iterations/neb1_max2_image02_iter3.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max2_image02

@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 {} {0.411078985918 0.913089331777 0.000475672436189} Pt2 1.0 2 1
78 {} {0.411081449508 0.663181337738 0.000657688677973} Pt3 1.0 3 1
78 {} {0.160848936922 0.913193135276 0.000796378583411} Pt4 1.0 4 1
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78 {} {0.911267170485 0.162776578148 0.00101106051517} Pt6 1.0 6 1
78 {} {0.661168927784 0.412948379945 0.000756365881441} Pt7 1.0 7 1
78 {} {0.161184100219 0.163085412295 0.000781322036436} Pt8 1.0 8 1
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78 {} {0.910618590792 0.663199319691 0.000538282032687} Pt10 1.0 10 1
78 {} {0.660894905136 0.912963794051 0.000700327311643} Pt11 1.0 11 1
78 {} {0.160812205538 0.663169021779 0.000481588454252} Pt12 1.0 12 1
78 {} {0.661154160474 0.162654570466 0.000875895337811} Pt13 1.0 13 1
78 {} {0.411257947108 0.412792903742 0.000625641581075} Pt14 1.0 14 1
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78 {} {0.16105486527 0.41282238537 0.000683540933599} Pt16 1.0 16 1
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78 {} {-0.00467203169247 0.24578974911 0.0799389097064} Pt24 1.0 24 1
78 {} {0.494910046731 0.495726040349 0.0794476525649} Pt25 1.0 25 1
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1 {} {0.104230703826 0.63600059717 0.325936432975} H4 1.0 68 1
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16 {} {0.471171526374 0.424167521703 0.400449569369} 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} {5.54344924076 9.60153643782 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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