iterations/neb0_image05_iter33.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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
78 {} {0.658127587851 0.660975962772 0.00168117314587} Pt1 1.0 1 1
78 {} {0.408146687318 0.911203638521 0.00164560415841} Pt2 1.0 2 1
78 {} {0.408249673902 0.661085189517 0.00201018711967} Pt3 1.0 3 1
78 {} {0.158163186424 0.911093330481 0.00202654076497} Pt4 1.0 4 1
78 {} {0.908055865097 0.410961282874 0.00165200352512} Pt5 1.0 5 1
78 {} {0.908102365026 0.161213495633 0.00167176889921} Pt6 1.0 6 1
78 {} {0.658309650033 0.411041284796 0.00176416246332} Pt7 1.0 7 1
78 {} {0.158040998789 0.161160149574 0.00148978766668} Pt8 1.0 8 1
78 {} {0.908212861057 0.911130838767 0.00205282567069} Pt9 1.0 9 1
78 {} {0.908003976948 0.661142439401 0.00184586769408} Pt10 1.0 10 1
78 {} {0.65801963389 0.911103323442 0.0018458851483} Pt11 1.0 11 1
78 {} {0.158246240701 0.661064989814 0.00193162755862} Pt12 1.0 12 1
78 {} {0.658227205439 0.16112450238 0.00174132018622} Pt13 1.0 13 1
78 {} {0.408295901235 0.411074257752 0.00204336066599} Pt14 1.0 14 1
78 {} {0.408169625469 0.161001984529 0.00185806606877} Pt15 1.0 15 1
78 {} {0.158236289445 0.410909822847 0.00184944555619} Pt16 1.0 16 1
78 {} {0.741561162352 0.744127234612 0.0807573134637} Pt17 1.0 17 1
78 {} {0.74149568913 0.493982735994 0.0808156023597} Pt18 1.0 18 1
78 {} {0.491206573458 0.744505861881 0.0807768443256} Pt19 1.0 19 1
78 {} {-0.00831128877464 0.494187695252 0.0805768350947} Pt20 1.0 20 1
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78 {} {-0.00831628420621 0.243777956392 0.0806317203322} Pt24 1.0 24 1
78 {} {0.490911377119 0.494571398186 0.0811480121652} Pt25 1.0 25 1
78 {} {0.241288498231 0.743780988421 0.0814446677559} Pt26 1.0 26 1
78 {} {0.241505389281 0.494315330933 0.0811254077218} Pt27 1.0 27 1
78 {} {-0.00789216323559 0.743867639219 0.0811992184676} Pt28 1.0 28 1
78 {} {0.741666209584 0.244013469708 0.0808004777657} Pt29 1.0 29 1
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78 {} {0.824861994663 0.576224639588 0.158192434585} Pt36 1.0 36 1
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1 {} {0.625178760553 0.334853318074 0.318231399804} H1 1.0 65 1
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1 {} {0.137862352019 0.699492214942 0.327601347536} H4 1.0 68 1
8 {} {0.454866948914 0.597047417192 0.346876243428} O1 1.0 69 1
8 {} {0.148550246217 0.61576467869 0.31231436866} O2 1.0 70 1
8 {} {0.62448872219 0.339749294062 0.351968306803} O3 1.0 71 1
8 {} {0.372139933158 0.425512686985 0.354796946756} O4 1.0 72 1
16 {} {0.478574424031 0.458814091496 0.373169716005} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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