iterations/neb0_image03_iter54.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.660663740453 0.662980371376 0.000814670252497} Pt1 1.0 1 1
78 {} {0.411032527737 0.912890950018 0.00066586693594} Pt2 1.0 2 1
78 {} {0.410958959357 0.663073419894 0.000876500461942} Pt3 1.0 3 1
78 {} {0.160738163338 0.91293458552 0.00100364750034} Pt4 1.0 4 1
78 {} {0.910648850277 0.412983235355 0.000907504050137} Pt5 1.0 5 1
78 {} {0.911056496751 0.162712352448 0.00125130900167} Pt6 1.0 6 1
78 {} {0.660895258093 0.412926602667 0.00096634563973} Pt7 1.0 7 1
78 {} {0.160948050942 0.163030875724 0.000906084555604} Pt8 1.0 8 1
78 {} {0.910751193594 0.912985499243 0.00114483550617} Pt9 1.0 9 1
78 {} {0.910483131981 0.663113149487 0.000691974940273} Pt10 1.0 10 1
78 {} {0.66069732878 0.912948709397 0.000836191669773} Pt11 1.0 11 1
78 {} {0.160865430966 0.663007511331 0.000706892613222} Pt12 1.0 12 1
78 {} {0.660873359719 0.162771962816 0.00106315949689} Pt13 1.0 13 1
78 {} {0.411164466184 0.412709183574 0.000888956317574} Pt14 1.0 14 1
78 {} {0.410951191502 0.162728008928 0.000940486209331} Pt15 1.0 15 1
78 {} {0.16088820094 0.412741509207 0.000699351930229} Pt16 1.0 16 1
78 {} {0.744242350755 0.745919090795 0.0798346769683} Pt17 1.0 17 1
78 {} {0.744596221917 0.495605411851 0.0798772323567} Pt18 1.0 18 1
78 {} {0.494626276427 0.74598876406 0.079798502045} Pt19 1.0 19 1
78 {} {-0.00578303197165 0.495780778515 0.0795321708753} Pt20 1.0 20 1
78 {} {0.494629095167 -0.00426840616991 0.0800062355466} Pt21 1.0 21 1
78 {} {0.244775177586 0.245774751675 0.0799080977609} Pt22 1.0 22 1
78 {} {0.244550863952 -0.00379986467492 0.0796553176125} Pt23 1.0 23 1
78 {} {-0.00529898527432 0.245658788658 0.0800544160164} Pt24 1.0 24 1
78 {} {0.494803012387 0.495491000924 0.0796976223385} Pt25 1.0 25 1
78 {} {0.244313753793 0.745848743801 0.0796610386749} Pt26 1.0 26 1
78 {} {0.244408761294 0.495554779407 0.0792970425017} Pt27 1.0 27 1
78 {} {-0.00571037170509 0.745796750624 0.0797368820059} Pt28 1.0 28 1
78 {} {0.744703587332 0.245455356021 0.0800510576057} Pt29 1.0 29 1
78 {} {0.744267791014 -0.00416372689627 0.08013795571} Pt30 1.0 30 1
78 {} {0.494751418236 0.245540273744 0.0799817896346} Pt31 1.0 31 1
78 {} {-0.00545519030967 -0.00449710417743 0.0803928696359} Pt32 1.0 32 1
78 {} {0.328091369839 0.32784536245 0.157062603217} Pt33 1.0 33 1
78 {} {0.077414419261 0.578476764417 0.156520508214} Pt34 1.0 34 1
78 {} {0.0774718673496 0.328164098696 0.157435469946} Pt35 1.0 35 1
78 {} {0.827618848658 0.578303997813 0.157409796057} Pt36 1.0 36 1
78 {} {0.5778952261 0.0785137221471 0.15793884356} Pt37 1.0 37 1
78 {} {0.578013337498 0.828679633383 0.157785626869} Pt38 1.0 38 1
78 {} {0.32786810829 0.0788707995961 0.157789864197} Pt39 1.0 39 1
78 {} {0.827508038014 0.82948795973 0.157557301792} Pt40 1.0 40 1
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78 {} {0.411694027353 0.410353829643 0.234096924777} Pt49 1.0 49 1
78 {} {0.411700376064 0.160538852319 0.237205532338} Pt50 1.0 50 1
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78 {} {0.160980131159 0.662475530202 0.234632642455} Pt53 1.0 53 1
78 {} {0.911050096827 0.911618550356 0.237352012357} Pt54 1.0 54 1
78 {} {0.909139550689 0.662538165022 0.235463011981} Pt55 1.0 55 1
78 {} {0.661050876492 0.911728745508 0.237184342405} Pt56 1.0 56 1
78 {} {0.161179726402 0.160957118407 0.237106044589} Pt57 1.0 57 1
78 {} {0.911140596246 0.411462822163 0.237027498438} Pt58 1.0 58 1
78 {} {0.91165284221 0.161103369323 0.23742462963} Pt59 1.0 59 1
78 {} {0.663722062204 0.411074274989 0.235345947984} Pt60 1.0 60 1
78 {} {0.411286827214 0.912776787909 0.237025465808} Pt61 1.0 61 1
78 {} {0.411501858567 0.665964611953 0.233992545074} Pt62 1.0 62 1
78 {} {0.161206340929 0.91264368016 0.237166019458} Pt63 1.0 63 1
78 {} {0.661505747654 0.662001279966 0.237139187816} Pt64 1.0 64 1
1 {} {0.535341668855 0.421713019075 0.330012391099} H1 1.0 65 1
1 {} {0.464804604585 0.569991201322 0.300538577267} H2 1.0 66 1
1 {} {0.248453245753 0.502119793886 0.32860486639} H3 1.0 67 1
1 {} {0.106817210992 0.641861763735 0.327444010291} H4 1.0 68 1
8 {} {0.444285039846 0.505562354872 0.319489630537} O1 1.0 69 1
8 {} {0.153307972632 0.543791715502 0.318022750511} O2 1.0 70 1
8 {} {0.589441059719 0.340111878373 0.375883918601} O3 1.0 71 1
8 {} {0.348138547509 0.456977310511 0.401771029811} O4 1.0 72 1
16 {} {0.469883643943 0.469392725026 0.39368533029} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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