#MD System 2.0

@Title neb1_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 {} {0.666158066058 0.666396157208 -0.000144421810253} Pt1 1.0 1 1
78 {} {0.416218549742 0.916336979611 -0.000164793850806} Pt2 1.0 2 1
78 {} {0.416215285558 0.666406329108 -0.000152767118706} Pt3 1.0 3 1
78 {} {0.16617913984 0.916406468291 -0.000211260089878} Pt4 1.0 4 1
78 {} {0.916199164571 0.416350695194 -8.17045041192e-05} Pt5 1.0 5 1
78 {} {0.916162826754 0.166381328758 -0.000168458831132} Pt6 1.0 6 1
78 {} {0.66622872726 0.416344469146 -0.000187188034727} Pt7 1.0 7 1
78 {} {0.166189409897 0.166399105171 -6.84372974308e-05} Pt8 1.0 8 1
78 {} {0.916127171028 0.916450013248 -0.000207499098757} Pt9 1.0 9 1
78 {} {0.916145997411 0.666397910518 -0.000129440053717} Pt10 1.0 10 1
78 {} {0.66619405304 0.916366505106 -0.000188361538191} Pt11 1.0 11 1
78 {} {0.166163613837 0.666414195716 -0.000159859972937} Pt12 1.0 12 1
78 {} {0.666274979264 0.166316990881 -0.000176406460341} Pt13 1.0 13 1
78 {} {0.416233560935 0.416332633999 -0.000161384318294} Pt14 1.0 14 1
78 {} {0.416219635554 0.166325957172 -9.55288173215e-05} Pt15 1.0 15 1
78 {} {0.166178742627 0.416341771175 -9.57456911095e-05} Pt16 1.0 16 1
78 {} {0.749583894993 0.74958559827 0.078182412776} Pt17 1.0 17 1
78 {} {0.749614436494 0.499691747642 0.0781865830497} Pt18 1.0 18 1
78 {} {0.49960327804 0.749638395388 0.0782298591982} Pt19 1.0 19 1
78 {} {-0.000225614092988 0.499543094023 0.0783652589659} Pt20 1.0 20 1
78 {} {0.499534331084 -0.000367278811987 0.0781881888823} Pt21 1.0 21 1
78 {} {0.249474865629 0.249854291131 0.0783967783681} Pt22 1.0 22 1
78 {} {0.249636975653 -0.000291451477516 0.0781618028088} Pt23 1.0 23 1
78 {} {-0.000180370682415 0.249866687765 0.0783249809127} Pt24 1.0 24 1
78 {} {0.499594243754 0.499674569873 0.0781159597644} Pt25 1.0 25 1
78 {} {0.249588520834 0.749706832 0.0781159040924} Pt26 1.0 26 1
78 {} {0.249497997425 0.499587475839 0.0782334867238} Pt27 1.0 27 1
78 {} {-0.000363707926111 0.749482857708 0.078151525496} Pt28 1.0 28 1
78 {} {0.749683165566 0.249623456916 0.0781733992888} Pt29 1.0 29 1
78 {} {0.749551357112 -0.000263252317692 0.0781655612455} Pt30 1.0 30 1
78 {} {0.499340425188 0.249739936423 0.0781946900172} Pt31 1.0 31 1
78 {} {-0.00047431597103 -0.000175410949259 0.0781198118232} Pt32 1.0 32 1
78 {} {0.332094024079 0.332852573685 0.15630800755} Pt33 1.0 33 1
78 {} {0.0836248607235 0.581929509752 0.156434474462} Pt34 1.0 34 1
78 {} {0.0840234098565 0.333266030612 0.15694609261} Pt35 1.0 35 1
78 {} {0.833123851614 0.582585730712 0.155910740015} Pt36 1.0 36 1
78 {} {0.583516054134 0.0827025844255 0.15568818946} Pt37 1.0 37 1
78 {} {0.583522340313 0.832519852304 0.155806076142} Pt38 1.0 38 1
78 {} {0.333417229975 0.0821306441786 0.155862696195} Pt39 1.0 39 1
78 {} {0.833491656364 0.832723422655 0.15559555923} Pt40 1.0 40 1
78 {} {0.583471261116 0.582194893099 0.155889205548} Pt41 1.0 41 1
78 {} {0.58403796851 0.331863932661 0.155405687642} Pt42 1.0 42 1
78 {} {0.333320585199 0.58306352178 0.155561596166} Pt43 1.0 43 1
78 {} {0.833803122197 0.332247053854 0.155680704296} Pt44 1.0 44 1
78 {} {0.333123965255 0.83261708505 0.155797153981} Pt45 1.0 45 1
78 {} {0.0830410700608 0.0828697509509 0.155676790605} Pt46 1.0 46 1
78 {} {0.0827137753441 0.833124384792 0.155452216963} Pt47 1.0 47 1
78 {} {0.83338671863 0.0825624062697 0.155985230102} Pt48 1.0 48 1
78 {} {0.419003493502 0.415026273514 0.233391229668} Pt49 1.0 49 1
78 {} {0.418865261946 0.162962479914 0.234763987578} Pt50 1.0 50 1
78 {} {0.166684946798 0.414843437511 0.237159312161} Pt51 1.0 51 1
78 {} {0.667589150764 0.164848424724 0.23536480562} Pt52 1.0 52 1
78 {} {0.166971075215 0.667515366838 0.234435976388} Pt53 1.0 53 1
78 {} {0.916944730546 0.915526244761 0.235112872274} Pt54 1.0 54 1
78 {} {0.915092214209 0.667034233931 0.234860398103} Pt55 1.0 55 1
78 {} {0.667280614035 0.9151117599 0.235059170571} Pt56 1.0 56 1
78 {} {0.167342659446 0.163109201853 0.234952853792} Pt57 1.0 57 1
78 {} {0.914982228844 0.415474245072 0.235042944127} Pt58 1.0 58 1
78 {} {0.917001223541 0.165134824912 0.235166282081} Pt59 1.0 59 1
78 {} {0.667502595296 0.41516049176 0.235149218209} Pt60 1.0 60 1
78 {} {0.417435678607 0.914585537118 0.235115255242} Pt61 1.0 61 1
78 {} {0.417420262978 0.665575098094 0.23539169838} Pt62 1.0 62 1
78 {} {0.16712631902 0.915203952145 0.234997374763} Pt63 1.0 63 1
78 {} {0.666647015685 0.665432393906 0.235194609243} Pt64 1.0 64 1
1 {} {0.482486853168 0.354706534772 0.328352990215} H1 1.0 65 1
1 {} {0.401058801973 0.51307774479 0.31743716189} H2 1.0 66 1
1 {} {0.251745218754 0.435415742148 0.322788694299} H3 1.0 67 1
1 {} {0.0866023658623 0.520590918531 0.320457157306} H4 1.0 68 1
8 {} {0.395445825242 0.440820922124 0.335411183405} O1 1.0 69 1
8 {} {0.167515314543 0.428661873399 0.314527357774} O2 1.0 70 1
8 {} {0.538534747734 0.462558455437 0.404063101308} O3 1.0 71 1
8 {} {0.286139387221 0.593397198869 0.427760563657} O4 1.0 72 1
16 {} {0.406485903943 0.466427624736 0.410911809493} 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} {11.0868999394 11.0868999394 29.0524101212 90 90 60.0000001212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999394 0 0} {5.54344994939 9.60153700846 0} {0 0 29.0524101212}} {{0.0901965387499 0 0} {-0.0520749956728 0.104149991727 0} {0 0 0.0344205522305}}
@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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