#MD System 2.0

@Title neb3_max1_image02

@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 {} {0.666666599974 0.666673504872 -3.31751205943e-05} Pt1 1.0 1 1
78 {} {0.416670703104 0.916669255749 -3.34647319637e-05} Pt2 1.0 2 1
78 {} {0.416670982339 0.666673366923 -3.27421233039e-05} Pt3 1.0 3 1
78 {} {0.166669318816 0.916672059301 -3.77497272962e-05} Pt4 1.0 4 1
78 {} {0.916666351293 0.416668665037 -3.29963138508e-05} Pt5 1.0 5 1
78 {} {0.916662346374 0.16666613148 -3.83903478553e-05} Pt6 1.0 6 1
78 {} {0.666669862431 0.416670086011 -3.75900820364e-05} Pt7 1.0 7 1
78 {} {0.16666707264 0.166669104666 -3.32223341364e-05} Pt8 1.0 8 1
78 {} {0.916663720231 0.916682595003 -3.70895342274e-05} Pt9 1.0 9 1
78 {} {0.916664338246 0.666679236165 -3.30242980059e-05} Pt10 1.0 10 1
78 {} {0.666669633869 0.916672636778 -3.73802406013e-05} Pt11 1.0 11 1
78 {} {0.166667878545 0.66667769962 -3.25131421222e-05} Pt12 1.0 12 1
78 {} {0.666680892144 0.166666360334 -3.79655623393e-05} Pt13 1.0 13 1
78 {} {0.416676067361 0.416669930083 -3.27131464317e-05} Pt14 1.0 14 1
78 {} {0.416676889568 0.166666857431 -3.2938464556e-05} Pt15 1.0 15 1
78 {} {0.166669418137 0.416671612023 -3.60014130711e-05} Pt16 1.0 16 1
78 {} {0.750003531538 0.749987866715 0.0779270576949} Pt17 1.0 17 1
78 {} {0.750003846886 0.500005850214 0.0779260415111} Pt18 1.0 18 1
78 {} {0.500004018745 0.749995777012 0.0779343245807} Pt19 1.0 19 1
78 {} {3.33468028878e-05 0.499977794678 0.0779465105409} Pt20 1.0 20 1
78 {} {0.49999467657 -3.12966154109e-06 0.0779262155638} Pt21 1.0 21 1
78 {} {0.249979032117 0.250025678373 0.0779434131756} Pt22 1.0 22 1
78 {} {0.25000946567 6.51880648834e-08 0.0779244282277} Pt23 1.0 23 1
78 {} {2.69255892313e-05 0.250020693842 0.0779363094387} Pt24 1.0 24 1
78 {} {0.499999800694 0.500008959692 0.0779243715685} Pt25 1.0 25 1
78 {} {0.250009039982 0.749998539682 0.0779251819285} Pt26 1.0 26 1
78 {} {0.249984847999 0.499983336079 0.0779398414593} Pt27 1.0 27 1
78 {} {1.86601776712e-05 0.749962751818 0.0779307427211} Pt28 1.0 28 1
78 {} {0.750017471729 0.24998441917 0.0779253403705} Pt29 1.0 29 1
78 {} {0.750005553678 6.98231620505e-06 0.0779255791519} Pt30 1.0 30 1
78 {} {0.499968720422 0.250011240182 0.0779298343501} Pt31 1.0 31 1
78 {} {-5.5464068549e-06 8.42249494231e-06 0.0779236564276} Pt32 1.0 32 1
78 {} {0.332587734907 0.333073383445 0.156114998628} Pt33 1.0 33 1
78 {} {0.0841730613285 0.582046718625 0.15631477594} Pt34 1.0 34 1
78 {} {0.0844416233578 0.333472027646 0.156606983717} Pt35 1.0 35 1
78 {} {0.833594272666 0.582908016027 0.155689603947} Pt36 1.0 36 1
78 {} {0.584089136883 0.0829330849915 0.155460414531} Pt37 1.0 37 1
78 {} {0.584001613375 0.832783336823 0.155609680027} Pt38 1.0 38 1
78 {} {0.333938615768 0.0823658034893 0.155602733211} Pt39 1.0 39 1
78 {} {0.834021661533 0.832900152271 0.155428891609} Pt40 1.0 40 1
78 {} {0.583873336107 0.582536714216 0.155728535331} Pt41 1.0 41 1
78 {} {0.584529933137 0.332149333879 0.155246124797} Pt42 1.0 42 1
78 {} {0.333789932212 0.583266040235 0.155475666534} Pt43 1.0 43 1
78 {} {0.834171341965 0.33255897834 0.155452706667} Pt44 1.0 44 1
78 {} {0.333676658181 0.832763191447 0.155657489174} Pt45 1.0 45 1
78 {} {0.0834788506005 0.0830328799539 0.155436061703} Pt46 1.0 46 1
78 {} {0.0832695818575 0.833199903352 0.155349979101} Pt47 1.0 47 1
78 {} {0.833860305721 0.0827429621628 0.1558243121} Pt48 1.0 48 1
78 {} {0.419973394286 0.415128516419 0.233403211077} Pt49 1.0 49 1
78 {} {0.419694082556 0.162987707155 0.23452021878} Pt50 1.0 50 1
78 {} {0.167825624186 0.414677982053 0.237012701437} Pt51 1.0 51 1
78 {} {0.668171018593 0.165052079449 0.235224483526} Pt52 1.0 52 1
78 {} {0.167665648485 0.667497637768 0.234450696798} Pt53 1.0 53 1
78 {} {0.917550520723 0.915583954973 0.234992930378} Pt54 1.0 54 1
78 {} {0.915776944803 0.667083971263 0.234748747853} Pt55 1.0 55 1
78 {} {0.667919900358 0.915239572658 0.234897447258} Pt56 1.0 56 1
78 {} {0.167931008586 0.163107652647 0.234614560375} Pt57 1.0 57 1
78 {} {0.915518560769 0.415639397985 0.234756294484} Pt58 1.0 58 1
78 {} {0.91754905319 0.165327972753 0.234977770533} Pt59 1.0 59 1
78 {} {0.668006871609 0.415341746469 0.235056990837} Pt60 1.0 60 1
78 {} {0.418039172519 0.914680606923 0.234937468485} Pt61 1.0 61 1
78 {} {0.417930094775 0.665625777321 0.23534588528} Pt62 1.0 62 1
78 {} {0.167672034916 0.915289249714 0.234873683064} Pt63 1.0 63 1
78 {} {0.667200583559 0.66560000165 0.235024736548} Pt64 1.0 64 1
1 {} {0.474792731937 0.352894637675 0.330710074621} H1 1.0 65 1
1 {} {0.396272013734 0.509184510858 0.318541494052} H2 1.0 66 1
1 {} {0.252098474407 0.431267489598 0.323263972765} H3 1.0 67 1
1 {} {0.0860156587507 0.511181775628 0.320816889137} H4 1.0 68 1
8 {} {0.391216944107 0.440774752261 0.338750008743} O1 1.0 69 1
8 {} {0.169194007464 0.422086821183 0.313787346077} O2 1.0 70 1
8 {} {0.531491102534 0.464642466746 0.403867126764} O3 1.0 71 1
8 {} {0.284690191745 0.592901930199 0.430430983389} O4 1.0 72 1
16 {} {0.397705421956 0.476064327645 0.409446802485} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}}
@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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