iterations/neb0_image02_iter13.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 {} {0.662402522135 0.663903639908 0.000824571563838} Pt1 1.0 1 1
78 {} {0.41245371699 0.913810186032 0.000774845534001} Pt2 1.0 2 1
78 {} {0.412479213077 0.663869091541 0.000851967731503} Pt3 1.0 3 1
78 {} {0.162455933895 0.913916206865 0.000761661445196} Pt4 1.0 4 1
78 {} {0.912459039205 0.413781769544 0.000839948040401} Pt5 1.0 5 1
78 {} {0.912440868327 0.163847646361 0.000788262735579} Pt6 1.0 6 1
78 {} {0.662477576521 0.413838383872 0.000776756432155} Pt7 1.0 7 1
78 {} {0.16239967351 0.163854480142 0.000820742467786} Pt8 1.0 8 1
78 {} {0.912413127792 0.913928633391 0.000836774241506} Pt9 1.0 9 1
78 {} {0.912391861735 0.663905509927 0.000829423834287} Pt10 1.0 10 1
78 {} {0.662429223842 0.913845944646 0.000803019420402} Pt11 1.0 11 1
78 {} {0.162443595237 0.663877556647 0.000848271166848} Pt12 1.0 12 1
78 {} {0.662531269319 0.163784926865 0.000799595052207} Pt13 1.0 13 1
78 {} {0.41251319502 0.413831510583 0.000851465572971} Pt14 1.0 14 1
78 {} {0.412497078659 0.163816425144 0.000842666974549} Pt15 1.0 15 1
78 {} {0.162459726335 0.41383185456 0.00080989186018} Pt16 1.0 16 1
78 {} {0.745854930166 0.747008040416 0.0795762100334} Pt17 1.0 17 1
78 {} {0.74588639244 0.497116377791 0.0795458434722} Pt18 1.0 18 1
78 {} {0.495832492518 0.747124154455 0.0796539654868} Pt19 1.0 19 1
78 {} {-0.00384903718955 0.49708083522 0.0797285412162} Pt20 1.0 20 1
78 {} {0.495746131058 -0.00293260687176 0.0795679845267} Pt21 1.0 21 1
78 {} {0.245743807749 0.247409549974 0.0797039370795} Pt22 1.0 22 1
78 {} {0.24589967211 -0.00283783387376 0.0795049195024} Pt23 1.0 23 1
78 {} {-0.00387558371806 0.247412390784 0.0797372626366} Pt24 1.0 24 1
78 {} {0.495639770389 0.497234982074 0.0796045897} Pt25 1.0 25 1
78 {} {0.245831302291 0.747038943078 0.0796283171981} Pt26 1.0 26 1
78 {} {0.245647771125 0.497107113855 0.0797529405347} Pt27 1.0 27 1
78 {} {-0.0039405736995 0.746720818791 0.0796368225782} Pt28 1.0 28 1
78 {} {0.745885941248 0.247093724934 0.0795641158227} Pt29 1.0 29 1
78 {} {0.745834888161 -0.0028812894916 0.0795941494055} Pt30 1.0 30 1
78 {} {0.495423653087 0.247292984362 0.0796454269721} Pt31 1.0 31 1
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78 {} {0.329072597941 0.330118988866 0.157378304372} Pt33 1.0 33 1
78 {} {0.0796445115663 0.579822642073 0.157308744501} Pt34 1.0 34 1
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78 {} {0.912575618177 0.913067282382 0.236136923285} Pt54 1.0 54 1
78 {} {0.910857239839 0.663752444269 0.235595957338} Pt55 1.0 55 1
78 {} {0.663061291287 0.912387713775 0.236141410855} Pt56 1.0 56 1
78 {} {0.163413017657 0.161020960827 0.236062314416} Pt57 1.0 57 1
78 {} {0.912066483575 0.41237468649 0.236123032923} Pt58 1.0 58 1
78 {} {0.91330187873 0.162292912579 0.236212342699} Pt59 1.0 59 1
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78 {} {0.662949444529 0.662410711364 0.23626531793} Pt64 1.0 64 1
1 {} {0.530518369528 0.36412056752 0.321484589069} H1 1.0 65 1
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1 {} {0.256069562552 0.479128104803 0.324230825366} H3 1.0 67 1
1 {} {0.108393316916 0.603940137154 0.322562935525} H4 1.0 68 1
8 {} {0.426196971264 0.468212352253 0.328656558815} O1 1.0 69 1
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8 {} {0.60442529198 0.409410700269 0.386412716956} O3 1.0 71 1
8 {} {0.295811009371 0.553136182295 0.398744267665} O4 1.0 72 1
16 {} {0.44658875834 0.441587371469 0.396297796801} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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