./iterations/neb0_image05_iter12.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image05

@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 {} {0.407963076474 0.660780400728 0.00235301058913} Pt3 1.0 3 1
78 {} {0.157918835086 0.910843021522 0.00235082177025} Pt4 1.0 4 1
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78 {} {0.907884209581 0.160852832143 0.00226973449531} Pt6 1.0 6 1
78 {} {0.65801216852 0.410747055763 0.00229567151326} Pt7 1.0 7 1
78 {} {0.157871706683 0.160780374369 0.00226199297489} Pt8 1.0 8 1
78 {} {0.907871730738 0.910838150434 0.0023477498947} Pt9 1.0 9 1
78 {} {0.907850296675 0.660771578719 0.00233894848216} Pt10 1.0 10 1
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78 {} {0.1579203357 0.660795526723 0.00230788298877} Pt12 1.0 12 1
78 {} {0.657954718637 0.160780672827 0.00229248308085} Pt13 1.0 13 1
78 {} {0.407984388127 0.410740505867 0.00235750725429} Pt14 1.0 14 1
78 {} {0.407895436246 0.160753873003 0.00234319161563} Pt15 1.0 15 1
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78 {} {0.741287206585 0.494002803469 0.0808954142164} Pt18 1.0 18 1
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78 {} {-0.008647826941 0.244014490846 0.0808448479935} Pt24 1.0 24 1
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1 {} {0.624162587332 0.338058709898 0.318050987714} H1 1.0 65 1
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8 {} {0.459851142217 0.589830525984 0.347924287906} O1 1.0 69 1
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16 {} {0.475690139688 0.454849040676 0.371700058181} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@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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