iterations/neb0_image02_iter39.sci output for 564: 4940072_SO2_t_3990147

Status: finished
#MD System 2.0

@Title neb0_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
78 {} {0.661653503027 0.663594053345 0.000718389553084} Pt1 1.0 1 1
78 {} {0.411801937723 0.91346113973 0.000518985587211} Pt2 1.0 2 1
78 {} {0.411859058399 0.663643468245 0.000803958921058} Pt3 1.0 3 1
78 {} {0.161779739487 0.913554931746 0.000653943617262} Pt4 1.0 4 1
78 {} {0.911956898295 0.413349197605 0.000793389293309} Pt5 1.0 5 1
78 {} {0.911964205113 0.163431286201 0.000853420117055} Pt6 1.0 6 1
78 {} {0.661874007644 0.413520231331 0.000714087209945} Pt7 1.0 7 1
78 {} {0.161797311366 0.16372087568 0.00074886322612} Pt8 1.0 8 1
78 {} {0.911782746761 0.913566940692 0.000792946193978} Pt9 1.0 9 1
78 {} {0.911611183761 0.663536040217 0.000713059740435} Pt10 1.0 10 1
78 {} {0.661783106557 0.913429819001 0.000680519851032} Pt11 1.0 11 1
78 {} {0.161809701648 0.663603230732 0.000766477377529} Pt12 1.0 12 1
78 {} {0.66195659727 0.163322790987 0.000790206961021} Pt13 1.0 13 1
78 {} {0.411917125545 0.413426103554 0.000739315911725} Pt14 1.0 14 1
78 {} {0.411757154606 0.163386396421 0.000833810233217} Pt15 1.0 15 1
78 {} {0.161798156234 0.413372981899 0.00078716217214} Pt16 1.0 16 1
78 {} {0.745224195578 0.746479295935 0.0796415887999} Pt17 1.0 17 1
78 {} {0.745308995844 0.49655052527 0.0796492758127} Pt18 1.0 18 1
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78 {} {-0.00442488207283 0.49641190191 0.0797649272889} Pt20 1.0 20 1
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78 {} {0.245426760143 -0.00319077426169 0.0794859424485} Pt23 1.0 23 1
78 {} {-0.00406600531981 0.246909633582 0.0799612303227} Pt24 1.0 24 1
78 {} {0.495405610115 0.496460784809 0.0796697474492} Pt25 1.0 25 1
78 {} {0.245488495155 0.746514982123 0.0796261000036} Pt26 1.0 26 1
78 {} {0.24545441918 0.496437010201 0.0796005870603} Pt27 1.0 27 1
78 {} {-0.00467177700114 0.746306837485 0.0795541470363} Pt28 1.0 28 1
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1 {} {0.53211361026 0.388078741289 0.318058460448} H1 1.0 65 1
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1 {} {0.108052353014 0.615662494972 0.3223021326} H4 1.0 68 1
8 {} {0.436815055751 0.464802207559 0.315142535588} O1 1.0 69 1
8 {} {0.157527382925 0.514261885088 0.318889212433} O2 1.0 70 1
8 {} {0.585690443957 0.416753929339 0.388134866818} O3 1.0 71 1
8 {} {0.321124219387 0.543530543944 0.40042776098} O4 1.0 72 1
16 {} {0.458115528151 0.421006404407 0.401235119877} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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