261850259} Pt31 1.0 31 1
78 {} {-9.33532942445e-05 1.74805071992e-05 0.0780712632346} Pt32 1.0 32 1
78 {} {0.332493351865 0.33303372706 0.156182712606} Pt33 1.0 33 1
78 {} {0.0840791406248 0.582047274547 0.156382341371} Pt34 1.0 34 1
78 {} {0.0843716374447 0.333450123217 0.156721728014} Pt35 1.0 35 1
78 {} {0.83351802568 0.582850645533 0.155786451424} Pt36 1.0 36 1
78 {} {0.583984092043 0.082919257752 0.15554908485} Pt37 1.0 37 1
78 {} {0.583927905227 0.832767085164 0.155686979118} Pt38 1.0 38 1
78 {} {0.333841205499 0.0823495221614 0.155706103689} Pt39 1.0 39 1
78 {} {0.833934206436 0.832878646482 0.155508364133} Pt40 1.0 40 1
78 {} {0.583819977584 0.582455365859 0.15579672491} Pt41 1.0 41 1
78 {} {0.584435063086 0.332105764379 0.155323392744} Pt42 1.0 42 1
78 {} {0.33370674542 0.583219615416 0.155545943629} Pt43 1.0 43 1
78 {} {0.834093744107 0.332512005524 0.155549244141} Pt44 1.0 44 1
78 {} {0.333555170027 0.83275505522 0.155728366116} Pt45 1.0 45 1
78 {} {0.0833919746203 0.0830158018425 0.155525065497} Pt46 1.0 46 1
78 {} {0.083166366393 0.833183698685 0.155420585426} Pt47 1.0 47 1
78 {} {0.833774702701 0.0827285148928 0.155894706857} Pt48 1.0 48 1
78 {} {0.419826436406 0.415125325857 0.23336379765} Pt49 1.0 49 1
78 {} {0.419505012508 0.163055665439 0.234560228915} Pt50 1.0 50 1
78 {} {0.16769265523 0.414669498239 0.236938441439} Pt51 1.0 51 1
78 {} {0.66804223686 0.165062312119 0.235241596738} Pt52 1.0 52 1
78 {} {0.167573535682 0.667417520553 0.234461150668} Pt53 1.0 53 1
78 {} {0.91743982217 0.915603409127 0.234989226584} Pt54 1.0 54 1
78 {} {0.915698811293 0.667043700346 0.234760671578} Pt55 1.0 55 1
78 {} {0.667798744713 0.915228351496 0.234900639277} Pt56 1.0 56 1
78 {} {0.16782411907 0.163158577126 0.234670236} Pt57 1.0 57 1
78 {} {0.915464611374 0.415607953665 0.234791763583} Pt58 1.0 58 1
78 {} {0.917428121367 0.165292919194 0.234993281006} Pt59 1.0 59 1
78 {} {0.667849519472 0.415334748981 0.235067442314} Pt60 1.0 60 1
78 {} {0.417916537173 0.914670301394 0.234942975873} Pt61 1.0 61 1
78 {} {0.417820944871 0.665555438577 0.235373523306} Pt62 1.0 62 1
78 {} {0.167584112306 0.915265982196 0.234868126041} Pt63 1.0 63 1
78 {} {0.667093065779 0.66557567993 0.235028088568} Pt64 1.0 64 1
1 {} {0.476392836686 0.353002554682 0.330190857248} H1 1.0 65 1
1 {} {0.39719653499 0.510746240256 0.317957056479} H2 1.0 66 1
1 {} {0.251797988374 0.431916969084 0.323048470582} H3 1.0 67 1
1 {} {0.0860049087422 0.51274503523 0.320803993162} H4 1.0 68 1
8 {} {0.390774548911 0.440372293359 0.33690232262} O1 1.0 69 1
8 {} {0.168286107237 0.423065590803 0.313910524792} O2 1.0 70 1
8 {} {0.53163941284 0.46561082817 0.404303898918} O3 1.0 71 1
8 {} {0.286066635319 0.592886836139 0.429301806877} O4 1.0 72 1
16 {} {0.400814145661 0.473015961948 0.411961620207} 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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@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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