#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 {} {0.666666480449 0.666671290471 -1.81932507988e-05} Pt1 1.0 1 1
78 {} {0.416669231691 0.916668460127 -1.84008484026e-05} Pt2 1.0 2 1
78 {} {0.416669283061 0.666671300126 -1.80524410784e-05} Pt3 1.0 3 1
78 {} {0.16666808346 0.916670517119 -2.10924736528e-05} Pt4 1.0 4 1
78 {} {0.916666958692 0.416668452422 -1.75528132255e-05} Pt5 1.0 5 1
78 {} {0.916664554562 0.166667514748 -2.11423995631e-05} Pt6 1.0 6 1
78 {} {0.666668824745 0.416668912515 -2.08868888762e-05} Pt7 1.0 7 1
78 {} {0.166666932896 0.166669126101 -1.77715857656e-05} Pt8 1.0 8 1
78 {} {0.916665140888 0.916675976046 -2.05337902905e-05} Pt9 1.0 9 1
78 {} {0.916665591808 0.666673893573 -1.77393481401e-05} Pt10 1.0 10 1
78 {} {0.666668473912 0.916670695569 -2.06698371372e-05} Pt11 1.0 11 1
78 {} {0.166667488896 0.666673275026 -1.76805615608e-05} Pt12 1.0 12 1
78 {} {0.666674477171 0.166667309632 -2.09992489546e-05} Pt13 1.0 13 1
78 {} {0.416671772655 0.41666914893 -1.77548088835e-05} Pt14 1.0 14 1
78 {} {0.416672095659 0.166667536053 -1.76733667099e-05} Pt15 1.0 15 1
78 {} {0.166668124902 0.41666998529 -1.93601111272e-05} Pt16 1.0 16 1
78 {} {0.750001114631 0.749992232798 0.077912034029} Pt17 1.0 17 1
78 {} {0.750001455718 0.500001822905 0.0779114286275} Pt18 1.0 18 1
78 {} {0.500001137438 0.749996732184 0.0779161910712} Pt19 1.0 19 1
78 {} {1.68913428903e-05 0.49998703141 0.0779231424164} Pt20 1.0 20 1
78 {} {0.49999586647 -2.68387254962e-06 0.0779115966802} Pt21 1.0 21 1
78 {} {0.249987555397 0.250012667394 0.0779214480034} Pt22 1.0 22 1
78 {} {0.250004012304 -6.45889107846e-07 0.0779104978826} Pt23 1.0 23 1
78 {} {1.4145398816e-05 0.250010771574 0.0779174486984} Pt24 1.0 24 1
78 {} {0.49999896952 0.500003506205 0.077910324904} Pt25 1.0 25 1
78 {} {0.250003452162 0.749998490689 0.0779108751522} Pt26 1.0 26 1
78 {} {0.24999081246 0.499990093092 0.0779190239204} Pt27 1.0 27 1
78 {} {9.12070681236e-06 0.749978496208 0.077913914478} Pt28 1.0 28 1
78 {} {0.750008499744 0.249991127038 0.0779110695798} Pt29 1.0 29 1
78 {} {0.750001620983 2.73328026552e-06 0.0779111016771} Pt30 1.0 30 1
78 {} {0.499981248301 0.250005324443 0.0779134662216} Pt31 1.0 31 1
78 {} {-3.52625947656e-06 3.81406984963e-06 0.077909885299} Pt32 1.0 32 1
78 {} {0.332587737144 0.333070866164 0.156117556078} Pt33 1.0 33 1
78 {} {0.0841698532868 0.582048828269 0.156316606048} Pt34 1.0 34 1
78 {} {0.084439446169 0.333470344422 0.156610277913} Pt35 1.0 35 1
78 {} {0.833590537223 0.582908288819 0.155690847169} Pt36 1.0 36 1
78 {} {0.584087993213 0.082931198345 0.155460866929} Pt37 1.0 37 1
78 {} {0.583999594489 0.832781317473 0.155610798951} Pt38 1.0 38 1
78 {} {0.333937895216 0.0823621717953 0.155603824211} Pt39 1.0 39 1
78 {} {0.834019344971 0.832899805625 0.155429060478} Pt40 1.0 40 1
78 {} {0.583870610543 0.58253712526 0.155729642345} Pt41 1.0 41 1
78 {} {0.58452852448 0.332148953444 0.155246333078} Pt42 1.0 42 1
78 {} {0.333788727912 0.583267659888 0.155476213497} Pt43 1.0 43 1
78 {} {0.834169314133 0.332558790925 0.155453202147} Pt44 1.0 44 1
78 {} {0.333676481397 0.832761282733 0.155658411503} Pt45 1.0 45 1
78 {} {0.0834781295488 0.08303095617 0.155436840352} Pt46 1.0 46 1
78 {} {0.0832681855539 0.833199728651 0.155349750024} Pt47 1.0 47 1
78 {} {0.833858818218 0.0827410979644 0.155825036146} Pt48 1.0 48 1
78 {} {0.419974544914 0.415123519524 0.233396593198} Pt49 1.0 49 1
78 {} {0.419694395542 0.162984500621 0.234520787355} Pt50 1.0 50 1
78 {} {0.167820050784 0.41467915907 0.237024169251} Pt51 1.0 51 1
78 {} {0.668168451926 0.165050981224 0.235225740733} Pt52 1.0 52 1
78 {} {0.167660880791 0.667503194236 0.23444975235} Pt53 1.0 53 1
78 {} {0.917548479958 0.915582099827 0.234994637054} Pt54 1.0 54 1
78 {} {0.9157719647 0.667086636718 0.234749718792} Pt55 1.0 55 1
78 {} {0.667917963326 0.915239719791 0.234899399594} Pt56 1.0 56 1
78 {} {0.167928722402 0.163104294072 0.234615885645} Pt57 1.0 57 1
78 {} {0.915512938675 0.415639217496 0.23475787054} Pt58 1.0 58 1
78 {} {0.91754761423 0.165328569881 0.234979421192} Pt59 1.0 59 1
78 {} {0.668006321963 0.415340718421 0.235058607987} Pt60 1.0 60 1
78 {} {0.418037607686 0.914680085069 0.234939260136} Pt61 1.0 61 1
78 {} {0.417928301143 0.665627213292 0.235346005171} Pt62 1.0 62 1
78 {} {0.167669548732 0.915289245246 0.234875463654} Pt63 1.0 63 1
78 {} {0.667198497404 0.66559957394 0.23502649462} Pt64 1.0 64 1
1 {} {0.47474949079 0.352974468566 0.330697684081} H1 1.0 65 1
1 {} {0.396293670867 0.509134975576 0.318570777047} H2 1.0 66 1
1 {} {0.25219351085 0.431284074671 0.323271870378} H3 1.0 67 1
1 {} {0.0860212012659 0.511211865672 0.320813337549} H4 1.0 68 1
8 {} {0.391350682239 0.440752357953 0.338905627832} O1 1.0 69 1
8 {} {0.169130894983 0.422108722363 0.313776540766} O2 1.0 70 1
8 {} {0.531283339021 0.464478200271 0.403871284144} O3 1.0 71 1
8 {} {0.285336568415 0.592052634894 0.430329641272} O4 1.0 72 1
16 {} {0.397241459429 0.47705006385 0.409351591781} 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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@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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