#MD System 2.0

@Title neb1_max2_image04

@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 {} {0.660748914805 0.663052730044 0.00070456355526} Pt1 1.0 1 1
78 {} {0.410979216271 0.913071513229 0.000540599239784} Pt2 1.0 2 1
78 {} {0.410947866752 0.663138524087 0.000748817280193} Pt3 1.0 3 1
78 {} {0.16077151994 0.913103076971 0.000960738454364} Pt4 1.0 4 1
78 {} {0.910709631128 0.412927748792 0.000739404471933} Pt5 1.0 5 1
78 {} {0.911098081748 0.162723716956 0.00106195065189} Pt6 1.0 6 1
78 {} {0.661011982933 0.41293120774 0.000833043542569} Pt7 1.0 7 1
78 {} {0.160996375987 0.162974797209 0.00070933571553} Pt8 1.0 8 1
78 {} {0.910803571724 0.913043974868 0.00110469989452} Pt9 1.0 9 1
78 {} {0.910516939745 0.663206485368 0.000594553960192} Pt10 1.0 10 1
78 {} {0.660727280463 0.912992241432 0.000780328248331} Pt11 1.0 11 1
78 {} {0.160771804879 0.663119978272 0.000615756563048} Pt12 1.0 12 1
78 {} {0.661001154541 0.162719529917 0.000933151813373} Pt13 1.0 13 1
78 {} {0.411139992372 0.412808115871 0.00073811759345} Pt14 1.0 14 1
78 {} {0.411022567053 0.162807818554 0.000890671850388} Pt15 1.0 15 1
78 {} {0.160921919012 0.412844018486 0.00059628383159} Pt16 1.0 16 1
78 {} {0.744340379597 0.745852746452 0.079785593586} Pt17 1.0 17 1
78 {} {0.744687333942 0.495500422655 0.0798241037287} Pt18 1.0 18 1
78 {} {0.494445250186 0.746162072675 0.0796868798948} Pt19 1.0 19 1
78 {} {-0.00563997815941 0.495755233889 0.0794109554811} Pt20 1.0 20 1
78 {} {0.494570500786 -0.00426404719482 0.0799721623192} Pt21 1.0 21 1
78 {} {0.244762300749 0.245892949135 0.0798444549132} Pt22 1.0 22 1
78 {} {0.24462763062 -0.0037695289424 0.0796923983654} Pt23 1.0 23 1
78 {} {-0.00498597187693 0.245429245545 0.0799108983455} Pt24 1.0 24 1
78 {} {0.494641061271 0.495739081376 0.07962887967} Pt25 1.0 25 1
78 {} {0.244289387658 0.745826949387 0.0796802010191} Pt26 1.0 26 1
78 {} {0.244556687911 0.495558819175 0.0794220001225} Pt27 1.0 27 1
78 {} {-0.00546776885905 0.74561924468 0.0797794944185} Pt28 1.0 28 1
78 {} {0.744969572945 0.245251173306 0.0799307014844} Pt29 1.0 29 1
78 {} {0.744367058957 -0.00428779951087 0.0801021250838} Pt30 1.0 30 1
78 {} {0.494604531774 0.245652864735 0.0799395321472} Pt31 1.0 31 1
78 {} {-0.00510579687606 -0.00489807424884 0.0803951833787} Pt32 1.0 32 1
78 {} {0.328467821715 0.328266374888 0.157461899446} Pt33 1.0 33 1
78 {} {0.0778040084324 0.578206085624 0.156740274274} Pt34 1.0 34 1
78 {} {0.0777865670031 0.328198511126 0.157369949415} Pt35 1.0 35 1
78 {} {0.827897258831 0.578047608562 0.157282779872} Pt36 1.0 36 1
78 {} {0.578113329419 0.0786719524306 0.15790384354} Pt37 1.0 37 1
78 {} {0.577968100305 0.828641704354 0.157715721735} Pt38 1.0 38 1
78 {} {0.327828850058 0.0789824494548 0.15773312631} Pt39 1.0 39 1
78 {} {0.827707347538 0.829220099781 0.157559555166} Pt40 1.0 40 1
78 {} {0.578688199948 0.578310126885 0.157209707924} Pt41 1.0 41 1
78 {} {0.57932413798 0.328051500326 0.157334793128} Pt42 1.0 42 1
78 {} {0.328090458346 0.578615815089 0.156840770126} Pt43 1.0 43 1
78 {} {0.828904394919 0.327465491123 0.157651260541} Pt44 1.0 44 1
78 {} {0.327210466205 0.830219774145 0.157079333581} Pt45 1.0 45 1
78 {} {0.0779333867473 0.0785382420232 0.157915713662} Pt46 1.0 46 1
78 {} {0.0783665034926 0.827987283596 0.15810547} Pt47 1.0 47 1
78 {} {0.828465651678 0.0782227733698 0.158053197025} Pt48 1.0 48 1
78 {} {0.412725506878 0.409881373645 0.235519379595} Pt49 1.0 49 1
78 {} {0.411650857609 0.16051752409 0.237019794747} Pt50 1.0 50 1
78 {} {0.160086623822 0.410082657407 0.235431460451} Pt51 1.0 51 1
78 {} {0.661894807112 0.160951070394 0.237151223502} Pt52 1.0 52 1
78 {} {0.161454141329 0.661013397094 0.235885674319} Pt53 1.0 53 1
78 {} {0.910936088259 0.911612304081 0.237279972454} Pt54 1.0 54 1
78 {} {0.909434518887 0.662144444009 0.235486845523} Pt55 1.0 55 1
78 {} {0.661145150787 0.911679286072 0.237070228142} Pt56 1.0 56 1
78 {} {0.161177138847 0.160816623448 0.237015866425} Pt57 1.0 57 1
78 {} {0.910845154373 0.411228094381 0.236764261825} Pt58 1.0 58 1
78 {} {0.911484821354 0.161117678321 0.237323992489} Pt59 1.0 59 1
78 {} {0.662583085389 0.411066095074 0.236703180928} Pt60 1.0 60 1
78 {} {0.411332637389 0.912049540216 0.236893206903} Pt61 1.0 61 1
78 {} {0.411956570808 0.663461505598 0.235014409146} Pt62 1.0 62 1
78 {} {0.161467687966 0.912032520501 0.237084006294} Pt63 1.0 63 1
78 {} {0.66141834987 0.66179996531 0.236833993232} Pt64 1.0 64 1
1 {} {0.56592968799 0.37474915184 0.327750805328} H1 1.0 65 1
1 {} {0.45711518759 0.559230793944 0.30019913591} H2 1.0 66 1
1 {} {0.248074829637 0.504944926511 0.330058237055} H3 1.0 67 1
1 {} {0.10310585214 0.645631270814 0.329326332378} H4 1.0 68 1
8 {} {0.428070803971 0.536780968434 0.332335681154} O1 1.0 69 1
8 {} {0.150486216532 0.549484878105 0.316940886661} O2 1.0 70 1
8 {} {0.609520951078 0.346042476049 0.367325308691} O3 1.0 71 1
8 {} {0.328552423866 0.47806257774 0.392623935593} O4 1.0 72 1
16 {} {0.465327560921 0.465805689592 0.395228597099} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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