#MD System 2.0

@Title neb1_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 {} {0.66073153781 0.663014171029 0.000711588337002} Pt1 1.0 1 1
78 {} {0.410965146526 0.913064060374 0.000577693991976} Pt2 1.0 2 1
78 {} {0.410915969766 0.663109373915 0.000763317526569} Pt3 1.0 3 1
78 {} {0.160745505638 0.913077407591 0.00100572968807} Pt4 1.0 4 1
78 {} {0.91067911717 0.412901955437 0.000734775848051} Pt5 1.0 5 1
78 {} {0.911053183329 0.162709593078 0.00108004894563} Pt6 1.0 6 1
78 {} {0.660971484734 0.412917185378 0.000843392554568} Pt7 1.0 7 1
78 {} {0.160912320255 0.162966226632 0.000672119118744} Pt8 1.0 8 1
78 {} {0.910803294712 0.913029436041 0.00116712933447} Pt9 1.0 9 1
78 {} {0.910505232554 0.663199159441 0.000612452707454} Pt10 1.0 10 1
78 {} {0.660685913852 0.913002797247 0.000819948219543} Pt11 1.0 11 1
78 {} {0.160775848613 0.663086353616 0.000643134649556} Pt12 1.0 12 1
78 {} {0.66095294722 0.162748374886 0.000948888350026} Pt13 1.0 13 1
78 {} {0.41109487319 0.41282597397 0.000764791962713} Pt14 1.0 14 1
78 {} {0.411003835002 0.162796581658 0.000868307405623} Pt15 1.0 15 1
78 {} {0.160884248365 0.412854907268 0.000552645128197} Pt16 1.0 16 1
78 {} {0.744317103806 0.745789881817 0.079786888783} Pt17 1.0 17 1
78 {} {0.744611215994 0.495429046323 0.0798334927125} Pt18 1.0 18 1
78 {} {0.494359586595 0.746122319263 0.0797106079075} Pt19 1.0 19 1
78 {} {-0.00566005607125 0.495712264259 0.0793970792865} Pt20 1.0 20 1
78 {} {0.494503870391 -0.0043018479238 0.0799924232426} Pt21 1.0 21 1
78 {} {0.244622920425 0.245759192963 0.0797294189029} Pt22 1.0 22 1
78 {} {0.244557403132 -0.00385314792211 0.0797058880064} Pt23 1.0 23 1
78 {} {-0.0050763169454 0.245311630015 0.0799028553662} Pt24 1.0 24 1
78 {} {0.494521525993 0.49574387772 0.0796884409342} Pt25 1.0 25 1
78 {} {0.244254106315 0.745759823138 0.0797781145113} Pt26 1.0 26 1
78 {} {0.244462118275 0.495562179629 0.0794531993036} Pt27 1.0 27 1
78 {} {-0.00542122574779 0.74552748944 0.07984996861} Pt28 1.0 28 1
78 {} {0.744950920366 0.245185472697 0.079959506284} Pt29 1.0 29 1
78 {} {0.744373546604 -0.00435274613618 0.080123186147} Pt30 1.0 30 1
78 {} {0.494571067359 0.245580096823 0.0799277309221} Pt31 1.0 31 1
78 {} {-0.00505543876844 -0.0051089352492 0.0804726267809} Pt32 1.0 32 1
78 {} {0.328409886443 0.328061841753 0.157334333214} Pt33 1.0 33 1
78 {} {0.0778298375955 0.578078343237 0.156772064458} Pt34 1.0 34 1
78 {} {0.0776536245044 0.328063205152 0.157266021251} Pt35 1.0 35 1
78 {} {0.827837393282 0.577943935698 0.157244057919} Pt36 1.0 36 1
78 {} {0.578130568315 0.0786094011886 0.157875292153} Pt37 1.0 37 1
78 {} {0.577947236929 0.828514591202 0.157691575141} Pt38 1.0 38 1
78 {} {0.327780191458 0.0788140216293 0.157682528527} Pt39 1.0 39 1
78 {} {0.82768454932 0.829054335078 0.157584267622} Pt40 1.0 40 1
78 {} {0.57852281588 0.578180365842 0.157273398451} Pt41 1.0 41 1
78 {} {0.579203980857 0.32801846475 0.15740072611} Pt42 1.0 42 1
78 {} {0.328003934289 0.578393331826 0.157012899474} Pt43 1.0 43 1
78 {} {0.828543473493 0.327528469095 0.157714621736} Pt44 1.0 44 1
78 {} {0.327354023069 0.829793540696 0.157187043345} Pt45 1.0 45 1
78 {} {0.0778913289277 0.078279447321 0.157895104622} Pt46 1.0 46 1
78 {} {0.0785581723026 0.827442032662 0.15830629392} Pt47 1.0 47 1
78 {} {0.828431418253 0.0780715602481 0.158069384465} Pt48 1.0 48 1
78 {} {0.413013890213 0.409598856367 0.23570879032} Pt49 1.0 49 1
78 {} {0.411689855321 0.160496878035 0.236941162549} Pt50 1.0 50 1
78 {} {0.160494489521 0.409305877939 0.235202330428} Pt51 1.0 51 1
78 {} {0.661807567194 0.160863321309 0.237183755421} Pt52 1.0 52 1
78 {} {0.161622325714 0.6601289816 0.236324196957} Pt53 1.0 53 1
78 {} {0.910881975558 0.911419933141 0.237304538972} Pt54 1.0 54 1
78 {} {0.909341743704 0.661863888562 0.235467051946} Pt55 1.0 55 1
78 {} {0.661059943323 0.9115501558 0.2370386743} Pt56 1.0 56 1
78 {} {0.161176926375 0.160547346668 0.236934585847} Pt57 1.0 57 1
78 {} {0.910709662621 0.411024251791 0.236709645796} Pt58 1.0 58 1
78 {} {0.911324624598 0.161010998167 0.237295062566} Pt59 1.0 59 1
78 {} {0.662036105275 0.41099488725 0.236975434131} Pt60 1.0 60 1
78 {} {0.411315488784 0.911634480668 0.236836902867} Pt61 1.0 61 1
78 {} {0.412142667441 0.662274495989 0.235524597485} Pt62 1.0 62 1
78 {} {0.161589583286 0.911660674142 0.237078341583} Pt63 1.0 63 1
78 {} {0.661314142828 0.661533893909 0.236771259932} Pt64 1.0 64 1
1 {} {0.577403031817 0.361847876704 0.331275231743} H1 1.0 65 1
1 {} {0.460982302568 0.550969506284 0.304130547192} H2 1.0 66 1
1 {} {0.243728803154 0.50801265682 0.330963934935} H3 1.0 67 1
1 {} {0.103430082898 0.646467345293 0.330373255117} H4 1.0 68 1
8 {} {0.418501656545 0.562765539788 0.336036039714} O1 1.0 69 1
8 {} {0.151794290224 0.554915664517 0.316217844894} O2 1.0 70 1
8 {} {0.604727750414 0.341249365108 0.363262464426} O3 1.0 71 1
8 {} {0.337221238685 0.465521715575 0.392251160121} O4 1.0 72 1
16 {} {0.46049874772 0.478643795615 0.385587582464} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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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