#MD System 2.0

@Title neb2_max2_image04

@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 {} {0.66083617478 0.662982674104 0.000664138357701} Pt1 1.0 1 1
78 {} {0.411050360124 0.913037430193 0.000576101049876} Pt2 1.0 2 1
78 {} {0.410977034932 0.663081334071 0.000627946764414} Pt3 1.0 3 1
78 {} {0.160812296652 0.913069324391 0.000901357973685} Pt4 1.0 4 1
78 {} {0.910833189409 0.412892073807 0.000703017276481} Pt5 1.0 5 1
78 {} {0.911134394279 0.162718867879 0.00105577239288} Pt6 1.0 6 1
78 {} {0.661043018695 0.412880762201 0.00073790472062} Pt7 1.0 7 1
78 {} {0.16096686444 0.163030766697 0.000679953319442} Pt8 1.0 8 1
78 {} {0.910906816765 0.913007242529 0.00109544443426} Pt9 1.0 9 1
78 {} {0.910631167469 0.663154236956 0.000572188996027} Pt10 1.0 10 1
78 {} {0.660804920086 0.912979021596 0.000819334873012} Pt11 1.0 11 1
78 {} {0.16087488001 0.663043983988 0.000543454491498} Pt12 1.0 12 1
78 {} {0.661019790468 0.162757369992 0.000907800667544} Pt13 1.0 13 1
78 {} {0.411125077575 0.412829967158 0.000682128493272} Pt14 1.0 14 1
78 {} {0.411072259412 0.162786505093 0.00084138091006} Pt15 1.0 15 1
78 {} {0.160960949234 0.412868777215 0.000505679311162} Pt16 1.0 16 1
78 {} {0.744432936014 0.745782806279 0.0797415671314} Pt17 1.0 17 1
78 {} {0.744695261668 0.495469738827 0.079723632405} Pt18 1.0 18 1
78 {} {0.494422565815 0.74612295944 0.0796254892227} Pt19 1.0 19 1
78 {} {-0.00549400678914 0.495749549487 0.0794117354976} Pt20 1.0 20 1
78 {} {0.494561202499 -0.00423941285497 0.0799581822488} Pt21 1.0 21 1
78 {} {0.24467267653 0.245892256255 0.0797195825315} Pt22 1.0 22 1
78 {} {0.244553684432 -0.0037894590705 0.0796479995217} Pt23 1.0 23 1
78 {} {-0.00502125231821 0.245543548277 0.0799118421237} Pt24 1.0 24 1
78 {} {0.494510037639 0.495808198528 0.0795759175296} Pt25 1.0 25 1
78 {} {0.2443614918 0.745804765331 0.0796665830782} Pt26 1.0 26 1
78 {} {0.244489959664 0.495688760918 0.0793850045609} Pt27 1.0 27 1
78 {} {-0.00535987460332 0.745579825191 0.0797620305246} Pt28 1.0 28 1
78 {} {0.744913611825 0.24535774953 0.0799044869221} Pt29 1.0 29 1
78 {} {0.744475522689 -0.00430183598835 0.080072589287} Pt30 1.0 30 1
78 {} {0.494582000444 0.245670582161 0.0798556938508} Pt31 1.0 31 1
78 {} {-0.00503916162174 -0.00493708078846 0.0803675322713} Pt32 1.0 32 1
78 {} {0.328383788184 0.328259071007 0.157268320595} Pt33 1.0 33 1
78 {} {0.0778649176437 0.578314170616 0.156772854839} Pt34 1.0 34 1
78 {} {0.0778242503985 0.328279680549 0.157352370497} Pt35 1.0 35 1
78 {} {0.827906471997 0.578077025716 0.157184314504} Pt36 1.0 36 1
78 {} {0.578132609462 0.0787527627684 0.157814616026} Pt37 1.0 37 1
78 {} {0.578010881242 0.828655488435 0.157602282987} Pt38 1.0 38 1
78 {} {0.327855950019 0.0788787928832 0.157642916995} Pt39 1.0 39 1
78 {} {0.827731388064 0.829137247467 0.157527379033} Pt40 1.0 40 1
78 {} {0.578471606229 0.578331757238 0.15716711869} Pt41 1.0 41 1
78 {} {0.578999608167 0.328218419273 0.157306776756} Pt42 1.0 42 1
78 {} {0.328075425472 0.578526721213 0.156916537451} Pt43 1.0 43 1
78 {} {0.828509955185 0.327817851935 0.157608882421} Pt44 1.0 44 1
78 {} {0.32747781334 0.829801331805 0.157087244963} Pt45 1.0 45 1
78 {} {0.0779393463037 0.0784890104966 0.157799382935} Pt46 1.0 46 1
78 {} {0.0784926470479 0.827756654024 0.158095626248} Pt47 1.0 47 1
78 {} {0.828351480584 0.0783084467119 0.157970652552} Pt48 1.0 48 1
78 {} {0.412719744646 0.409864822745 0.235470098078} Pt49 1.0 49 1
78 {} {0.411752078256 0.160804030575 0.236869322755} Pt50 1.0 50 1
78 {} {0.160705116931 0.409770682647 0.235283971867} Pt51 1.0 51 1
78 {} {0.661743824478 0.161195933504 0.237062955609} Pt52 1.0 52 1
78 {} {0.161479090872 0.660682309195 0.235992279434} Pt53 1.0 53 1
78 {} {0.910917600127 0.911655064186 0.2371741466} Pt54 1.0 54 1
78 {} {0.909316293228 0.662137376433 0.235455984613} Pt55 1.0 55 1
78 {} {0.660996935921 0.911851029138 0.236944018857} Pt56 1.0 56 1
78 {} {0.161280014231 0.160761461859 0.23686303742} Pt57 1.0 57 1
78 {} {0.910715454007 0.411258016486 0.236620741389} Pt58 1.0 58 1
78 {} {0.91127600316 0.161297023558 0.237112725268} Pt59 1.0 59 1
78 {} {0.662089134907 0.411158099096 0.236712094103} Pt60 1.0 60 1
78 {} {0.411346388558 0.911734606342 0.236709669503} Pt61 1.0 61 1
78 {} {0.41198187208 0.663037317677 0.235068192754} Pt62 1.0 62 1
78 {} {0.161674468801 0.911693753923 0.236890812037} Pt63 1.0 63 1
78 {} {0.66128771016 0.661607075945 0.236624078425} Pt64 1.0 64 1
1 {} {0.566649933957 0.375928441536 0.32930398633} H1 1.0 65 1
1 {} {0.465018854038 0.557762234469 0.304243712672} H2 1.0 66 1
1 {} {0.244486229563 0.509075937014 0.330757028593} H3 1.0 67 1
1 {} {0.101638866034 0.644942881692 0.330132827653} H4 1.0 68 1
8 {} {0.416545677884 0.54550552346 0.329458313995} O1 1.0 69 1
8 {} {0.151308518271 0.551773248942 0.317055113592} O2 1.0 70 1
8 {} {0.596541506288 0.340486455014 0.370009739335} O3 1.0 71 1
8 {} {0.347489696245 0.458714165711 0.395820181208} O4 1.0 72 1
16 {} {0.466369133834 0.477694218262 0.388785618241} 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} {11.0868988788 11.0868988788 29.0524122425 90 90 60.0000022425} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988788 0 0} {5.54344906361 9.60153629519 0} {0 0 29.0524122425}} {{0.0901965473783 0 0} {-0.052074996202 0.104149999464 0} {0 0 0.0344205497173}}
@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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