#MD System 2.0

@Title neb1_max2_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 {} {0.660970633974 0.663064304317 0.000590660241897} Pt1 1.0 1 1
78 {} {0.41113552841 0.913023163711 0.000469298896842} Pt2 1.0 2 1
78 {} {0.411058717863 0.663109280653 0.000434330869402} Pt3 1.0 3 1
78 {} {0.160861863514 0.913135482657 0.000659535185206} Pt4 1.0 4 1
78 {} {0.911074585526 0.412863887738 0.000622345150681} Pt5 1.0 5 1
78 {} {0.911312764597 0.162699379556 0.000940239747415} Pt6 1.0 6 1
78 {} {0.66122459925 0.41283339696 0.000579837916483} Pt7 1.0 7 1
78 {} {0.161156751391 0.163157914587 0.000782889630575} Pt8 1.0 8 1
78 {} {0.910963743361 0.913020822527 0.000827667920274} Pt9 1.0 9 1
78 {} {0.910693478716 0.663152358843 0.000487270125053} Pt10 1.0 10 1
78 {} {0.661011091582 0.912859511308 0.000718592265363} Pt11 1.0 11 1
78 {} {0.160866670407 0.663087221578 0.000368235566147} Pt12 1.0 12 1
78 {} {0.661197945981 0.162623097061 0.000816101109326} Pt13 1.0 13 1
78 {} {0.411212139149 0.412767473822 0.000491956817905} Pt14 1.0 14 1
78 {} {0.411145272432 0.162811818877 0.000941228314397} Pt15 1.0 15 1
78 {} {0.161085380711 0.412829979118 0.000581455543818} Pt16 1.0 16 1
78 {} {0.744594582853 0.745915237035 0.079747796249} Pt17 1.0 17 1
78 {} {0.745003747904 0.495712922952 0.0795235088986} Pt18 1.0 18 1
78 {} {0.494640712124 0.746311410054 0.0794757472447} Pt19 1.0 19 1
78 {} {-0.00526535771871 0.49594028651 0.0794997703206} Pt20 1.0 20 1
78 {} {0.494753114017 -0.00407726115055 0.079911363762} Pt21 1.0 21 1
78 {} {0.245098580639 0.246509454096 0.0801226626295} Pt22 1.0 22 1
78 {} {0.244636510673 -0.00330835192854 0.0795331216921} Pt23 1.0 23 1
78 {} {-0.004683573009 0.246038782845 0.0799393144624} Pt24 1.0 24 1
78 {} {0.494789072123 0.495875745859 0.0792631006567} Pt25 1.0 25 1
78 {} {0.244504405722 0.74607777811 0.0792915580062} Pt26 1.0 26 1
78 {} {0.244751061499 0.495859141795 0.0793273312108} Pt27 1.0 27 1
78 {} {-0.00542913736595 0.74580965198 0.0795202697134} Pt28 1.0 28 1
78 {} {0.744920500181 0.245656813328 0.0797310205114} Pt29 1.0 29 1
78 {} {0.744516437638 -0.00408505205488 0.0799644276335} Pt30 1.0 30 1
78 {} {0.494641511194 0.246049826917 0.0798655754972} Pt31 1.0 31 1
78 {} {-0.00517600900292 -0.00420613320956 0.0800567747298} Pt32 1.0 32 1
78 {} {0.328757857462 0.329353026458 0.157897346966} Pt33 1.0 33 1
78 {} {0.0779490943967 0.578835742926 0.156751226213} Pt34 1.0 34 1
78 {} {0.0786437751556 0.329001368471 0.157790659632} Pt35 1.0 35 1
78 {} {0.828169176552 0.57850493733 0.157219870277} Pt36 1.0 36 1
78 {} {0.578067692978 0.0791053130197 0.157837368169} Pt37 1.0 37 1
78 {} {0.578012349937 0.829286520264 0.157548251906} Pt38 1.0 38 1
78 {} {0.327992475251 0.0795332280979 0.157731564186} Pt39 1.0 39 1
78 {} {0.827899018028 0.829593855835 0.157413016172} Pt40 1.0 40 1
78 {} {0.578852896361 0.578947355354 0.156758748564} Pt41 1.0 41 1
78 {} {0.578808128358 0.328652013409 0.157035850626} Pt42 1.0 42 1
78 {} {0.32856500326 0.579178609336 0.156379702903} Pt43 1.0 43 1
78 {} {0.829449873772 0.327908979866 0.157220770711} Pt44 1.0 44 1
78 {} {0.327083512873 0.831055608728 0.156646550101} Pt45 1.0 45 1
78 {} {0.0781346811182 0.0793913765782 0.15774932511} Pt46 1.0 46 1
78 {} {0.0779548814483 0.829485806637 0.157272020272} Pt47 1.0 47 1
78 {} {0.828291720447 0.0790342039266 0.157787587796} Pt48 1.0 48 1
78 {} {0.411605155127 0.412031098527 0.235462929994} Pt49 1.0 49 1
78 {} {0.411698090168 0.161242603691 0.237080931769} Pt50 1.0 50 1
78 {} {0.159706861577 0.412756177811 0.236292836533} Pt51 1.0 51 1
78 {} {0.662014092561 0.161759226019 0.236801215438} Pt52 1.0 52 1
78 {} {0.16082647719 0.664001123227 0.23458101685} Pt53 1.0 53 1
78 {} {0.911135068901 0.912449347027 0.236983212811} Pt54 1.0 54 1
78 {} {0.909709862571 0.663216823385 0.235611875141} Pt55 1.0 55 1
78 {} {0.661253864393 0.912487038507 0.236950233669} Pt56 1.0 56 1
78 {} {0.161406848714 0.161798098734 0.237037341751} Pt57 1.0 57 1
78 {} {0.911132936489 0.412137413884 0.236630066549} Pt58 1.0 58 1
78 {} {0.911658125575 0.161895171854 0.237020369175} Pt59 1.0 59 1
78 {} {0.663961527715 0.41186184749 0.235281330602} Pt60 1.0 60 1
78 {} {0.411362000049 0.912852917288 0.236672444266} Pt61 1.0 61 1
78 {} {0.411898907424 0.666041735812 0.234104117205} Pt62 1.0 62 1
78 {} {0.161537332209 0.912816282784 0.236670348851} Pt63 1.0 63 1
78 {} {0.661565367486 0.662545766803 0.236540941066} Pt64 1.0 64 1
1 {} {0.537093766666 0.410549691921 0.319386650761} H1 1.0 65 1
1 {} {0.452897493408 0.56097567114 0.301713277835} H2 1.0 66 1
1 {} {0.250696478501 0.505281605208 0.327091808198} H3 1.0 67 1
1 {} {0.104028706418 0.635592151439 0.32597149634} H4 1.0 68 1
8 {} {0.437336667376 0.483080627343 0.313814388155} O1 1.0 69 1
8 {} {0.151568396946 0.53388198041 0.321912348456} O2 1.0 70 1
8 {} {0.595838020715 0.380247454459 0.384707377961} O3 1.0 71 1
8 {} {0.339376049924 0.509942562987 0.39746135843} O4 1.0 72 1
16 {} {0.478956547887 0.404887735307 0.411876633955} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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