./iterations/neb0_image01_iter34.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 {} {0.414357874858 0.914995435654 -0.000173558198545} Pt2 1.0 2 1
78 {} {0.414330504774 0.665289452659 -3.01111930827e-05} Pt3 1.0 3 1
78 {} {0.164264568097 0.915203307147 -0.000260507228282} Pt4 1.0 4 1
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78 {} {0.914238501408 0.165201441608 -0.000139555135691} Pt6 1.0 6 1
78 {} {0.664378582264 0.415064685181 -0.000203046826236} Pt7 1.0 7 1
78 {} {0.164201561647 0.16531976099 5.18568421748e-05} Pt8 1.0 8 1
78 {} {0.91417898522 0.915303523296 -0.000158524565907} Pt9 1.0 9 1
78 {} {0.914135015164 0.66520256672 -1.4016890546e-05} Pt10 1.0 10 1
78 {} {0.664285642204 0.915135717211 -0.000188653199612} Pt11 1.0 11 1
78 {} {0.164299535118 0.665248282024 6.87333436025e-06} Pt12 1.0 12 1
78 {} {0.664478208719 0.165041495154 -0.00014129172622} Pt13 1.0 13 1
78 {} {0.41435259815 0.415102956921 -2.07627759933e-05} Pt14 1.0 14 1
78 {} {0.414301613941 0.165024978648 2.70234960968e-05} Pt15 1.0 15 1
78 {} {0.164221050474 0.415089793702 -3.36792074344e-05} Pt16 1.0 16 1
78 {} {0.747792502472 0.748077670747 0.0789013162687} Pt17 1.0 17 1
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78 {} {0.497819450783 0.748244716671 0.0790932091098} Pt19 1.0 19 1
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78 {} {0.247879073087 -0.00151844907607 0.0787812222078} Pt23 1.0 23 1
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1 {} {0.503198467427 0.367875484991 0.323195537349} H1 1.0 65 1
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1 {} {0.0939447850633 0.562105891284 0.320229958472} H4 1.0 68 1
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16 {} {0.434911008182 0.446123449654 0.41137058502} 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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@end
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