#MD System 2.0

@Title neb2_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 {} {0.66086137919 0.662957575492 0.000636321120175} Pt1 1.0 1 1
78 {} {0.411056396304 0.913035386327 0.00055820818948} Pt2 1.0 2 1
78 {} {0.410997450142 0.66307398863 0.000598941551462} Pt3 1.0 3 1
78 {} {0.160850192201 0.913051438013 0.000886539305031} Pt4 1.0 4 1
78 {} {0.910845949791 0.4128910928 0.000686347347786} Pt5 1.0 5 1
78 {} {0.91113949789 0.162727219478 0.00104349509257} Pt6 1.0 6 1
78 {} {0.661062214661 0.412876441165 0.000714505954048} Pt7 1.0 7 1
78 {} {0.161012302866 0.163000194685 0.000657125602119} Pt8 1.0 8 1
78 {} {0.910939945447 0.913002122833 0.00108575831016} Pt9 1.0 9 1
78 {} {0.910671063556 0.663139413323 0.000560941296005} Pt10 1.0 10 1
78 {} {0.660833294157 0.912972923268 0.000813006570715} Pt11 1.0 11 1
78 {} {0.160905870685 0.663048267014 0.000523062762797} Pt12 1.0 12 1
78 {} {0.661045081525 0.162759676974 0.00089032126804} Pt13 1.0 13 1
78 {} {0.411152577193 0.412826489401 0.000647267430546} Pt14 1.0 14 1
78 {} {0.41108237808 0.162768668524 0.00079994126054} Pt15 1.0 15 1
78 {} {0.160980592155 0.412862984788 0.000469672342652} Pt16 1.0 16 1
78 {} {0.744449518566 0.745781644463 0.0797129037147} Pt17 1.0 17 1
78 {} {0.74466814212 0.495485649703 0.0797126711999} Pt18 1.0 18 1
78 {} {0.494442564757 0.746118721862 0.079584843485} Pt19 1.0 19 1
78 {} {-0.00547059512071 0.4957501182 0.0793859643676} Pt20 1.0 20 1
78 {} {0.494548212005 -0.00421821249949 0.0799285626523} Pt21 1.0 21 1
78 {} {0.244662626542 0.245871514429 0.0796814889079} Pt22 1.0 22 1
78 {} {0.24455478725 -0.00381256514906 0.0796375421647} Pt23 1.0 23 1
78 {} {-0.00502325127369 0.245517431623 0.0798705754238} Pt24 1.0 24 1
78 {} {0.494485241908 0.495813733168 0.0795498980022} Pt25 1.0 25 1
78 {} {0.244376733849 0.74577596531 0.0796495949033} Pt26 1.0 26 1
78 {} {0.24447382147 0.495698103135 0.0793421265665} Pt27 1.0 27 1
78 {} {-0.00533694133974 0.745583127116 0.0797525417289} Pt28 1.0 28 1
78 {} {0.744890406672 0.24539024741 0.0798964873065} Pt29 1.0 29 1
78 {} {0.744490338832 -0.00429442884798 0.0800534538733} Pt30 1.0 30 1
78 {} {0.49458349095 0.245659165677 0.0798012693836} Pt31 1.0 31 1
78 {} {-0.00502405890779 -0.00494383453282 0.0803438380764} Pt32 1.0 32 1
78 {} {0.328352227042 0.328203188554 0.15718254701} Pt33 1.0 33 1
78 {} {0.0778423180721 0.578302951823 0.156756347578} Pt34 1.0 34 1
78 {} {0.0777562474855 0.328265115385 0.157294335279} Pt35 1.0 35 1
78 {} {0.827877938276 0.578101869208 0.157150620808} Pt36 1.0 36 1
78 {} {0.578150773581 0.0787604307153 0.157772061004} Pt37 1.0 37 1
78 {} {0.578040902787 0.828622680608 0.157562892588} Pt38 1.0 38 1
78 {} {0.327857732379 0.0788595922031 0.157598670204} Pt39 1.0 39 1
78 {} {0.827727007247 0.829145334114 0.15750303585} Pt40 1.0 40 1
78 {} {0.578493074419 0.578274921422 0.157141437199} Pt41 1.0 41 1
78 {} {0.579013570124 0.32822797272 0.157289408358} Pt42 1.0 42 1
78 {} {0.327982827182 0.57851084906 0.156888168192} Pt43 1.0 43 1
78 {} {0.828409640753 0.327875406268 0.157603692041} Pt44 1.0 44 1
78 {} {0.327490705143 0.829786177189 0.157040692511} Pt45 1.0 45 1
78 {} {0.0779037786614 0.078482349328 0.157761146177} Pt46 1.0 46 1
78 {} {0.0784925713116 0.827726265013 0.158089500919} Pt47 1.0 47 1
78 {} {0.828342515287 0.0783200642694 0.157936093851} Pt48 1.0 48 1
78 {} {0.412757208019 0.409777807294 0.235422961508} Pt49 1.0 49 1
78 {} {0.411768256224 0.160717803497 0.236814849852} Pt50 1.0 50 1
78 {} {0.160723765815 0.409713439374 0.235244300586} Pt51 1.0 51 1
78 {} {0.661754517809 0.161195245613 0.237050141373} Pt52 1.0 52 1
78 {} {0.161476389557 0.660549370115 0.236073250651} Pt53 1.0 53 1
78 {} {0.910881187728 0.911659781911 0.237134080696} Pt54 1.0 54 1
78 {} {0.909278969466 0.662087973567 0.235428324924} Pt55 1.0 55 1
78 {} {0.660987144901 0.911832890845 0.236899507149} Pt56 1.0 56 1
78 {} {0.161273153722 0.160728602739 0.236801115076} Pt57 1.0 57 1
78 {} {0.910698879975 0.411244864736 0.236574442554} Pt58 1.0 58 1
78 {} {0.911247649396 0.161340091262 0.237052492625} Pt59 1.0 59 1
78 {} {0.661767090237 0.411290673798 0.236918529567} Pt60 1.0 60 1
78 {} {0.411349538888 0.91179708935 0.236670146131} Pt61 1.0 61 1
78 {} {0.412150503392 0.662713753933 0.235208648457} Pt62 1.0 62 1
78 {} {0.161611981235 0.911694601641 0.236851694341} Pt63 1.0 63 1
78 {} {0.661306717262 0.661586535276 0.236612791579} Pt64 1.0 64 1
1 {} {0.573648989354 0.365067147182 0.332984151388} H1 1.0 65 1
1 {} {0.468085695669 0.559081371881 0.305941088086} H2 1.0 66 1
1 {} {0.244350668593 0.510181833148 0.330846867203} H3 1.0 67 1
1 {} {0.100265900438 0.645554483617 0.330583712047} H4 1.0 68 1
8 {} {0.411669707461 0.547044888033 0.331017148456} O1 1.0 69 1
8 {} {0.150698322729 0.552695333614 0.3172092665} O2 1.0 70 1
8 {} {0.596428140388 0.34201129764 0.365824807652} O3 1.0 71 1
8 {} {0.349749221662 0.457041678038 0.397255719723} O4 1.0 72 1
16 {} {0.461293475607 0.484075454573 0.385315497579} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}}
@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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