#MD System 2.0

@Title neb1_max2_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 {} {0.66095173461 0.663123566339 0.000622873885883} Pt1 1.0 1 1
78 {} {0.411158787772 0.913054194162 0.000460153627692} Pt2 1.0 2 1
78 {} {0.411111672293 0.663143151496 0.000523522780394} Pt3 1.0 3 1
78 {} {0.1608746448 0.91318416905 0.000686464149284} Pt4 1.0 4 1
78 {} {0.911028938903 0.41292889492 0.000677748049452} Pt5 1.0 5 1
78 {} {0.911319158536 0.16276261847 0.000966672709233} Pt6 1.0 6 1
78 {} {0.661234086065 0.412898671104 0.000653606889724} Pt7 1.0 7 1
78 {} {0.161214890025 0.163168117332 0.000807653905109} Pt8 1.0 8 1
78 {} {0.91092608581 0.91306094428 0.000828219830561} Pt9 1.0 9 1
78 {} {0.910678875992 0.663181948612 0.000495025914096} Pt10 1.0 10 1
78 {} {0.66099118363 0.912907878868 0.000687068796103} Pt11 1.0 11 1
78 {} {0.16085691001 0.663129896012 0.000385277914423} Pt12 1.0 12 1
78 {} {0.661209440462 0.162632814452 0.000834200389581} Pt13 1.0 13 1
78 {} {0.41126937954 0.412774409749 0.000541370797037} Pt14 1.0 14 1
78 {} {0.411147021611 0.162866556005 0.00096127366331} Pt15 1.0 15 1
78 {} {0.161117879368 0.412808376723 0.000652133882198} Pt16 1.0 16 1
78 {} {0.744577898156 0.74596096129 0.0797583479994} Pt17 1.0 17 1
78 {} {0.745041107655 0.495729929271 0.079605526245} Pt18 1.0 18 1
78 {} {0.4946929466 0.746321304712 0.07953556606} Pt19 1.0 19 1
78 {} {-0.00530053081117 0.495955841673 0.0795025406151} Pt20 1.0 20 1
78 {} {0.494814723949 -0.00412362991596 0.07991204943} Pt21 1.0 21 1
78 {} {0.245205787007 0.246465378846 0.0801785332104} Pt22 1.0 22 1
78 {} {0.244724242594 -0.00331148978131 0.07954394095} Pt23 1.0 23 1
78 {} {-0.00459814310442 0.2460025375 0.0799485000034} Pt24 1.0 24 1
78 {} {0.494919219214 0.495829020562 0.0793080105204} Pt25 1.0 25 1
78 {} {0.244449249298 0.746150110662 0.0792794255989} Pt26 1.0 26 1
78 {} {0.244795804259 0.495798050762 0.079332981345} Pt27 1.0 27 1
78 {} {-0.00544680213059 0.745851129679 0.07950356402} Pt28 1.0 28 1
78 {} {0.745036076638 0.245587783045 0.0797383344768} Pt29 1.0 29 1
78 {} {0.744493868461 -0.00405807353596 0.0799701029653} Pt30 1.0 30 1
78 {} {0.494679592903 0.245986846157 0.079903086876} Pt31 1.0 31 1
78 {} {-0.00519571467197 -0.00414138663038 0.0800571982226} Pt32 1.0 32 1
78 {} {0.328629142521 0.329274316507 0.157836454791} Pt33 1.0 33 1
78 {} {0.077934485826 0.578852628393 0.156710037265} Pt34 1.0 34 1
78 {} {0.0786274231119 0.328966348702 0.157801752238} Pt35 1.0 35 1
78 {} {0.828185366312 0.578489896735 0.157290033808} Pt36 1.0 36 1
78 {} {0.578041818058 0.0790350926117 0.157860462062} Pt37 1.0 37 1
78 {} {0.578060761156 0.829193029961 0.15762511938} Pt38 1.0 38 1
78 {} {0.328038061701 0.0795325158599 0.157788761107} Pt39 1.0 39 1
78 {} {0.827891279016 0.829654027916 0.157413722049} Pt40 1.0 40 1
78 {} {0.5790269787 0.578908536737 0.156828316621} Pt41 1.0 41 1
78 {} {0.579212838572 0.32852253349 0.157009070139} Pt42 1.0 42 1
78 {} {0.3285088966 0.57940672215 0.156344386649} Pt43 1.0 43 1
78 {} {0.82970833981 0.327747111494 0.157289178502} Pt44 1.0 44 1
78 {} {0.32697562578 0.831316828167 0.156664624205} Pt45 1.0 45 1
78 {} {0.0782177203007 0.0794301476447 0.157814633518} Pt46 1.0 46 1
78 {} {0.077876067358 0.829674741739 0.157280676009} Pt47 1.0 47 1
78 {} {0.828442696629 0.0789510983923 0.157825982459} Pt48 1.0 48 1
78 {} {0.411721043012 0.41195802682 0.235292591244} Pt49 1.0 49 1
78 {} {0.41165201643 0.161162705914 0.23718035737} Pt50 1.0 50 1
78 {} {0.159388165937 0.412787235292 0.236363601643} Pt51 1.0 51 1
78 {} {0.662039902105 0.161657174084 0.236800003121} Pt52 1.0 52 1
78 {} {0.160927871298 0.664000780997 0.234603610554} Pt53 1.0 53 1
78 {} {0.911126150685 0.912487168165 0.237058753149} Pt54 1.0 54 1
78 {} {0.909702805612 0.66328681595 0.235630478519} Pt55 1.0 55 1
78 {} {0.661330114893 0.912391916353 0.23704901174} Pt56 1.0 56 1
78 {} {0.161369191202 0.16181678474 0.237184693452} Pt57 1.0 57 1
78 {} {0.911214860194 0.412092027422 0.236789697284} Pt58 1.0 58 1
78 {} {0.911755026851 0.161825694205 0.237177875346} Pt59 1.0 59 1
78 {} {0.663918320205 0.411933085505 0.235393832942} Pt60 1.0 60 1
78 {} {0.411375080763 0.913082541786 0.236822659197} Pt61 1.0 61 1
78 {} {0.412043272834 0.665634548569 0.234351936972} Pt62 1.0 62 1
78 {} {0.161479000439 0.913019919503 0.236788404367} Pt63 1.0 63 1
78 {} {0.661690875716 0.662635389081 0.23673747009} Pt64 1.0 64 1
1 {} {0.540460841319 0.403853511607 0.319561218066} H1 1.0 65 1
1 {} {0.451532576426 0.556895832081 0.303208831918} H2 1.0 66 1
1 {} {0.250595955914 0.502395008653 0.326562034701} H3 1.0 67 1
1 {} {0.104758674953 0.633690950064 0.325201417204} H4 1.0 68 1
8 {} {0.443377049483 0.484408245489 0.316641204279} O1 1.0 69 1
8 {} {0.152478991767 0.532991253506 0.321971748464} O2 1.0 70 1
8 {} {0.595054368707 0.386060651789 0.382532588851} O3 1.0 71 1
8 {} {0.332815599283 0.516680047318 0.39851039659} O4 1.0 72 1
16 {} {0.474998851236 0.406986020572 0.407122793871} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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