./iterations/neb0_image03_iter59.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_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 {} {0.411059258303 0.912809685641 0.000647609625549} Pt2 1.0 2 1
78 {} {0.410895789388 0.663007573456 0.000767513329073} Pt3 1.0 3 1
78 {} {0.160606986485 0.912906361134 0.000979489323216} Pt4 1.0 4 1
78 {} {0.910544024534 0.412956406926 0.000810684792528} Pt5 1.0 5 1
78 {} {0.910961146715 0.162629113407 0.00122317344223} Pt6 1.0 6 1
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78 {} {0.160842289636 0.162979703124 0.000877670268426} Pt8 1.0 8 1
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78 {} {0.910393554226 0.66312092857 0.000590473112904} Pt10 1.0 10 1
78 {} {0.660643296986 0.912891457758 0.000792532952881} Pt11 1.0 11 1
78 {} {0.160707992352 0.662984237414 0.000554542884402} Pt12 1.0 12 1
78 {} {0.660836519511 0.162641028644 0.00101783189744} Pt13 1.0 13 1
78 {} {0.41108827327 0.412635440001 0.000749651053501} Pt14 1.0 14 1
78 {} {0.410971671652 0.16267108832 0.000892462658528} Pt15 1.0 15 1
78 {} {0.160791905521 0.412719161774 0.000537330048302} Pt16 1.0 16 1
78 {} {0.744245976054 0.745861530476 0.0798550528086} Pt17 1.0 17 1
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1 {} {0.534651741918 0.426794027392 0.326187869474} H1 1.0 65 1
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1 {} {0.106330341928 0.644000529446 0.328590595562} H4 1.0 68 1
8 {} {0.443932245218 0.512307687784 0.320762134543} O1 1.0 69 1
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16 {} {0.473792888483 0.460223488723 0.396531260514} 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} {5.54344924077 9.60153643783 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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	CellOffset2	int	{{0 0 0}}
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@end
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