#MD System 2.0

@Title neb3_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 {} {0.666689662031 0.666763142593 -0.000417275107546} Pt1 1.0 1 1
78 {} {0.416744709209 0.916703987264 -0.000420462975069} Pt2 1.0 2 1
78 {} {0.416749009082 0.666758878317 -0.000407792445796} Pt3 1.0 3 1
78 {} {0.166724436214 0.916739744788 -0.000469779002636} Pt4 1.0 4 1
78 {} {0.916691269187 0.416694262213 -0.000419768962882} Pt5 1.0 5 1
78 {} {0.916642483382 0.166666831183 -0.000483697172921} Pt6 1.0 6 1
78 {} {0.666732517162 0.416715224552 -0.000469543801955} Pt7 1.0 7 1
78 {} {0.166690217821 0.166707817369 -0.000423510544322} Pt8 1.0 8 1
78 {} {0.91666255311 0.916865045102 -0.00046180486209} Pt9 1.0 9 1
78 {} {0.916668535749 0.666831026939 -0.000411881582424} Pt10 1.0 10 1
78 {} {0.666733273212 0.916750353659 -0.000468288789366} Pt11 1.0 11 1
78 {} {0.166707747872 0.666810718437 -0.000399256276809} Pt12 1.0 12 1
78 {} {0.666863544013 0.166674790903 -0.000477076635302} Pt13 1.0 13 1
78 {} {0.416811135112 0.416715376141 -0.000404162940925} Pt14 1.0 14 1
78 {} {0.416821515899 0.166683375417 -0.000414729886372} Pt15 1.0 15 1
78 {} {0.166726721571 0.416738712409 -0.000461928518305} Pt16 1.0 16 1
78 {} {0.750123511209 0.749889646814 0.0782276614797} Pt17 1.0 17 1
78 {} {0.750127079749 0.500099825708 0.0782121833176} Pt18 1.0 18 1
78 {} {0.500113763538 0.749994405089 0.0783258585179} Pt19 1.0 19 1
78 {} {0.000460315805738 0.499774274842 0.0784551218157} Pt20 1.0 20 1
78 {} {0.499996332798 1.41002643086e-05 0.078214532885} Pt21 1.0 21 1
78 {} {0.249817103038 0.250338250922 0.0784123390872} Pt22 1.0 22 1
78 {} {0.250170633022 5.39203713621e-05 0.0781928384343} Pt23 1.0 23 1
78 {} {0.000401693872689 0.250303952712 0.0783302875809} Pt24 1.0 24 1
78 {} {0.500059636978 0.5001368369 0.0782042016511} Pt25 1.0 25 1
78 {} {0.250167035835 0.750013987557 0.0782163838286} Pt26 1.0 26 1
78 {} {0.24988700624 0.499835872259 0.0783866441288} Pt27 1.0 27 1
78 {} {0.000313443904488 0.749546350535 0.0782835296467} Pt28 1.0 28 1
78 {} {0.750273024834 0.249865250881 0.0782115603806} Pt29 1.0 29 1
78 {} {0.750133024451 0.000110138468213 0.0782159938524} Pt30 1.0 30 1
78 {} {0.499653399515 0.250199811057 0.078264546438} Pt31 1.0 31 1
78 {} {1.94999272203e-05 0.000125674060459 0.0781940034531} Pt32 1.0 32 1
78 {} {0.332702984076 0.333140892537 0.15613723537} Pt33 1.0 33 1
78 {} {0.084279101958 0.582052209599 0.156357328104} Pt34 1.0 34 1
78 {} {0.0845119115784 0.333496036856 0.1565934898} Pt35 1.0 35 1
78 {} {0.833707584022 0.582925681689 0.155740310852} Pt36 1.0 36 1
78 {} {0.584157114474 0.0829973403066 0.155519672858} Pt37 1.0 37 1
78 {} {0.584090151332 0.832862314598 0.155652895799} Pt38 1.0 38 1
78 {} {0.334000864764 0.0824662289948 0.155651758083} Pt39 1.0 39 1
78 {} {0.834120798395 0.832922869898 0.155496262588} Pt40 1.0 40 1
78 {} {0.583981098232 0.582530907997 0.155774623794} Pt41 1.0 41 1
78 {} {0.584549968059 0.332205339626 0.15532885183} Pt42 1.0 42 1
78 {} {0.333880494431 0.583216041081 0.155557921828} Pt43 1.0 43 1
78 {} {0.834240593442 0.33258669442 0.155510657674} Pt44 1.0 44 1
78 {} {0.333697242514 0.832831554564 0.155706612533} Pt45 1.0 45 1
78 {} {0.0835388662604 0.0830822166283 0.155485449997} Pt46 1.0 46 1
78 {} {0.083354132751 0.833201049174 0.155429277882} Pt47 1.0 47 1
78 {} {0.833934305162 0.0828012060415 0.155873333063} Pt48 1.0 48 1
78 {} {0.420008644177 0.415225753749 0.233494634902} Pt49 1.0 49 1
78 {} {0.41973253138 0.163085053326 0.234472438869} Pt50 1.0 50 1
78 {} {0.168053910568 0.414635121219 0.236672510942} Pt51 1.0 51 1
78 {} {0.668272271499 0.165091515617 0.235167061948} Pt52 1.0 52 1
78 {} {0.167817390425 0.667353968804 0.234456368558} Pt53 1.0 53 1
78 {} {0.917653792277 0.915629403884 0.234923938784} Pt54 1.0 54 1
78 {} {0.915980359899 0.666995147232 0.234698328319} Pt55 1.0 55 1
78 {} {0.668012999741 0.915245610616 0.234818504162} Pt56 1.0 56 1
78 {} {0.168035753491 0.163218803705 0.234543260119} Pt57 1.0 57 1
78 {} {0.915731156619 0.415650596776 0.23467815822} Pt58 1.0 58 1
78 {} {0.917630578963 0.165323225822 0.234907428645} Pt59 1.0 59 1
78 {} {0.668070722127 0.415379578735 0.23498701327} Pt60 1.0 60 1
78 {} {0.418117491756 0.914703458533 0.234858474175} Pt61 1.0 61 1
78 {} {0.418019426089 0.665606190791 0.23532042575} Pt62 1.0 62 1
78 {} {0.167785369734 0.915291832768 0.234799502785} Pt63 1.0 63 1
78 {} {0.667306058214 0.665611324847 0.234947145497} Pt64 1.0 64 1
1 {} {0.475005239632 0.351665120693 0.331055776821} H1 1.0 65 1
1 {} {0.396002422838 0.510766823809 0.317472503529} H2 1.0 66 1
1 {} {0.250962444365 0.430830271916 0.32316470299} H3 1.0 67 1
1 {} {0.0857915231092 0.509772486489 0.320962572325} H4 1.0 68 1
8 {} {0.3876698849 0.439616232931 0.33518573313} O1 1.0 69 1
8 {} {0.168922755923 0.420878315551 0.313869826583} O2 1.0 70 1
8 {} {0.529635324468 0.468011285229 0.404069659952} O3 1.0 71 1
8 {} {0.282029092316 0.598387218596 0.430561332165} O4 1.0 72 1
16 {} {0.401793972239 0.468904900146 0.414541672181} 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} {11.0868999916 11.0868999916 29.0524100168 90 90 60.0000000168} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999916 0 0} {5.54344999297 9.60153704356 0} {0 0 29.0524100168}} {{0.0901965383252 0 0} {-0.0520749956467 0.104149991347 0} {0 0 0.0344205523542}}
@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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