#MD System 2.0

@Title neb2_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 {} {0.660866019643 0.662963744954 0.000631892474702} Pt1 1.0 1 1
78 {} {0.411072718213 0.913021572132 0.000553969237974} Pt2 1.0 2 1
78 {} {0.410992028814 0.663081224424 0.000588336609841} Pt3 1.0 3 1
78 {} {0.160836537247 0.913048212038 0.00087455739376} Pt4 1.0 4 1
78 {} {0.910858155003 0.412890199901 0.000679564510423} Pt5 1.0 5 1
78 {} {0.911147664431 0.162717391518 0.00104472232793} Pt6 1.0 6 1
78 {} {0.661063933875 0.41287043869 0.000703289731776} Pt7 1.0 7 1
78 {} {0.160997671409 0.163031501225 0.000676441510893} Pt8 1.0 8 1
78 {} {0.910936444787 0.912994413637 0.00107018368573} Pt9 1.0 9 1
78 {} {0.91066438988 0.663139558891 0.000553736186891} Pt10 1.0 10 1
78 {} {0.660841867709 0.912961242951 0.000805447846233} Pt11 1.0 11 1
78 {} {0.160895334055 0.66304961658 0.000512285324356} Pt12 1.0 12 1
78 {} {0.661049205373 0.162745642187 0.00088709485387} Pt13 1.0 13 1
78 {} {0.41114786484 0.41281765302 0.000635804331722} Pt14 1.0 14 1
78 {} {0.411084603701 0.162770170566 0.0008134373613} Pt15 1.0 15 1
78 {} {0.160979129082 0.412860196529 0.000470718580403} Pt16 1.0 16 1
78 {} {0.744454052705 0.745795599731 0.0797187795316} Pt17 1.0 17 1
78 {} {0.744707584086 0.495490382864 0.0796839097071} Pt18 1.0 18 1
78 {} {0.494468147134 0.746131409468 0.079572265018} Pt19 1.0 19 1
78 {} {-0.00547337707593 0.495763106263 0.0793896818591} Pt20 1.0 20 1
78 {} {0.49456817659 -0.00420849239252 0.0799325349921} Pt21 1.0 21 1
78 {} {0.244699332314 0.245912682747 0.0797101433347} Pt22 1.0 22 1
78 {} {0.244529399128 -0.00373047865144 0.0796106865981} Pt23 1.0 23 1
78 {} {-0.00503112740795 0.245563179392 0.0798817409433} Pt24 1.0 24 1
78 {} {0.494517871039 0.495787712796 0.0795117260728} Pt25 1.0 25 1
78 {} {0.244371952294 0.745787118742 0.0796166770247} Pt26 1.0 26 1
78 {} {0.244465330675 0.495686449454 0.0793222414773} Pt27 1.0 27 1
78 {} {-0.0053640897917 0.74559658019 0.0797341206787} Pt28 1.0 28 1
78 {} {0.744875709219 0.245393937578 0.0798828637583} Pt29 1.0 29 1
78 {} {0.744484375493 -0.00428469230072 0.0800507016667} Pt30 1.0 30 1
78 {} {0.494597045998 0.245668836215 0.0798082640161} Pt31 1.0 31 1
78 {} {-0.00506000850401 -0.00489303226862 0.0803336075592} Pt32 1.0 32 1
78 {} {0.328333086771 0.328224002572 0.157194921827} Pt33 1.0 33 1
78 {} {0.0778171449114 0.578331237726 0.156737740227} Pt34 1.0 34 1
78 {} {0.0778130345516 0.328292831315 0.157324799458} Pt35 1.0 35 1
78 {} {0.827904123087 0.578120704799 0.157158112327} Pt36 1.0 36 1
78 {} {0.578150304782 0.0787544970457 0.157788024685} Pt37 1.0 37 1
78 {} {0.578032123589 0.82867594076 0.157566314851} Pt38 1.0 38 1
78 {} {0.327857205659 0.0789172789766 0.157608320666} Pt39 1.0 39 1
78 {} {0.827731576953 0.829170429642 0.157503248141} Pt40 1.0 40 1
78 {} {0.578567097382 0.57832534472 0.157055021648} Pt41 1.0 41 1
78 {} {0.579003849973 0.328215685448 0.157235615367} Pt42 1.0 42 1
78 {} {0.327987485927 0.578552106281 0.156791863086} Pt43 1.0 43 1
78 {} {0.828571580046 0.327818477765 0.157551471419} Pt44 1.0 44 1
78 {} {0.327381599633 0.83003447537 0.156956400195} Pt45 1.0 45 1
78 {} {0.0779117032863 0.0785493541405 0.15776576638} Pt46 1.0 46 1
78 {} {0.0784349316729 0.827870960786 0.158024818164} Pt47 1.0 47 1
78 {} {0.828331797334 0.0783507682286 0.157939233329} Pt48 1.0 48 1
78 {} {0.412546825446 0.409869616027 0.235275734199} Pt49 1.0 49 1
78 {} {0.411757160239 0.160730762079 0.236841370434} Pt50 1.0 50 1
78 {} {0.160634141747 0.409889386391 0.235286755291} Pt51 1.0 51 1
78 {} {0.661765298987 0.161218814437 0.237030686635} Pt52 1.0 52 1
78 {} {0.161357881937 0.660822416737 0.235899097672} Pt53 1.0 53 1
78 {} {0.910893023298 0.911694276154 0.237138713079} Pt54 1.0 54 1
78 {} {0.909292409482 0.662165188138 0.235446357367} Pt55 1.0 55 1
78 {} {0.661008067728 0.911861233631 0.236918286668} Pt56 1.0 56 1
78 {} {0.161271767571 0.160804248967 0.236827956952} Pt57 1.0 57 1
78 {} {0.91077193136 0.411299873892 0.236588857191} Pt58 1.0 58 1
78 {} {0.911311361716 0.161330500027 0.237065246431} Pt59 1.0 59 1
78 {} {0.662106003166 0.411149824192 0.236623552362} Pt60 1.0 60 1
78 {} {0.411324147867 0.911945911281 0.236672155083} Pt61 1.0 61 1
78 {} {0.412059034656 0.663040015866 0.235036882905} Pt62 1.0 62 1
78 {} {0.161541250167 0.911849326281 0.236847901901} Pt63 1.0 63 1
78 {} {0.661361133986 0.661658664639 0.236596192426} Pt64 1.0 64 1
1 {} {0.553083857873 0.387744439063 0.333931943178} H1 1.0 65 1
1 {} {0.464073747194 0.566488400671 0.303450833464} H2 1.0 66 1
1 {} {0.245021016883 0.509799288249 0.330518938161} H3 1.0 67 1
1 {} {0.100680987077 0.645065420859 0.330315888686} H4 1.0 68 1
8 {} {0.430724910179 0.524045833927 0.326777419323} O1 1.0 69 1
8 {} {0.151103475199 0.551574370383 0.317498159047} O2 1.0 70 1
8 {} {0.596131115358 0.342004727012 0.368072140016} O3 1.0 71 1
8 {} {0.348777271572 0.457365153194 0.39798364406} O4 1.0 72 1
16 {} {0.466493732991 0.476274549211 0.389673590519} 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 29.0524121819 90 90 60.0000021819} {{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 29.0524121819}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497891}}
@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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