#MD System 2.0

@Title neb2_max1_image05

@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 {} {0.666369388509 0.666624780342 -0.000588253866821} Pt1 1.0 1 1
78 {} {0.416500388149 0.916490922425 -0.000598880626798} Pt2 1.0 2 1
78 {} {0.416492011118 0.666631398567 -0.000594279498955} Pt3 1.0 3 1
78 {} {0.166428120891 0.916604551404 -0.000718225044444} Pt4 1.0 4 1
78 {} {0.916432908023 0.416515399765 -0.000517596396265} Pt5 1.0 5 1
78 {} {0.916335899038 0.166524578438 -0.000691965015756} Pt6 1.0 6 1
78 {} {0.666492042586 0.416504638043 -0.000699921651029} Pt7 1.0 7 1
78 {} {0.166398675552 0.166575485851 -0.000529382188665} Pt8 1.0 8 1
78 {} {0.916338432262 0.916758509388 -0.000684653953623} Pt9 1.0 9 1
78 {} {0.916362392568 0.666670743797 -0.000543882363663} Pt10 1.0 10 1
78 {} {0.66645924185 0.916593090372 -0.00068488997068} Pt11 1.0 11 1
78 {} {0.166422973086 0.666666218432 -0.000564070874011} Pt12 1.0 12 1
78 {} {0.666645464156 0.166486240771 -0.000695115220971} Pt13 1.0 13 1
78 {} {0.416552824297 0.416534897832 -0.000561515452151} Pt14 1.0 14 1
78 {} {0.416552922479 0.166489101536 -0.00053576761129} Pt15 1.0 15 1
78 {} {0.166430576262 0.41655678081 -0.000591846935741} Pt16 1.0 16 1
78 {} {0.749918848799 0.749618242203 0.0783821518772} Pt17 1.0 17 1
78 {} {0.749945632823 0.499911948355 0.0783569906953} Pt18 1.0 18 1
78 {} {0.49990058918 0.749780629515 0.0785288854185} Pt19 1.0 19 1
78 {} {0.000388876305187 0.499477503429 0.078786176753} Pt20 1.0 20 1
78 {} {0.499713084703 -0.000203574181373 0.0783709935002} Pt21 1.0 21 1
78 {} {0.249466820111 0.250266834229 0.0787340635685} Pt22 1.0 22 1
78 {} {0.249987755685 -0.00010718465402 0.0783236471211} Pt23 1.0 23 1
78 {} {0.00037040435825 0.250279348575 0.0785967065394} Pt24 1.0 24 1
78 {} {0.499843581333 0.499963280937 0.0782991713454} Pt25 1.0 25 1
78 {} {0.249935994399 0.749864800885 0.0783252887828} Pt26 1.0 26 1
78 {} {0.249578537578 0.499581926891 0.0786036717846} Pt27 1.0 27 1
78 {} {0.000154173715941 0.749177747932 0.0784253854218} Pt28 1.0 28 1
78 {} {0.750142328696 0.249651582902 0.0783489324453} Pt29 1.0 29 1
78 {} {0.749882227063 -3.0023618345e-05 0.0783396742793} Pt30 1.0 30 1
78 {} {0.499200333954 0.250070680367 0.0784199639838} Pt31 1.0 31 1
78 {} {-0.000206284730867 3.53834965493e-05 0.0782842028919} Pt32 1.0 32 1
78 {} {0.332372132289 0.332980452359 0.156316036845} Pt33 1.0 33 1
78 {} {0.0839454606064 0.582062661804 0.156521854997} Pt34 1.0 34 1
78 {} {0.084262445995 0.333406112643 0.15692365544} Pt35 1.0 35 1
78 {} {0.833402527949 0.582770936865 0.15596105631} Pt36 1.0 36 1
78 {} {0.583835708012 0.0829036288229 0.155703822949} Pt37 1.0 37 1
78 {} {0.58382540304 0.832753418492 0.155824388231} Pt38 1.0 38 1
78 {} {0.333702320763 0.0823219743478 0.155888593013} Pt39 1.0 39 1
78 {} {0.833809212644 0.832853499578 0.155648486312} Pt40 1.0 40 1
78 {} {0.583744923486 0.582327598316 0.155924100467} Pt41 1.0 41 1
78 {} {0.584296351268 0.33204152657 0.15545498674} Pt42 1.0 42 1
78 {} {0.333593724927 0.583155906045 0.155674376434} Pt43 1.0 43 1
78 {} {0.833980506892 0.33244173561 0.15571773774} Pt44 1.0 44 1
78 {} {0.333369212032 0.832746851357 0.155857624498} Pt45 1.0 45 1
78 {} {0.0832668214314 0.0829902345531 0.15568009977} Pt46 1.0 46 1
78 {} {0.0830177409982 0.833163418629 0.155546953433} Pt47 1.0 47 1
78 {} {0.833654660013 0.0827115513776 0.156018423081} Pt48 1.0 48 1
78 {} {0.419594849932 0.415119038439 0.233310757398} Pt49 1.0 49 1
78 {} {0.419229758148 0.16315467598 0.234624018746} Pt50 1.0 50 1
78 {} {0.167473767774 0.414668495975 0.236803735669} Pt51 1.0 51 1
78 {} {0.667864648255 0.165066138681 0.235269461045} Pt52 1.0 52 1
78 {} {0.167429505802 0.667292357845 0.234484972145} Pt53 1.0 53 1
78 {} {0.91728055502 0.9156371928 0.23498371519} Pt54 1.0 54 1
78 {} {0.91559971296 0.666977437323 0.234781068849} Pt55 1.0 55 1
78 {} {0.667619977686 0.915216823225 0.234904236751} Pt56 1.0 56 1
78 {} {0.167669336297 0.163244177908 0.234756842831} Pt57 1.0 57 1
78 {} {0.91539381459 0.415561931007 0.234846140886} Pt58 1.0 58 1
78 {} {0.917250604409 0.165241609696 0.23501810168} Pt59 1.0 59 1
78 {} {0.667637193541 0.415331599126 0.235083610363} Pt60 1.0 60 1
78 {} {0.417734793627 0.914654325662 0.234949811511} Pt61 1.0 61 1
78 {} {0.417664611602 0.665465290138 0.235421321315} Pt62 1.0 62 1
78 {} {0.167461342675 0.915229085051 0.234858487621} Pt63 1.0 63 1
78 {} {0.666935292978 0.665538736099 0.235031377736} Pt64 1.0 64 1
1 {} {0.478744978613 0.353214510196 0.32937762338} H1 1.0 65 1
1 {} {0.398599933522 0.512908081284 0.317002962804} H2 1.0 66 1
1 {} {0.250914886336 0.432768570633 0.322627167438} H3 1.0 67 1
1 {} {0.0857725688616 0.515100028334 0.320802079803} H4 1.0 68 1
8 {} {0.389804756679 0.439809001676 0.333648675284} O1 1.0 69 1
8 {} {0.167173246798 0.424365584723 0.314141645333} O2 1.0 70 1
8 {} {0.533251402258 0.467389240639 0.405000475973} O3 1.0 71 1
8 {} {0.285281674876 0.596139336608 0.427933037342} O4 1.0 72 1
16 {} {0.407264656827 0.465028177144 0.416132188912} 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} {11.0868999495 11.0868999495 29.052410101 90 90 60.000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999495 0 0} {5.54344995782 9.60153701526 0} {0 0 29.052410101}} {{0.0901965386677 0 0} {-0.0520749956677 0.104149991653 0} {0 0 0.0344205522545}}
@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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