iterations/neb0_image03_iter26.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 {} {0.660988446442 0.66308057932 0.000927886037407} Pt1 1.0 1 1
78 {} {0.411097080369 0.912962452527 0.000766928460523} Pt2 1.0 2 1
78 {} {0.411148830661 0.663030763254 0.0010325862679} Pt3 1.0 3 1
78 {} {0.161088812963 0.913065726896 0.000926605792158} Pt4 1.0 4 1
78 {} {0.911182009402 0.412868184682 0.00101937482011} Pt5 1.0 5 1
78 {} {0.91115631762 0.162954795731 0.00100278286821} Pt6 1.0 6 1
78 {} {0.661124894088 0.413012761822 0.000913303987157} Pt7 1.0 7 1
78 {} {0.16098314146 0.163081402209 0.000914938723163} Pt8 1.0 8 1
78 {} {0.911107010571 0.913038135586 0.00110440791966} Pt9 1.0 9 1
78 {} {0.91097961618 0.663020743116 0.000978428667428} Pt10 1.0 10 1
78 {} {0.661014340085 0.912974563625 0.000946096226206} Pt11 1.0 11 1
78 {} {0.161125520972 0.662982534128 0.0010263463436} Pt12 1.0 12 1
78 {} {0.661164906579 0.16288856176 0.000968932711421} Pt13 1.0 13 1
78 {} {0.411142367491 0.412966067843 0.00105342027776} Pt14 1.0 14 1
78 {} {0.411092508023 0.162963355103 0.00102062158575} Pt15 1.0 15 1
78 {} {0.161105867431 0.41292387352 0.000990308392938} Pt16 1.0 16 1
78 {} {0.744483563486 0.746028796007 0.0800011115451} Pt17 1.0 17 1
78 {} {0.74455829259 0.49608031179 0.0800127291469} Pt18 1.0 18 1
78 {} {0.49446723026 0.746252247989 0.0801108243548} Pt19 1.0 19 1
78 {} {-0.00514778564428 0.496048880809 0.0801191955965} Pt20 1.0 20 1
78 {} {0.494431740864 -0.00393085455619 0.0800199015486} Pt21 1.0 21 1
78 {} {0.244595365421 0.246427425347 0.0801884645008} Pt22 1.0 22 1
78 {} {0.244625921165 -0.00371887869458 0.0798332853551} Pt23 1.0 23 1
78 {} {-0.00499705037987 0.246450642954 0.0802635545079} Pt24 1.0 24 1
78 {} {0.494195693328 0.496321914976 0.0801302779584} Pt25 1.0 25 1
78 {} {0.244593559481 0.745882301988 0.0801588774211} Pt26 1.0 26 1
78 {} {0.244458368383 0.496084306974 0.080184163122} Pt27 1.0 27 1
78 {} {-0.00514533023282 0.745637052474 0.0801198785819} Pt28 1.0 28 1
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78 {} {0.161939365375 0.160573970448 0.23659391123} Pt57 1.0 57 1
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1 {} {0.559901971741 0.373100545424 0.324587321048} H1 1.0 65 1
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1 {} {0.113598539954 0.633612041621 0.323985776731} H4 1.0 68 1
8 {} {0.433727773113 0.501020621004 0.322212163327} O1 1.0 69 1
8 {} {0.157058611864 0.536837324366 0.314665763568} O2 1.0 70 1
8 {} {0.589522080812 0.359573660781 0.37449289878} O3 1.0 71 1
8 {} {0.332278592317 0.478263352156 0.395637151972} O4 1.0 72 1
16 {} {0.455706335734 0.493574742065 0.388519320284} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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