iterations/neb1_max1_image03_iter3.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_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
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78 {} {0.415192519134 0.915607892502 -0.000132933328405} Pt2 1.0 2 1
78 {} {0.415183437523 0.665775241573 -9.47760041118e-05} Pt3 1.0 3 1
78 {} {0.16508985366 0.915789900755 -0.000223828160779} Pt4 1.0 4 1
78 {} {0.915183830594 0.415651894418 0.000125987843549} Pt5 1.0 5 1
78 {} {0.915118704954 0.165774528246 -8.09037466473e-05} Pt6 1.0 6 1
78 {} {0.665238910079 0.41562174742 -0.000147628827845} Pt7 1.0 7 1
78 {} {0.165150763749 0.165799082797 0.00017417583833} Pt8 1.0 8 1
78 {} {0.914987455534 0.915807304713 -0.000224861596472} Pt9 1.0 9 1
78 {} {0.915038360005 0.665683170764 -2.55377920195e-05} Pt10 1.0 10 1
78 {} {0.665132741217 0.915654215041 -0.000157467185895} Pt11 1.0 11 1
78 {} {0.165050496669 0.665754676991 -0.000125713424515} Pt12 1.0 12 1
78 {} {0.665262158156 0.165565435857 -0.000109801219552} Pt13 1.0 13 1
78 {} {0.415185472881 0.41557735516 -0.000133553540354} Pt14 1.0 14 1
78 {} {0.415131868468 0.165591372741 8.48522951976e-05} Pt15 1.0 15 1
78 {} {0.165085379647 0.415589422013 0.000124714678058} Pt16 1.0 16 1
78 {} {0.748604562115 0.748805513652 0.0784605397741} Pt17 1.0 17 1
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16 {} {0.421624980112 0.457198278399 0.411556426574} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
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@end
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