iterations/neb0_image03_iter12.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.661292874675 0.663080021869 0.00126115509789} Pt1 1.0 1 1
78 {} {0.411275910209 0.913047725747 0.00118372481024} Pt2 1.0 2 1
78 {} {0.411310094307 0.663007801113 0.00130653382865} Pt3 1.0 3 1
78 {} {0.161214303702 0.913107456791 0.00128010381219} Pt4 1.0 4 1
78 {} {0.911323342774 0.412989841087 0.00129572823985} Pt5 1.0 5 1
78 {} {0.911268126559 0.163015611365 0.00129934114187} Pt6 1.0 6 1
78 {} {0.661329926402 0.413025245285 0.00127946161674} Pt7 1.0 7 1
78 {} {0.161193232531 0.163066072398 0.00126217292468} Pt8 1.0 8 1
78 {} {0.911314058132 0.913042433023 0.00139312108605} Pt9 1.0 9 1
78 {} {0.911335389662 0.663091663898 0.00135377570926} Pt10 1.0 10 1
78 {} {0.661324641733 0.913047896105 0.00129610007844} Pt11 1.0 11 1
78 {} {0.16115467701 0.663108406669 0.00136999600339} Pt12 1.0 12 1
78 {} {0.661371433774 0.162958254839 0.00130166928023} Pt13 1.0 13 1
78 {} {0.411298023301 0.413039775567 0.00130999944189} Pt14 1.0 14 1
78 {} {0.411336473684 0.163085775809 0.00130571736441} Pt15 1.0 15 1
78 {} {0.161238095171 0.413101629651 0.00131155403935} Pt16 1.0 16 1
78 {} {0.744819869264 0.746210844865 0.0798961897141} Pt17 1.0 17 1
78 {} {0.744704649992 0.496318483762 0.0798764241932} Pt18 1.0 18 1
78 {} {0.49466190988 0.746289473578 0.0799361245522} Pt19 1.0 19 1
78 {} {-0.00515559631431 0.496404448473 0.0799902697741} Pt20 1.0 20 1
78 {} {0.494613717968 -0.00367392696481 0.0798824074889} Pt21 1.0 21 1
78 {} {0.244546884298 0.246602859136 0.0799819933644} Pt22 1.0 22 1
78 {} {0.244641787526 -0.00362502113935 0.0798445486564} Pt23 1.0 23 1
78 {} {-0.00522842079456 0.246540743555 0.0800189032073} Pt24 1.0 24 1
78 {} {0.494491933396 0.496357416156 0.0799356962721} Pt25 1.0 25 1
78 {} {0.244566909584 0.746187504211 0.0799285299422} Pt26 1.0 26 1
78 {} {0.244457007311 0.496407801772 0.0800355648215} Pt27 1.0 27 1
78 {} {-0.00519979507364 0.74601047917 0.0799249983823} Pt28 1.0 28 1
78 {} {0.744628654381 0.246361904897 0.0798836864107} Pt29 1.0 29 1
78 {} {0.744737156459 -0.00377214636821 0.0798929997844} Pt30 1.0 30 1
78 {} {0.494428074676 0.246481910903 0.0799751091864} Pt31 1.0 31 1
78 {} {-0.00521132115087 -0.00395299920049 0.0799334498783} Pt32 1.0 32 1
78 {} {0.328117592933 0.329287906479 0.15770604652} Pt33 1.0 33 1
78 {} {0.0784806222403 0.578957646482 0.157603788611} Pt34 1.0 34 1
78 {} {0.0787907026939 0.329364985054 0.157710132167} Pt35 1.0 35 1
78 {} {0.828249328642 0.578762044897 0.157194396225} Pt36 1.0 36 1
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78 {} {0.57833739726 0.828910942641 0.157306290473} Pt38 1.0 38 1
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78 {} {0.911030389792 0.912479580058 0.236486617929} Pt54 1.0 54 1
78 {} {0.909573289393 0.662644834022 0.236002583004} Pt55 1.0 55 1
78 {} {0.661699328969 0.911573622222 0.236540138993} Pt56 1.0 56 1
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78 {} {0.661824144476 0.661529631064 0.236681222637} Pt64 1.0 64 1
1 {} {0.564741965239 0.348339122351 0.319651290505} H1 1.0 65 1
1 {} {0.442249184416 0.57081724724 0.30787709156} H2 1.0 66 1
1 {} {0.254009711772 0.493706400379 0.324835027011} H3 1.0 67 1
1 {} {0.118198613299 0.62843749403 0.32345742451} H4 1.0 68 1
8 {} {0.42646216381 0.509785229793 0.334885361749} O1 1.0 69 1
8 {} {0.15641285601 0.532446725903 0.314233089361} O2 1.0 70 1
8 {} {0.6218709636 0.373597996262 0.376597755523} O3 1.0 71 1
8 {} {0.295785219704 0.519910057819 0.388855246847} O4 1.0 72 1
16 {} {0.455874498456 0.461506577269 0.391803519727} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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