iterations/neb0_image02_iter40.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 {} {0.661645967778 0.663588971284 0.000718647544417} Pt1 1.0 1 1
78 {} {0.411793567288 0.913459211402 0.000517682104064} Pt2 1.0 2 1
78 {} {0.411852886473 0.663640345822 0.00080346845364} Pt3 1.0 3 1
78 {} {0.161770756497 0.91355217845 0.000654902145635} Pt4 1.0 4 1
78 {} {0.911947201898 0.413346131481 0.00079360188657} Pt5 1.0 5 1
78 {} {0.91195951806 0.163425174404 0.000856997358204} Pt6 1.0 6 1
78 {} {0.661868058054 0.413515637199 0.000715824101602} Pt7 1.0 7 1
78 {} {0.161794686547 0.16371610208 0.000750879559092} Pt8 1.0 8 1
78 {} {0.911773413377 0.91356266726 0.000792914079717} Pt9 1.0 9 1
78 {} {0.911600878844 0.663531796152 0.000711159443546} Pt10 1.0 10 1
78 {} {0.661775496719 0.913424693658 0.000680322719553} Pt11 1.0 11 1
78 {} {0.161799542397 0.663600795762 0.00076326843657} Pt12 1.0 12 1
78 {} {0.661950380347 0.163315366114 0.000792216463531} Pt13 1.0 13 1
78 {} {0.411912128607 0.413419063393 0.00073683084125} Pt14 1.0 14 1
78 {} {0.411748568291 0.163381002081 0.000836070391156} Pt15 1.0 15 1
78 {} {0.161791748325 0.413365549835 0.000788581933811} Pt16 1.0 16 1
78 {} {0.745216096751 0.74647463014 0.079642369313} Pt17 1.0 17 1
78 {} {0.745301513345 0.496545801293 0.0796512712531} Pt18 1.0 18 1
78 {} {0.495333819017 0.746640220424 0.0797638632737} Pt19 1.0 19 1
78 {} {-0.00443450607298 0.496407025787 0.0797634917615} Pt20 1.0 20 1
78 {} {0.495288188233 -0.00345075641719 0.0796609092271} Pt21 1.0 21 1
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78 {} {0.245424836917 -0.00319616790706 0.0794877614381} Pt23 1.0 23 1
78 {} {-0.00406898753663 0.246899690268 0.0799607314715} Pt24 1.0 24 1
78 {} {0.495408702241 0.496449330915 0.0796665402263} Pt25 1.0 25 1
78 {} {0.245479394277 0.746513031603 0.0796200243671} Pt26 1.0 26 1
78 {} {0.24545292801 0.496429098506 0.079596879698} Pt27 1.0 27 1
78 {} {-0.00468192323574 0.746304365461 0.0795515744377} Pt28 1.0 28 1
78 {} {0.745335259382 0.246651398707 0.0797291816746} Pt29 1.0 29 1
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78 {} {0.911896463416 0.912912203583 0.236711268573} Pt54 1.0 54 1
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1 {} {0.532431717554 0.388032159671 0.318069673964} H1 1.0 65 1
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1 {} {0.108049098591 0.615734209374 0.322297116479} H4 1.0 68 1
8 {} {0.436772910033 0.464957183433 0.31511206246} O1 1.0 69 1
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8 {} {0.585772148625 0.416491710838 0.388116594265} O3 1.0 71 1
8 {} {0.32105446988 0.543492766077 0.400492933259} O4 1.0 72 1
16 {} {0.458364176179 0.420795105715 0.401266774953} 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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