iterations/neb0_image01_iter17.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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
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78 {} {0.414407402081 0.915076016524 0.000129278661546} Pt2 1.0 2 1
78 {} {0.414397514504 0.665195637806 0.000175779753432} Pt3 1.0 3 1
78 {} {0.164356201824 0.915203307666 7.01283692221e-05} Pt4 1.0 4 1
78 {} {0.914375783967 0.415074595542 0.000192609262907} Pt5 1.0 5 1
78 {} {0.914328094142 0.165131169161 8.58241813165e-05} Pt6 1.0 6 1
78 {} {0.664404884032 0.415107853751 8.66460580987e-05} Pt7 1.0 7 1
78 {} {0.164304392233 0.165172778713 0.000179767573661} Pt8 1.0 8 1
78 {} {0.914294895402 0.915275274675 0.000128662911231} Pt9 1.0 9 1
78 {} {0.914284649915 0.665243151318 0.00017596892955} Pt10 1.0 10 1
78 {} {0.664358103877 0.915157710966 0.000102176371482} Pt11 1.0 11 1
78 {} {0.164355672481 0.665216222795 0.000194556755338} Pt12 1.0 12 1
78 {} {0.664500098103 0.165067331131 0.000102244781319} Pt13 1.0 13 1
78 {} {0.414447094454 0.415123852906 0.000195186167749} Pt14 1.0 14 1
78 {} {0.414444810541 0.165086158143 0.000185414441055} Pt15 1.0 15 1
78 {} {0.164363350781 0.415137285493 0.000132638987059} Pt16 1.0 16 1
78 {} {0.747794890258 0.748247486132 0.0789973805681} Pt17 1.0 17 1
78 {} {0.747847764428 0.498427305088 0.0789560770922} Pt18 1.0 18 1
78 {} {0.497770736686 0.748372673678 0.0791078253788} Pt19 1.0 19 1
78 {} {-0.00182470570195 0.498207884421 0.0792395639481} Pt20 1.0 20 1
78 {} {0.497637270052 -0.00161592569083 0.0789846969186} Pt21 1.0 21 1
78 {} {0.24752592626 0.248798068997 0.0792169396863} Pt22 1.0 22 1
78 {} {0.247833161405 -0.00150309305165 0.0789227149855} Pt23 1.0 23 1
78 {} {-0.00181051621414 0.248805414684 0.079215928159} Pt24 1.0 24 1
78 {} {0.497657791029 0.49851731995 0.0789865098263} Pt25 1.0 25 1
78 {} {0.247800657094 0.748397404796 0.07901215304} Pt26 1.0 26 1
78 {} {0.24755989833 0.498272010696 0.0791830472292} Pt27 1.0 27 1
78 {} {-0.00200694432435 0.74794293631 0.0790231714533} Pt28 1.0 28 1
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78 {} {0.747755335805 -0.00151145855413 0.0789878697835} Pt30 1.0 30 1
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1 {} {0.500674389766 0.366020808355 0.326254496876} H1 1.0 65 1
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1 {} {0.254619684896 0.45672225038 0.323121849753} H3 1.0 67 1
1 {} {0.0958558545973 0.562162891823 0.321344152969} H4 1.0 68 1
8 {} {0.408901609534 0.453215094723 0.328803504788} O1 1.0 69 1
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8 {} {0.557616152813 0.445830693299 0.396604237132} O3 1.0 71 1
8 {} {0.299448207898 0.57412384096 0.41069294746} O4 1.0 72 1
16 {} {0.435595722159 0.445251804489 0.40574078708} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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