#MD System 2.0

@Title neb1_max2_image05

@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 {} {0.660673563042 0.663019002898 0.000727547137902} Pt1 1.0 1 1
78 {} {0.41090729596 0.913068289883 0.000577982575473} Pt2 1.0 2 1
78 {} {0.410878646085 0.663122022779 0.000822818045131} Pt3 1.0 3 1
78 {} {0.160724953973 0.913062813399 0.00106071850699} Pt4 1.0 4 1
78 {} {0.910597819837 0.412905332183 0.000748259402767} Pt5 1.0 5 1
78 {} {0.91100830468 0.162695804771 0.0010919315367} Pt6 1.0 6 1
78 {} {0.660927461545 0.41293064976 0.000887793296476} Pt7 1.0 7 1
78 {} {0.160893849561 0.162908867118 0.000662263271677} Pt8 1.0 8 1
78 {} {0.910763533699 0.913032230274 0.00121115774298} Pt9 1.0 9 1
78 {} {0.910449533552 0.663216441304 0.000632753947824} Pt10 1.0 10 1
78 {} {0.660629046173 0.913009257277 0.000821550055214} Pt11 1.0 11 1
78 {} {0.160736005296 0.663111637005 0.000699014947386} Pt12 1.0 12 1
78 {} {0.660920611548 0.162747953121 0.000966118611722} Pt13 1.0 13 1
78 {} {0.41108505322 0.412820882201 0.000803385411272} Pt14 1.0 14 1
78 {} {0.410970736003 0.162780048309 0.000866230741066} Pt15 1.0 15 1
78 {} {0.160836227781 0.412853988787 0.000561381294279} Pt16 1.0 16 1
78 {} {0.744258120814 0.745790740669 0.0797981227197} Pt17 1.0 17 1
78 {} {0.744568603641 0.49539725314 0.079880289317} Pt18 1.0 18 1
78 {} {0.494348022138 0.746091816481 0.0797384590691} Pt19 1.0 19 1
78 {} {-0.00575715069722 0.495668491845 0.0793705861046} Pt20 1.0 20 1
78 {} {0.49447232246 -0.00431393908658 0.0799952851075} Pt21 1.0 21 1
78 {} {0.24456674797 0.245702004472 0.0797084505754} Pt22 1.0 22 1
78 {} {0.244557787209 -0.00393226547006 0.0797371273259} Pt23 1.0 23 1
78 {} {-0.0051671879966 0.245209426543 0.0798928096545} Pt24 1.0 24 1
78 {} {0.494508944137 0.495701765795 0.079743872217} Pt25 1.0 25 1
78 {} {0.244221840238 0.745694527215 0.0798437025437} Pt26 1.0 26 1
78 {} {0.244450810376 0.49547754386 0.0794556391022} Pt27 1.0 27 1
78 {} {-0.00546857492886 0.74551943911 0.0798920003727} Pt28 1.0 28 1
78 {} {0.744931628186 0.245127487411 0.0799968872548} Pt29 1.0 29 1
78 {} {0.74432711682 -0.00438771621908 0.0801486123932} Pt30 1.0 30 1
78 {} {0.494573082886 0.245542144795 0.0799459092069} Pt31 1.0 31 1
78 {} {-0.00507298692459 -0.00519791368371 0.0805227410073} Pt32 1.0 32 1
78 {} {0.328458166708 0.327894522056 0.157332562658} Pt33 1.0 33 1
78 {} {0.0777709427258 0.577948813454 0.15677178805} Pt34 1.0 34 1
78 {} {0.0774679969608 0.327915332113 0.157197331694} Pt35 1.0 35 1
78 {} {0.827778322287 0.577879569215 0.157264725732} Pt36 1.0 36 1
78 {} {0.578138217983 0.0785392512507 0.157907827206} Pt37 1.0 37 1
78 {} {0.577918167291 0.828446863551 0.157730785517} Pt38 1.0 38 1
78 {} {0.327736636164 0.0787576361127 0.157700800736} Pt39 1.0 39 1
78 {} {0.8276432227 0.829037652395 0.157614573923} Pt40 1.0 40 1
78 {} {0.578532254493 0.578082344286 0.157334227769} Pt41 1.0 41 1
78 {} {0.579275930347 0.327907394372 0.157448896233} Pt42 1.0 42 1
78 {} {0.327940621314 0.578274178332 0.157048264103} Pt43 1.0 43 1
78 {} {0.828552918428 0.327376723627 0.157772581264} Pt44 1.0 44 1
78 {} {0.327290388603 0.82978782379 0.157235628154} Pt45 1.0 45 1
78 {} {0.0778249476296 0.0781646899902 0.157939171687} Pt46 1.0 46 1
78 {} {0.078586539721 0.827269984224 0.158430426711} Pt47 1.0 47 1
78 {} {0.828468176116 0.0779428655776 0.158124505621} Pt48 1.0 48 1
78 {} {0.413043990443 0.409292467839 0.235691376651} Pt49 1.0 49 1
78 {} {0.411680405834 0.16026383298 0.236950023253} Pt50 1.0 50 1
78 {} {0.160410060269 0.409012635813 0.235090668996} Pt51 1.0 51 1
78 {} {0.661875339163 0.16063971489 0.237222399987} Pt52 1.0 52 1
78 {} {0.161682488619 0.659901547989 0.236408009145} Pt53 1.0 53 1
78 {} {0.910866903561 0.911266881265 0.237355535683} Pt54 1.0 54 1
78 {} {0.909345790558 0.661676921872 0.23544185627} Pt55 1.0 55 1
78 {} {0.661060484501 0.911415634176 0.237065879544} Pt56 1.0 56 1
78 {} {0.161113822151 0.160413367137 0.236931251224} Pt57 1.0 57 1
78 {} {0.91067804105 0.410899158598 0.236729586318} Pt58 1.0 58 1
78 {} {0.91133746326 0.160864706721 0.237362085291} Pt59 1.0 59 1
78 {} {0.662163085602 0.410859570859 0.237029225642} Pt60 1.0 60 1
78 {} {0.41130318723 0.911555013156 0.236891718059} Pt61 1.0 61 1
78 {} {0.412029619971 0.662503026899 0.235317704164} Pt62 1.0 62 1
78 {} {0.16153003559 0.911567317402 0.237177562964} Pt63 1.0 63 1
78 {} {0.661256277872 0.661440936317 0.236844408261} Pt64 1.0 64 1
1 {} {0.576702696484 0.361695188122 0.329561987537} H1 1.0 65 1
1 {} {0.458410354412 0.551264573078 0.303321306842} H2 1.0 66 1
1 {} {0.244103929313 0.507012259844 0.331105335922} H3 1.0 67 1
1 {} {0.103197887912 0.648313826285 0.330678298269} H4 1.0 68 1
8 {} {0.424996903028 0.56283730772 0.337008529857} O1 1.0 69 1
8 {} {0.151852697278 0.557344324994 0.315935714101} O2 1.0 70 1
8 {} {0.602600664503 0.346135212919 0.363633995872} O3 1.0 71 1
8 {} {0.336423581169 0.466011021534 0.390148469985} O4 1.0 72 1
16 {} {0.461793211548 0.474531308667 0.387212967075} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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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