./iterations/neb0_image02_iter58.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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
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78 {} {0.411272482505 0.913172950889 0.000399784659728} Pt2 1.0 2 1
78 {} {0.41134117036 0.663297815883 0.000590522094279} Pt3 1.0 3 1
78 {} {0.161058660209 0.913336692106 0.000596422278698} Pt4 1.0 4 1
78 {} {0.911240928794 0.413069818399 0.000737141240062} Pt5 1.0 5 1
78 {} {0.91155367899 0.162934593766 0.000962853267314} Pt6 1.0 6 1
78 {} {0.661423192911 0.413058353079 0.000679717809278} Pt7 1.0 7 1
78 {} {0.161475327563 0.163320124122 0.000866488964061} Pt8 1.0 8 1
78 {} {0.911050950054 0.913177186313 0.000696458411344} Pt9 1.0 9 1
78 {} {0.910863651674 0.663209843474 0.000502532652828} Pt10 1.0 10 1
78 {} {0.661195678147 0.912998840988 0.000614088008414} Pt11 1.0 11 1
78 {} {0.161008212089 0.663275410316 0.000385626304505} Pt12 1.0 12 1
78 {} {0.66142167767 0.162691895591 0.000818618415041} Pt13 1.0 13 1
78 {} {0.411462956296 0.412864185179 0.000512538258378} Pt14 1.0 14 1
78 {} {0.411236467605 0.162992971631 0.000977095608961} Pt15 1.0 15 1
78 {} {0.161303974135 0.412856797406 0.000795899310594} Pt16 1.0 16 1
78 {} {0.744730257348 0.746119091885 0.0797209374165} Pt17 1.0 17 1
78 {} {0.745170965422 0.496003359298 0.0796356386854} Pt18 1.0 18 1
78 {} {0.494987568714 0.746389338714 0.0795767562823} Pt19 1.0 19 1
78 {} {-0.00510274968626 0.496082310412 0.0796090184172} Pt20 1.0 20 1
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78 {} {0.244978927595 -0.00315958149488 0.0794931974682} Pt23 1.0 23 1
78 {} {-0.00422614119919 0.246335080782 0.0799923820027} Pt24 1.0 24 1
78 {} {0.495291325112 0.49578150734 0.0793170288151} Pt25 1.0 25 1
78 {} {0.244673959521 0.746327658405 0.0791292405699} Pt26 1.0 26 1
78 {} {0.245161713567 0.495885064886 0.0793144920977} Pt27 1.0 27 1
78 {} {-0.00539712415131 0.746048220195 0.0793507378467} Pt28 1.0 28 1
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1 {} {0.541204738297 0.399881147497 0.318637377617} H1 1.0 65 1
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1 {} {0.105753009125 0.624491098314 0.322243512393} H4 1.0 68 1
8 {} {0.444736109029 0.466694465178 0.311442222565} O1 1.0 69 1
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8 {} {0.332841016132 0.531276155707 0.404388327777} O4 1.0 72 1
16 {} {0.466071635778 0.40491861369 0.406357408824} 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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	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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