#MD System 2.0

@Title neb2_max1_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 {} {0.666637218012 0.666673829676 -0.000116495862866} Pt1 1.0 1 1
78 {} {0.416657500021 0.916653050357 -0.000118060516923} Pt2 1.0 2 1
78 {} {0.416657231285 0.666674319024 -0.00011619073228} Pt3 1.0 3 1
78 {} {0.166648023696 0.916669071313 -0.000137165543749} Pt4 1.0 4 1
78 {} {0.916643409794 0.416654653567 -0.0001094231667} Pt5 1.0 5 1
78 {} {0.916626876521 0.166651042557 -0.000135821526384} Pt6 1.0 6 1
78 {} {0.666655158903 0.41665593943 -0.000135193506139} Pt7 1.0 7 1
78 {} {0.166641115322 0.166661262884 -0.000111214767479} Pt8 1.0 8 1
78 {} {0.916629654009 0.916702510604 -0.000132601859796} Pt9 1.0 9 1
78 {} {0.916633150771 0.666687859979 -0.000111720153677} Pt10 1.0 10 1
78 {} {0.666651645524 0.916669324216 -0.000133288606579} Pt11 1.0 11 1
78 {} {0.166645177952 0.66668499224 -0.000112619550963} Pt12 1.0 12 1
78 {} {0.666689433776 0.16664785878 -0.000135407027352} Pt13 1.0 13 1
78 {} {0.416671762104 0.416659019154 -0.000112820156857} Pt14 1.0 14 1
78 {} {0.416673162125 0.166649052943 -0.000111059293097} Pt15 1.0 15 1
78 {} {0.166648273508 0.416663963465 -0.000121928155603} Pt16 1.0 16 1
78 {} {0.750001192102 0.749943198142 0.0779974908617} Pt17 1.0 17 1
78 {} {0.750004311024 0.500003502277 0.0779933264317} Pt18 1.0 18 1
78 {} {0.50000012089 0.749973001458 0.0780249624516} Pt19 1.0 19 1
78 {} {9.97839023516e-05 0.499911434669 0.0780712193581} Pt20 1.0 20 1
78 {} {0.499965419128 -2.34245494602e-05 0.0779948665536} Pt21 1.0 21 1
78 {} {0.249913422883 0.250073183419 0.0780604655598} Pt22 1.0 22 1
78 {} {0.250018146365 -8.67127796182e-06 0.0779871540121} Pt23 1.0 23 1
78 {} {8.62609158598e-05 0.250065344174 0.078034303671} Pt24 1.0 24 1
78 {} {0.499987067253 0.500014185998 0.0779850723715} Pt25 1.0 25 1
78 {} {0.250012664119 0.749985771567 0.077989116509} Pt26 1.0 26 1
78 {} {0.249934693304 0.499931355341 0.0780421058055} Pt27 1.0 27 1
78 {} {5.10426952962e-05 0.74985541509 0.0780086143713} Pt28 1.0 28 1
78 {} {0.750047441144 0.24994022723 0.0779911920773} Pt29 1.0 29 1
78 {} {0.750001289156 1.09799966814e-05 0.0779908344229} Pt30 1.0 30 1
78 {} {0.499869586757 0.250028655368 0.0780061747603} Pt31 1.0 31 1
78 {} {-2.69374031943e-05 1.95971851049e-05 0.0779821200721} Pt32 1.0 32 1
78 {} {0.332567969653 0.333069274013 0.156132955712} Pt33 1.0 33 1
78 {} {0.084157365415 0.582045574248 0.156334903398} Pt34 1.0 34 1
78 {} {0.0844276871704 0.333467945846 0.156634602488} Pt35 1.0 35 1
78 {} {0.833582344161 0.582894721924 0.155716538034} Pt36 1.0 36 1
78 {} {0.584067094086 0.0829343477625 0.155485346601} Pt37 1.0 37 1
78 {} {0.58398890087 0.832784873085 0.15563065776} Pt38 1.0 38 1
78 {} {0.333917603425 0.0823679387857 0.155631223488} Pt39 1.0 39 1
78 {} {0.834005703461 0.83289671375 0.155452027787} Pt40 1.0 40 1
78 {} {0.583866120058 0.582515053668 0.155747848571} Pt41 1.0 41 1
78 {} {0.584511075101 0.332139054137 0.155267760274} Pt42 1.0 42 1
78 {} {0.33377357847 0.583253386052 0.155496478635} Pt43 1.0 43 1
78 {} {0.834156621936 0.332548055408 0.155479925777} Pt44 1.0 44 1
78 {} {0.333646877522 0.832765254242 0.155677550477} Pt45 1.0 45 1
78 {} {0.0834599135922 0.0830323163967 0.155460554853} Pt46 1.0 46 1
78 {} {0.0832480836825 0.833196775618 0.15537166893} Pt47 1.0 47 1
78 {} {0.833843573129 0.0827436287422 0.155843715405} Pt48 1.0 48 1
78 {} {0.419933623884 0.4151359403 0.233402689137} Pt49 1.0 49 1
78 {} {0.419648731341 0.163010671636 0.234529369069} Pt50 1.0 50 1
78 {} {0.167801718098 0.414675842694 0.236971716404} Pt51 1.0 51 1
78 {} {0.668146381592 0.165055545043 0.235226465354} Pt52 1.0 52 1
78 {} {0.167651920618 0.667466178027 0.234456141955} Pt53 1.0 53 1
78 {} {0.917528555454 0.915592954506 0.23498876617} Pt54 1.0 54 1
78 {} {0.915770343119 0.667068185405 0.234750006084} Pt55 1.0 55 1
78 {} {0.667894362848 0.915237615978 0.234894261092} Pt56 1.0 56 1
78 {} {0.167910095745 0.163127934364 0.234626083955} Pt57 1.0 57 1
78 {} {0.915517575769 0.415632122019 0.234762057087} Pt58 1.0 58 1
78 {} {0.917522777002 0.165318663716 0.234978685302} Pt59 1.0 59 1
78 {} {0.667973066742 0.415342940063 0.235056477638} Pt60 1.0 60 1
78 {} {0.418012400842 0.914679008509 0.234935122641} Pt61 1.0 61 1
78 {} {0.417907845378 0.665608400551 0.235353040963} Pt62 1.0 62 1
78 {} {0.167656876852 0.915283103585 0.234868659435} Pt63 1.0 63 1
78 {} {0.667178765729 0.665594651908 0.235021862028} Pt64 1.0 64 1
1 {} {0.475269479686 0.352775133029 0.330596167632} H1 1.0 65 1
1 {} {0.396475450493 0.509658857725 0.318329885169} H2 1.0 66 1
1 {} {0.251803976559 0.431376737154 0.323182782943} H3 1.0 67 1
1 {} {0.0859685501821 0.511504507563 0.320823628691} H4 1.0 68 1
8 {} {0.390750428003 0.440720151962 0.338018588712} O1 1.0 69 1
8 {} {0.169106153014 0.422257285453 0.313839837285} O2 1.0 70 1
8 {} {0.532265704433 0.465257433434 0.403968556677} O3 1.0 71 1
8 {} {0.283502448401 0.594860201789 0.430337842233} O4 1.0 72 1
16 {} {0.399372146249 0.47304292893 0.410290914071} 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} {11.0868999899 11.0868999899 29.0524100202 90 90 60.0000000202} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999899 0 0} {5.54344999156 9.60153704243 0} {0 0 29.0524100202}} {{0.090196538339 0 0} {-0.0520749956475 0.104149991359 0} {0 0 0.0344205523502}}
@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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