#MD System 2.0

@Title neb1_max2_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 {} {0.660807483831 0.663050228717 0.000683163922125} Pt1 1.0 1 1
78 {} {0.411042086994 0.913050673166 0.000538300231731} Pt2 1.0 2 1
78 {} {0.410987644219 0.663122822323 0.000669500643888} Pt3 1.0 3 1
78 {} {0.160795689674 0.913112451108 0.000894155210413} Pt4 1.0 4 1
78 {} {0.910793615439 0.412928518425 0.000722925569198} Pt5 1.0 5 1
78 {} {0.911147217488 0.162728079798 0.00104251098244} Pt6 1.0 6 1
78 {} {0.661058695356 0.412912073597 0.000776565556764} Pt7 1.0 7 1
78 {} {0.161026013211 0.163024861993 0.000738883936264} Pt8 1.0 8 1
78 {} {0.910844965241 0.913034778105 0.00105124882341} Pt9 1.0 9 1
78 {} {0.910572990645 0.663192568329 0.000568307865944} Pt10 1.0 10 1
78 {} {0.660793569756 0.912976227123 0.000768720768975} Pt11 1.0 11 1
78 {} {0.160814952032 0.663094360693 0.000553271182423} Pt12 1.0 12 1
78 {} {0.661044589494 0.162712971171 0.000910747606039} Pt13 1.0 13 1
78 {} {0.41115548535 0.412805391312 0.000693104952426} Pt14 1.0 14 1
78 {} {0.41106029161 0.162814648395 0.000894895708589} Pt15 1.0 15 1
78 {} {0.160976001666 0.412844164215 0.000584843571872} Pt16 1.0 16 1
78 {} {0.744406605571 0.745863991237 0.0797747144841} Pt17 1.0 17 1
78 {} {0.744750498687 0.495540802905 0.0797611771235} Pt18 1.0 18 1
78 {} {0.494495567544 0.746174009528 0.0796458244952} Pt19 1.0 19 1
78 {} {-0.00554528570259 0.495806561032 0.0794371492937} Pt20 1.0 20 1
78 {} {0.494625129255 -0.00424106640844 0.0799661804658} Pt21 1.0 21 1
78 {} {0.244832413436 0.246005260427 0.079876865745} Pt22 1.0 22 1
78 {} {0.244643839584 -0.00370420946877 0.079668715281} Pt23 1.0 23 1
78 {} {-0.00493100641687 0.245595824431 0.0799281636745} Pt24 1.0 24 1
78 {} {0.494656856123 0.495789770236 0.079549492199} Pt25 1.0 25 1
78 {} {0.244341755098 0.745881412795 0.0795968152002} Pt26 1.0 26 1
78 {} {0.244560793846 0.495651506566 0.0794040154229} Pt27 1.0 27 1
78 {} {-0.00543749043728 0.745649069596 0.0797218771429} Pt28 1.0 28 1
78 {} {0.74495489706 0.245347974266 0.0798911396946} Pt29 1.0 29 1
78 {} {0.744417021813 -0.00423843703127 0.080070535667} Pt30 1.0 30 1
78 {} {0.494623568359 0.245706099598 0.0799202164978} Pt31 1.0 31 1
78 {} {-0.00510515290391 -0.00476662114572 0.0803302135765} Pt32 1.0 32 1
78 {} {0.328408734696 0.328421699794 0.15746045059} Pt33 1.0 33 1
78 {} {0.0778452580285 0.578367733482 0.15672711007} Pt34 1.0 34 1
78 {} {0.0779955373943 0.32838027996 0.157474267598} Pt35 1.0 35 1
78 {} {0.827949760073 0.578154806503 0.157267376202} Pt36 1.0 36 1
78 {} {0.578103710527 0.0787745993087 0.157880125272} Pt37 1.0 37 1
78 {} {0.577988944509 0.828771303591 0.157675601524} Pt38 1.0 38 1
78 {} {0.327875013817 0.0790707621435 0.157726968279} Pt39 1.0 39 1
78 {} {0.82773791225 0.829274352627 0.15752630287} Pt40 1.0 40 1
78 {} {0.578748751383 0.578418416572 0.157106759999} Pt41 1.0 41 1
78 {} {0.579214858362 0.328211833528 0.157297041858} Pt42 1.0 42 1
78 {} {0.32819084007 0.578708454895 0.156741853299} Pt43 1.0 43 1
78 {} {0.828948604654 0.327628620054 0.157582718447} Pt44 1.0 44 1
78 {} {0.327238601023 0.830370508718 0.156988748851} Pt45 1.0 45 1
78 {} {0.0779984890347 0.0787039612187 0.15786967244} Pt46 1.0 46 1
78 {} {0.0782865941163 0.828293947317 0.157926735045} Pt47 1.0 47 1
78 {} {0.828414469973 0.0783899959022 0.157998360233} Pt48 1.0 48 1
78 {} {0.412445649582 0.41034296535 0.235457697954} Pt49 1.0 49 1
78 {} {0.411661481531 0.160770582022 0.23702115343} Pt50 1.0 50 1
78 {} {0.160161417339 0.41065538198 0.235585541018} Pt51 1.0 51 1
78 {} {0.661846793867 0.161227999685 0.237092163726} Pt52 1.0 52 1
78 {} {0.161356131283 0.661537778623 0.235566988466} Pt53 1.0 53 1
78 {} {0.910986068445 0.911779340869 0.237225090148} Pt54 1.0 54 1
78 {} {0.909448000408 0.662404942888 0.23550589061} Pt55 1.0 55 1
78 {} {0.661158541162 0.911867861789 0.237047743993} Pt56 1.0 56 1
78 {} {0.16123371458 0.161012789881 0.237021421416} Pt57 1.0 57 1
78 {} {0.910873126065 0.41141544585 0.236742092971} Pt58 1.0 58 1
78 {} {0.911486057639 0.161297333036 0.237255005544} Pt59 1.0 59 1
78 {} {0.662712601076 0.411106865591 0.236430853336} Pt60 1.0 60 1
78 {} {0.41134013903 0.912224476976 0.236847943874} Pt61 1.0 61 1
78 {} {0.411764196998 0.664002280237 0.234667354665} Pt62 1.0 62 1
78 {} {0.161478334386 0.912177569337 0.236992565732} Pt63 1.0 63 1
78 {} {0.661465265826 0.661926105826 0.236754670054} Pt64 1.0 64 1
1 {} {0.540415327149 0.404510444979 0.326886362793} H1 1.0 65 1
1 {} {0.452814978337 0.563685242246 0.30119051621} H2 1.0 66 1
1 {} {0.245637002049 0.507153333445 0.329043304229} H3 1.0 67 1
1 {} {0.104450481671 0.641317915534 0.328432121474} H4 1.0 68 1
8 {} {0.447605093773 0.509081623032 0.322888909068} O1 1.0 69 1
8 {} {0.152034835174 0.54663084328 0.318270902685} O2 1.0 70 1
8 {} {0.601030317604 0.349750603862 0.374527480276} O3 1.0 71 1
8 {} {0.333734381763 0.478038966249 0.394356010546} O4 1.0 72 1
16 {} {0.476866812698 0.452992697488 0.399087274031} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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