iterations/neb0_image03_iter25.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 {} {0.660982228598 0.663082121019 0.000918572305415} Pt1 1.0 1 1
78 {} {0.41109441351 0.912961216356 0.000754707515588} Pt2 1.0 2 1
78 {} {0.411146350783 0.663032077923 0.00102527135721} Pt3 1.0 3 1
78 {} {0.161086446339 0.913065624419 0.000917646959719} Pt4 1.0 4 1
78 {} {0.911181390194 0.41286578279 0.00101217823964} Pt5 1.0 5 1
78 {} {0.911155436686 0.162953794625 0.00099552346852} Pt6 1.0 6 1
78 {} {0.661121391884 0.413013951267 0.00090372610486} Pt7 1.0 7 1
78 {} {0.16097871666 0.163084027041 0.000905969064395} Pt8 1.0 8 1
78 {} {0.911104710638 0.913038068143 0.00109797043057} Pt9 1.0 9 1
78 {} {0.910973898877 0.663020290108 0.000969692738149} Pt10 1.0 10 1
78 {} {0.661009155844 0.912973894256 0.000937001203088} Pt11 1.0 11 1
78 {} {0.161125067596 0.662981377714 0.00101868179942} Pt12 1.0 12 1
78 {} {0.661161315148 0.162887317549 0.000960447591752} Pt13 1.0 13 1
78 {} {0.411139419638 0.412965526662 0.00104685147102} Pt14 1.0 14 1
78 {} {0.411088259251 0.1629624492 0.00101315606378} Pt15 1.0 15 1
78 {} {0.161103705182 0.412921354974 0.000982385485443} Pt16 1.0 16 1
78 {} {0.744479073936 0.746024811132 0.0800028479789} Pt17 1.0 17 1
78 {} {0.744557542596 0.49607470714 0.0800151422053} Pt18 1.0 18 1
78 {} {0.494463739326 0.746251981214 0.0801138636198} Pt19 1.0 19 1
78 {} {-0.00514591155126 0.496040655078 0.0801214208745} Pt20 1.0 20 1
78 {} {0.494429179954 -0.00393602430487 0.0800218704953} Pt21 1.0 21 1
78 {} {0.244596642545 0.24642550329 0.0801926872019} Pt22 1.0 22 1
78 {} {0.244624276756 -0.00371812344092 0.0798316564418} Pt23 1.0 23 1
78 {} {-0.00498817784207 0.246450262182 0.0802688711453} Pt24 1.0 24 1
78 {} {0.494189059939 0.49632233654 0.0801339428118} Pt25 1.0 25 1
78 {} {0.244595417415 0.745875425157 0.0801633263907} Pt26 1.0 26 1
78 {} {0.244460194357 0.496077696286 0.0801863456826} Pt27 1.0 27 1
78 {} {-0.00514322259421 0.745629435349 0.0801228685668} Pt28 1.0 28 1
78 {} {0.744619360803 0.24613403275 0.0800419927142} Pt29 1.0 29 1
78 {} {0.744456012155 -0.00386648250518 0.0801202489215} Pt30 1.0 30 1
78 {} {0.494065217662 0.246279712018 0.0801421445781} Pt31 1.0 31 1
78 {} {-0.00504578817871 -0.00449157690438 0.0802657051443} Pt32 1.0 32 1
78 {} {0.328397996803 0.329103304911 0.157988371892} Pt33 1.0 33 1
78 {} {0.0779587242495 0.578954012767 0.15744338702} Pt34 1.0 34 1
78 {} {0.0786088225703 0.328963251082 0.158098079841} Pt35 1.0 35 1
78 {} {0.827821579987 0.578556382292 0.15753296619} Pt36 1.0 36 1
78 {} {0.578408127462 0.07927439724 0.157858974535} Pt37 1.0 37 1
78 {} {0.578124935646 0.828821653018 0.157661383896} Pt38 1.0 38 1
78 {} {0.328262372981 0.0787165843265 0.157621797291} Pt39 1.0 39 1
78 {} {0.827873031938 0.829442042815 0.157534013942} Pt40 1.0 40 1
78 {} {0.578365133517 0.578211423851 0.157937665462} Pt41 1.0 41 1
78 {} {0.578731232733 0.328579917226 0.157792271802} Pt42 1.0 42 1
78 {} {0.328810474274 0.578465940217 0.157803399466} Pt43 1.0 43 1
78 {} {0.827965720168 0.328859262388 0.157838658843} Pt44 1.0 44 1
78 {} {0.327996968268 0.829128259403 0.157581657326} Pt45 1.0 45 1
78 {} {0.0778131390805 0.0790517904158 0.157609087331} Pt46 1.0 46 1
78 {} {0.0783876907821 0.828589817693 0.157962059022} Pt47 1.0 47 1
78 {} {0.827742101548 0.079255830904 0.157891131002} Pt48 1.0 48 1
78 {} {0.414186881595 0.40937650525 0.236380730106} Pt49 1.0 49 1
78 {} {0.412214984737 0.160479836009 0.236566116135} Pt50 1.0 50 1
78 {} {0.160588260422 0.411235049824 0.236117048084} Pt51 1.0 51 1
78 {} {0.662038069498 0.161670444687 0.237881974756} Pt52 1.0 52 1
78 {} {0.161929226631 0.662816214594 0.235422015828} Pt53 1.0 53 1
78 {} {0.910856732207 0.912331697117 0.236742886475} Pt54 1.0 54 1
78 {} {0.909159237706 0.662808316589 0.235564476378} Pt55 1.0 55 1
78 {} {0.661348531376 0.911881138513 0.236569038105} Pt56 1.0 56 1
78 {} {0.16193699519 0.160579011553 0.236597836742} Pt57 1.0 57 1
78 {} {0.91087504773 0.411382443136 0.236646016638} Pt58 1.0 58 1
78 {} {0.911809297612 0.161376919907 0.236625499429} Pt59 1.0 59 1
78 {} {0.662372279045 0.410635570704 0.237829892143} Pt60 1.0 60 1
78 {} {0.411985262187 0.911099245079 0.236632550142} Pt61 1.0 61 1
78 {} {0.41266635934 0.662549962334 0.236730377001} Pt62 1.0 62 1
78 {} {0.162185334841 0.91196669262 0.236652476901} Pt63 1.0 63 1
78 {} {0.661505291964 0.661199667905 0.236697572429} Pt64 1.0 64 1
1 {} {0.559816699662 0.3737085798 0.324706344441} H1 1.0 65 1
1 {} {0.451439403382 0.574776743817 0.309076048558} H2 1.0 66 1
1 {} {0.253504996473 0.494990098859 0.325680338795} H3 1.0 67 1
1 {} {0.113498495562 0.633628611291 0.323987106238} H4 1.0 68 1
8 {} {0.433870765568 0.500427649866 0.321969739205} O1 1.0 69 1
8 {} {0.156969256394 0.537017372847 0.314677265445} O2 1.0 70 1
8 {} {0.588353758431 0.359310662979 0.374428188989} O3 1.0 71 1
8 {} {0.333205802037 0.477044226274 0.395795972134} O4 1.0 72 1
16 {} {0.455914653227 0.494669666646 0.388444240628} 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
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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