iterations/neb1_max1_image04_iter8.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_image04

@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 {} {0.414704601675 0.915247986369 -0.00019826001515} Pt2 1.0 2 1
78 {} {0.414687698537 0.665474995232 -0.000156942725835} Pt3 1.0 3 1
78 {} {0.164563676343 0.915493982767 -0.000327931086848} Pt4 1.0 4 1
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78 {} {0.664763296524 0.415266768102 -0.000226205023049} Pt7 1.0 7 1
78 {} {0.164642424617 0.165506122021 0.000210361938036} Pt8 1.0 8 1
78 {} {0.914423963377 0.915527831962 -0.000326293481537} Pt9 1.0 9 1
78 {} {0.914490122369 0.66536103982 -5.77525711663e-05} Pt10 1.0 10 1
78 {} {0.664621323098 0.91531406941 -0.000237026733184} Pt11 1.0 11 1
78 {} {0.164515232954 0.665450177797 -0.000194920956951} Pt12 1.0 12 1
78 {} {0.664801386968 0.165195261637 -0.000175319123686} Pt13 1.0 13 1
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78 {} {0.164560524127 0.415227335419 0.000138267673172} Pt16 1.0 16 1
78 {} {0.748140801598 0.748401446175 0.0786767837197} Pt17 1.0 17 1
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78 {} {-0.00120069193059 0.249103848314 0.0791475126987} Pt24 1.0 24 1
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1 {} {0.0897945662704 0.550805934835 0.319043419375} H4 1.0 68 1
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16 {} {0.428493800964 0.451033492168 0.41260884628} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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