#MD System 2.0

@Title neb2_max1_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 {} {0.666368616036 0.666618057571 -0.000603822471758} Pt1 1.0 1 1
78 {} {0.416495584028 0.916489199975 -0.000612970753917} Pt2 1.0 2 1
78 {} {0.416487584289 0.666622440418 -0.000609633355277} Pt3 1.0 3 1
78 {} {0.166427251143 0.916598150997 -0.000729302367538} Pt4 1.0 4 1
78 {} {0.916421784583 0.416509172466 -0.000540107447043} Pt5 1.0 5 1
78 {} {0.916325778383 0.166510023486 -0.000706843545} Pt6 1.0 6 1
78 {} {0.666484162058 0.416504496518 -0.000712482821416} Pt7 1.0 7 1
78 {} {0.166395761349 0.166562500105 -0.000548908562935} Pt8 1.0 8 1
78 {} {0.916329069952 0.916765195231 -0.00069935915439} Pt9 1.0 9 1
78 {} {0.91635295819 0.666677464408 -0.000567269056458} Pt10 1.0 10 1
78 {} {0.666453693231 0.916587146301 -0.00069930998648} Pt11 1.0 11 1
78 {} {0.166417947833 0.666667442407 -0.000585444502148} Pt12 1.0 12 1
78 {} {0.6666524445 0.166475068633 -0.000709087181131} Pt13 1.0 13 1
78 {} {0.416557419552 0.416527489329 -0.000581254137378} Pt14 1.0 14 1
78 {} {0.416559854078 0.166479154645 -0.000557015199198} Pt15 1.0 15 1
78 {} {0.166431139973 0.416551788562 -0.000615059964474} Pt16 1.0 16 1
78 {} {0.749906201607 0.749609891487 0.0784310926961} Pt17 1.0 17 1
78 {} {0.749930813055 0.499924290967 0.0784061686053} Pt18 1.0 18 1
78 {} {0.499892683728 0.749777001384 0.078578126862} Pt19 1.0 19 1
78 {} {0.000417758820354 0.49945292254 0.0788429743809} Pt20 1.0 20 1
78 {} {0.499699762925 -0.000208188787649 0.0784202098052} Pt21 1.0 21 1
78 {} {0.249433777446 0.250300115477 0.0787894094347} Pt22 1.0 22 1
78 {} {0.249989380814 -0.000111830704486 0.0783732703321} Pt23 1.0 23 1
78 {} {0.000378743729898 0.250290195747 0.0786506716266} Pt24 1.0 24 1
78 {} {0.499834588174 0.499980042249 0.0783473171535} Pt25 1.0 25 1
78 {} {0.249939194412 0.749864801035 0.0783700745792} Pt26 1.0 26 1
78 {} {0.249548252018 0.499564889964 0.0786601290403} Pt27 1.0 27 1
78 {} {0.000157944819334 0.749154598945 0.0784761115781} Pt28 1.0 28 1
78 {} {0.750150715704 0.249624652997 0.0783961505794} Pt29 1.0 29 1
78 {} {0.749882792333 -1.92573145891e-05 0.0783894093099} Pt30 1.0 30 1
78 {} {0.499178408017 0.250071426253 0.0784720532039} Pt31 1.0 31 1
78 {} {-0.000233383235611 4.3701267998e-05 0.0783347487256} Pt32 1.0 32 1
78 {} {0.332348379662 0.332979317649 0.156281974631} Pt33 1.0 33 1
78 {} {0.0839428515619 0.582043186368 0.156483492786} Pt34 1.0 34 1
78 {} {0.0842690936117 0.333420308044 0.156891579835} Pt35 1.0 35 1
78 {} {0.8334100642 0.582761613833 0.155934037791} Pt36 1.0 36 1
78 {} {0.583825230107 0.0829031443799 0.155685783715} Pt37 1.0 37 1
78 {} {0.583819763067 0.83274771291 0.155804378532} Pt38 1.0 38 1
78 {} {0.333693013747 0.0823338054034 0.155864092108} Pt39 1.0 39 1
78 {} {0.833805516091 0.832846616204 0.155631590523} Pt40 1.0 40 1
78 {} {0.583744943961 0.582328414648 0.155900210756} Pt41 1.0 41 1
78 {} {0.584292657715 0.332039410948 0.155442911508} Pt42 1.0 42 1
78 {} {0.333581863551 0.58314403854 0.155654126363} Pt43 1.0 43 1
78 {} {0.833979360267 0.332440013809 0.155698084094} Pt44 1.0 44 1
78 {} {0.333367925066 0.83274763805 0.155836433122} Pt45 1.0 45 1
78 {} {0.0832599365507 0.0829945046063 0.155661441783} Pt46 1.0 46 1
78 {} {0.0830109159825 0.833159246713 0.155531165261} Pt47 1.0 47 1
78 {} {0.833646756751 0.0827112872319 0.15600233982} Pt48 1.0 48 1
78 {} {0.419596091014 0.415133314643 0.233319645602} Pt49 1.0 49 1
78 {} {0.41921253127 0.163169163598 0.234620618424} Pt50 1.0 50 1
78 {} {0.167501638075 0.414653745599 0.236793168094} Pt51 1.0 51 1
78 {} {0.667850592149 0.165080780297 0.235264746608} Pt52 1.0 52 1
78 {} {0.167443839204 0.667278801383 0.23448004216} Pt53 1.0 53 1
78 {} {0.917274555425 0.915638522816 0.23497898358} Pt54 1.0 54 1
78 {} {0.915592028233 0.666974250866 0.234776562724} Pt55 1.0 55 1
78 {} {0.667616861781 0.91521087874 0.234900341116} Pt56 1.0 56 1
78 {} {0.167665297676 0.163246442815 0.234752810335} Pt57 1.0 57 1
78 {} {0.915396528434 0.415559884163 0.234842390586} Pt58 1.0 58 1
78 {} {0.917245303418 0.165237297984 0.235012923936} Pt59 1.0 59 1
78 {} {0.66760879868 0.415326872453 0.235079305702} Pt60 1.0 60 1
78 {} {0.417731342933 0.914655753485 0.234946671856} Pt61 1.0 61 1
78 {} {0.417657362178 0.665443596442 0.235416030773} Pt62 1.0 62 1
78 {} {0.167455280766 0.91522995549 0.234854764477} Pt63 1.0 63 1
78 {} {0.666932664448 0.665539199825 0.235028529939} Pt64 1.0 64 1
1 {} {0.478977091714 0.352961386706 0.329419323488} H1 1.0 65 1
1 {} {0.398571337474 0.51329060064 0.316973698601} H2 1.0 66 1
1 {} {0.251074970935 0.432872422711 0.32269186734} H3 1.0 67 1
1 {} {0.0859672718554 0.515077588076 0.320794144677} H4 1.0 68 1
8 {} {0.389716372276 0.439805733398 0.333641218363} O1 1.0 69 1
8 {} {0.167050268093 0.424513977007 0.314129583207} O2 1.0 70 1
8 {} {0.532486438497 0.467552362691 0.404968515558} O3 1.0 71 1
8 {} {0.286459494695 0.595137382612 0.427817222854} O4 1.0 72 1
16 {} {0.406813270549 0.465665197135 0.416114573791} 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} {11.0868999495 11.0868999495 29.052410101 90 90 60.000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999495 0 0} {5.54344995782 9.60153701526 0} {0 0 29.052410101}} {{0.0901965386677 0 0} {-0.0520749956677 0.104149991653 0} {0 0 0.0344205522545}}
@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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