./iterations/neb0_image05_iter30.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 {} {0.408119125816 0.911139992479 0.00170853518397} Pt2 1.0 2 1
78 {} {0.408228360301 0.661026461052 0.00199955194548} Pt3 1.0 3 1
78 {} {0.15813455566 0.911071345087 0.00200831123475} Pt4 1.0 4 1
78 {} {0.908035541094 0.41091879241 0.00171955832211} Pt5 1.0 5 1
78 {} {0.908064085927 0.161172813431 0.00171057616086} Pt6 1.0 6 1
78 {} {0.658293618023 0.410979684171 0.00179167229611} Pt7 1.0 7 1
78 {} {0.158010894224 0.161098918109 0.00158046414687} Pt8 1.0 8 1
78 {} {0.90814089874 0.911095189196 0.00202725784116} Pt9 1.0 9 1
78 {} {0.907981841052 0.661062644951 0.00188136976253} Pt10 1.0 10 1
78 {} {0.658000970225 0.911041436187 0.00187669937332} Pt11 1.0 11 1
78 {} {0.158198524651 0.661014925952 0.00191035095527} Pt12 1.0 12 1
78 {} {0.658201428742 0.161067187655 0.00177469781961} Pt13 1.0 13 1
78 {} {0.408257674744 0.411002380845 0.00203294490067} Pt14 1.0 14 1
78 {} {0.408122150936 0.160961217703 0.00189327328863} Pt15 1.0 15 1
78 {} {0.158177900257 0.410858168699 0.00189119006378} Pt16 1.0 16 1
78 {} {0.741520992192 0.74413160547 0.0808493796841} Pt17 1.0 17 1
78 {} {0.741504177493 0.493994343417 0.0808839483881} Pt18 1.0 18 1
78 {} {0.491183717376 0.744489270995 0.0808458064088} Pt19 1.0 19 1
78 {} {-0.00827560294041 0.494196786356 0.0807180148982} Pt20 1.0 20 1
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78 {} {0.490834660441 0.494527225723 0.0811872921487} Pt25 1.0 25 1
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78 {} {0.241432450017 0.494307848444 0.0812123072564} Pt27 1.0 27 1
78 {} {-0.00792171139408 0.743802181396 0.0812223625329} Pt28 1.0 28 1
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1 {} {0.625202346972 0.335531136146 0.317994985559} H1 1.0 65 1
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1 {} {0.138962005334 0.698644565862 0.326962417497} H4 1.0 68 1
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8 {} {0.624069923755 0.33991057459 0.352234906308} O3 1.0 71 1
8 {} {0.372590900837 0.424977384734 0.354587844661} O4 1.0 72 1
16 {} {0.477880727074 0.459293979366 0.372754337712} 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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