iterations/neb0_image04_iter39.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.66017462563 0.662545672512 0.00114785519822} Pt1 1.0 1 1
78 {} {0.410315794872 0.912656658592 0.000995373962726} Pt2 1.0 2 1
78 {} {0.410386088663 0.662622353394 0.00130698625668} Pt3 1.0 3 1
78 {} {0.160253626208 0.912573761632 0.00136296856071} Pt4 1.0 4 1
78 {} {0.910215936659 0.412465893389 0.00121760554873} Pt5 1.0 5 1
78 {} {0.910475039979 0.162429024869 0.0012525989074} Pt6 1.0 6 1
78 {} {0.660328097955 0.412613649668 0.00120636443301} Pt7 1.0 7 1
78 {} {0.160215239145 0.162563334784 0.000944041624795} Pt8 1.0 8 1
78 {} {0.91036557744 0.912593572621 0.00149668308268} Pt9 1.0 9 1
78 {} {0.910087522895 0.662671174431 0.00117266515982} Pt10 1.0 10 1
78 {} {0.660128880331 0.912620499331 0.00120650889753} Pt11 1.0 11 1
78 {} {0.160399650386 0.662528621375 0.0012555303529} Pt12 1.0 12 1
78 {} {0.66030398245 0.162510074706 0.00120875225533} Pt13 1.0 13 1
78 {} {0.41045278071 0.412518283997 0.00139007723013} Pt14 1.0 14 1
78 {} {0.410348999188 0.162430257986 0.0012303682162} Pt15 1.0 15 1
78 {} {0.160367069924 0.412429356067 0.00119840191641} Pt16 1.0 16 1
78 {} {0.743648882104 0.745594064951 0.0800710351165} Pt17 1.0 17 1
78 {} {0.743520197008 0.495482080671 0.0802355282202} Pt18 1.0 18 1
78 {} {0.493516173673 0.745830856289 0.080150648243} Pt19 1.0 19 1
78 {} {-0.00629303786253 0.495603739995 0.0798928508964} Pt20 1.0 20 1
78 {} {0.493747644724 -0.0045034142748 0.080189376171} Pt21 1.0 21 1
78 {} {0.24386822679 0.245422703861 0.0800095282885} Pt22 1.0 22 1
78 {} {0.24394447274 -0.00445650956681 0.0799920961898} Pt23 1.0 23 1
78 {} {-0.00601612631634 0.245209700563 0.0801472885429} Pt24 1.0 24 1
78 {} {0.493575362892 0.495777594944 0.0803530953746} Pt25 1.0 25 1
78 {} {0.243669208187 0.745389654591 0.0804382238062} Pt26 1.0 26 1
78 {} {0.24383186812 0.495555160605 0.0801789721284} Pt27 1.0 27 1
78 {} {-0.00586524611802 0.74533540979 0.0803341512633} Pt28 1.0 28 1
78 {} {0.744045915651 0.24534989682 0.0801487093803} Pt29 1.0 29 1
78 {} {0.743714667707 -0.00446547083673 0.0802500296998} Pt30 1.0 30 1
78 {} {0.493775330312 0.245552980686 0.0802557308045} Pt31 1.0 31 1
78 {} {-0.00557678615481 -0.00556551094781 0.0806739635667} Pt32 1.0 32 1
78 {} {0.328133329029 0.327951186017 0.157737528113} Pt33 1.0 33 1
78 {} {0.0770969320823 0.57785123779 0.157376500573} Pt34 1.0 34 1
78 {} {0.0766318808668 0.327726326227 0.157387970858} Pt35 1.0 35 1
78 {} {0.826921363725 0.577779184466 0.157529998068} Pt36 1.0 36 1
78 {} {0.577604449304 0.0786088282876 0.157922722429} Pt37 1.0 37 1
78 {} {0.577408408279 0.828101493278 0.157835040035} Pt38 1.0 38 1
78 {} {0.327270375427 0.0782706071104 0.157777646724} Pt39 1.0 39 1
78 {} {0.826983597237 0.828944507544 0.157764030036} Pt40 1.0 40 1
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78 {} {0.827618541861 0.0781855517076 0.157996448975} Pt48 1.0 48 1
78 {} {0.413791220089 0.408066474155 0.236834387611} Pt49 1.0 49 1
78 {} {0.411732371979 0.159732726799 0.237034997744} Pt50 1.0 50 1
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78 {} {0.661317173269 0.160531159946 0.237547463028} Pt52 1.0 52 1
78 {} {0.161693788651 0.658722337352 0.236873025329} Pt53 1.0 53 1
78 {} {0.909773600454 0.911687448595 0.237297981394} Pt54 1.0 54 1
78 {} {0.908080750589 0.661552515765 0.235697360721} Pt55 1.0 55 1
78 {} {0.660221703265 0.911374021201 0.237002348554} Pt56 1.0 56 1
78 {} {0.160982198907 0.159509693609 0.236946847879} Pt57 1.0 57 1
78 {} {0.909932730702 0.410519192903 0.23704828733} Pt58 1.0 58 1
78 {} {0.910728253118 0.160730278497 0.237165525409} Pt59 1.0 59 1
78 {} {0.661405030852 0.410188428187 0.238203031022} Pt60 1.0 60 1
78 {} {0.411154911411 0.910397965365 0.236973365904} Pt61 1.0 61 1
78 {} {0.411854610255 0.66089078888 0.236702967873} Pt62 1.0 62 1
78 {} {0.161378864024 0.911357853254 0.237212532654} Pt63 1.0 63 1
78 {} {0.660514811096 0.660621232512 0.237082918418} Pt64 1.0 64 1
1 {} {0.600856277023 0.339892224746 0.326124361968} H1 1.0 65 1
1 {} {0.45208476319 0.560798056878 0.308615046266} H2 1.0 66 1
1 {} {0.243371228393 0.50491087964 0.328354604483} H3 1.0 67 1
1 {} {0.115315570775 0.656288763897 0.327864087942} H4 1.0 68 1
8 {} {0.427673714533 0.5931651587 0.341291249447} O1 1.0 69 1
8 {} {0.155546132568 0.568438687159 0.311701517231} O2 1.0 70 1
8 {} {0.595954151513 0.344614480683 0.360369640149} O3 1.0 71 1
8 {} {0.345648371488 0.449746957988 0.380156040324} O4 1.0 72 1
16 {} {0.459782571627 0.479872930159 0.381521538725} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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