iterations/neb0_image03_iter44.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 {} {0.660829960471 0.663035176987 0.000903940688777} Pt1 1.0 1 1
78 {} {0.411045301855 0.912987631451 0.00069539901639} Pt2 1.0 2 1
78 {} {0.411079992023 0.663121947879 0.000994982352326} Pt3 1.0 3 1
78 {} {0.160955168784 0.913012840849 0.000987029073845} Pt4 1.0 4 1
78 {} {0.910958446296 0.412962106525 0.00101280117469} Pt5 1.0 5 1
78 {} {0.911191838807 0.162845551402 0.00118665044166} Pt6 1.0 6 1
78 {} {0.661006148574 0.413035220697 0.000981580482553} Pt7 1.0 7 1
78 {} {0.161042416783 0.163105971309 0.000916994357696} Pt8 1.0 8 1
78 {} {0.910984572731 0.913033957846 0.00117015364278} Pt9 1.0 9 1
78 {} {0.910747211712 0.663086311897 0.000873270593363} Pt10 1.0 10 1
78 {} {0.660880856506 0.913002035917 0.000909347198788} Pt11 1.0 11 1
78 {} {0.161064122602 0.663039113902 0.000932969452798} Pt12 1.0 12 1
78 {} {0.661029106332 0.162898159998 0.0010558825003} Pt13 1.0 13 1
78 {} {0.411203804253 0.412873983644 0.00102880446827} Pt14 1.0 14 1
78 {} {0.410991972435 0.16285152152 0.000997542742107} Pt15 1.0 15 1
78 {} {0.161036475732 0.41284209643 0.000913274508667} Pt16 1.0 16 1
78 {} {0.744371713547 0.745992741438 0.0798632728634} Pt17 1.0 17 1
78 {} {0.744469489062 0.49583945855 0.0799590746971} Pt18 1.0 18 1
78 {} {0.494607726415 0.746071146647 0.0799391869881} Pt19 1.0 19 1
78 {} {-0.00547548145842 0.495895699989 0.079794245529} Pt20 1.0 20 1
78 {} {0.494589603706 -0.00404066497334 0.0799582777072} Pt21 1.0 21 1
78 {} {0.244848345483 0.246110559802 0.080078002397} Pt22 1.0 22 1
78 {} {0.244684647551 -0.00384150593149 0.0797302368293} Pt23 1.0 23 1
78 {} {-0.00515629454772 0.246060027985 0.080124144187} Pt24 1.0 24 1
78 {} {0.494734274924 0.495762312308 0.0799786860482} Pt25 1.0 25 1
78 {} {0.244593060107 0.745841891723 0.0799007852589} Pt26 1.0 26 1
78 {} {0.244623034254 0.495780251702 0.0797022959676} Pt27 1.0 27 1
78 {} {-0.00544007049697 0.745810736818 0.0798601155052} Pt28 1.0 28 1
78 {} {0.744587382954 0.245921399814 0.0800767905728} Pt29 1.0 29 1
78 {} {0.744325585159 -0.00384903645287 0.0800954981661} Pt30 1.0 30 1
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78 {} {0.328397158298 0.328463837261 0.15748780139} Pt33 1.0 33 1
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78 {} {0.578130882841 0.828779646995 0.157666869441} Pt38 1.0 38 1
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78 {} {0.910989675993 0.912084206412 0.237131355018} Pt54 1.0 54 1
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78 {} {0.661577361576 0.66148513099 0.23704083533} Pt64 1.0 64 1
1 {} {0.540135231935 0.405316338392 0.33176884057} H1 1.0 65 1
1 {} {0.457264311882 0.5727241634 0.304851949076} H2 1.0 66 1
1 {} {0.251579616738 0.497425559948 0.326864274172} H3 1.0 67 1
1 {} {0.109207030252 0.637085710793 0.325378289582} H4 1.0 68 1
8 {} {0.443667665989 0.496330068804 0.31885413325} O1 1.0 69 1
8 {} {0.155652562834 0.5384785784 0.316678332461} O2 1.0 70 1
8 {} {0.589431113592 0.346297886828 0.374045993673} O3 1.0 71 1
8 {} {0.343090722922 0.465879922949 0.399761860934} O4 1.0 72 1
16 {} {0.461138965452 0.486100362932 0.388887548346} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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