./iterations/neb0_image05_iter29.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
78 {} {0.658098744708 0.660934641912 0.00174233555876} Pt1 1.0 1 1
78 {} {0.408113020676 0.911127792468 0.00172174748421} Pt2 1.0 2 1
78 {} {0.408222612555 0.661016221797 0.00200019248796} Pt3 1.0 3 1
78 {} {0.158128512125 0.911066351746 0.00200769944765} Pt4 1.0 4 1
78 {} {0.908030768164 0.410910814499 0.00173294059401} Pt5 1.0 5 1
78 {} {0.908056937727 0.161164145312 0.00171991697229} Pt6 1.0 6 1
78 {} {0.658289077637 0.410968586766 0.00179887658016} Pt7 1.0 7 1
78 {} {0.158004862278 0.161087333793 0.00159828381221} Pt8 1.0 8 1
78 {} {0.908127703255 0.91108794808 0.00202533891704} Pt9 1.0 9 1
78 {} {0.907977235374 0.661048581902 0.0018893819877} Pt10 1.0 10 1
78 {} {0.657997022812 0.911029957992 0.00188412038225} Pt11 1.0 11 1
78 {} {0.158188867965 0.661006230801 0.00190988555763} Pt12 1.0 12 1
78 {} {0.658195649264 0.161056288134 0.00178287671166} Pt13 1.0 13 1
78 {} {0.408250003408 0.410989466402 0.00203305445003} Pt14 1.0 14 1
78 {} {0.408113011194 0.16095345733 0.00190123788279} Pt15 1.0 15 1
78 {} {0.158166610765 0.410849064101 0.00189976042527} Pt16 1.0 16 1
78 {} {0.741512411802 0.744131964945 0.0808645663519} Pt17 1.0 17 1
78 {} {0.741503548545 0.493995581074 0.0808951582531} Pt18 1.0 18 1
78 {} {0.491179727148 0.744485352005 0.0808576687862} Pt19 1.0 19 1
78 {} {-0.0082717084784 0.494197985286 0.0807418101639} Pt20 1.0 20 1
78 {} {0.49148429417 -0.0059179343182 0.080961223951} Pt21 1.0 21 1
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78 {} {-0.0083186982447 0.243885555736 0.0807583277043} Pt24 1.0 24 1
78 {} {0.490822902036 0.494517587845 0.0811933335529} Pt25 1.0 25 1
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78 {} {0.241418268595 0.494305714682 0.0812259558401} Pt27 1.0 27 1
78 {} {-0.007929490259 0.743790515887 0.0812260971816} Pt28 1.0 28 1
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1 {} {0.625184401996 0.335654670328 0.317899140368} H1 1.0 65 1
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1 {} {0.139191483724 0.698453636369 0.326845938315} H4 1.0 68 1
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8 {} {0.624063263983 0.339972022877 0.352352365741} O3 1.0 71 1
8 {} {0.372626072807 0.425009627433 0.35454211089} O4 1.0 72 1
16 {} {0.477774173431 0.459263578021 0.372630505863} 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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