./iterations/neb0_image04_iter13.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 {} {0.659999811365 0.662243766997 0.00154497418033} Pt1 1.0 1 1
78 {} {0.410013260425 0.912271904914 0.00151131700384} Pt2 1.0 2 1
78 {} {0.410090729579 0.66221812638 0.00160032146194} Pt3 1.0 3 1
78 {} {0.160043193988 0.912302166057 0.00157966515554} Pt4 1.0 4 1
78 {} {0.910009413615 0.412177895994 0.00157195834319} Pt5 1.0 5 1
78 {} {0.910014980284 0.162250380724 0.00152658669944} Pt6 1.0 6 1
78 {} {0.660110785439 0.412210404289 0.00153219944004} Pt7 1.0 7 1
78 {} {0.159980014367 0.162203281725 0.00150007396189} Pt8 1.0 8 1
78 {} {0.910000365174 0.912291207835 0.00161113448547} Pt9 1.0 9 1
78 {} {0.909972649349 0.662246818721 0.001577328296} Pt10 1.0 10 1
78 {} {0.6599714609 0.91223598506 0.00158015866467} Pt11 1.0 11 1
78 {} {0.160042705208 0.662215374202 0.00155560074393} Pt12 1.0 12 1
78 {} {0.660085082659 0.16220813549 0.00153672053801} Pt13 1.0 13 1
78 {} {0.410092910423 0.412193735085 0.00161514306965} Pt14 1.0 14 1
78 {} {0.410050930244 0.162204685976 0.00158846921573} Pt15 1.0 15 1
78 {} {0.160032538825 0.412179162129 0.00158470126728} Pt16 1.0 16 1
78 {} {0.743394966164 0.745458699669 0.0803141414033} Pt17 1.0 17 1
78 {} {0.743404959867 0.49546686871 0.0803283383359} Pt18 1.0 18 1
78 {} {0.493279006056 0.745649877328 0.0803386026726} Pt19 1.0 19 1
78 {} {-0.00635872919562 0.495527729442 0.0803741338588} Pt20 1.0 20 1
78 {} {0.493344929129 -0.00456420077626 0.0803440373626} Pt21 1.0 21 1
78 {} {0.24342516008 0.245582856821 0.0803640107494} Pt22 1.0 22 1
78 {} {0.243492382748 -0.00451604018509 0.0802473888037} Pt23 1.0 23 1
78 {} {-0.00638248255655 0.245543957255 0.0803514904049} Pt24 1.0 24 1
78 {} {0.493035594352 0.495696828207 0.0804235817418} Pt25 1.0 25 1
78 {} {0.243319024388 0.74524372816 0.0804380151273} Pt26 1.0 26 1
78 {} {0.243241114445 0.495588852625 0.0805399348657} Pt27 1.0 27 1
78 {} {-0.00626088116307 0.745071575497 0.08044532429} Pt28 1.0 28 1
78 {} {0.743402565546 0.245492263242 0.0803010134608} Pt29 1.0 29 1
78 {} {0.743414989693 -0.00462402837211 0.0803379115069} Pt30 1.0 30 1
78 {} {0.493081315584 0.245587571104 0.0803864736627} Pt31 1.0 31 1
78 {} {-0.00630699891923 -0.00504297745725 0.0804545534697} Pt32 1.0 32 1
78 {} {0.327070845322 0.328435314009 0.158138711668} Pt33 1.0 33 1
78 {} {0.0771106659603 0.577988333705 0.157950927208} Pt34 1.0 34 1
78 {} {0.0771612931064 0.328312986293 0.157889717839} Pt35 1.0 35 1
78 {} {0.826999525153 0.577818132592 0.157647258617} Pt36 1.0 36 1
78 {} {0.577208033573 0.0784316011359 0.15775385189} Pt37 1.0 37 1
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78 {} {0.413287717223 0.408945392834 0.237282487702} Pt49 1.0 49 1
78 {} {0.411280586199 0.159505566754 0.23680118767} Pt50 1.0 50 1
78 {} {0.160516929234 0.408289724387 0.236593584219} Pt51 1.0 51 1
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78 {} {0.909345529385 0.91190944623 0.236804416409} Pt54 1.0 54 1
78 {} {0.908133616401 0.661481864389 0.236276544936} Pt55 1.0 55 1
78 {} {0.660218858514 0.910797791018 0.23689671757} Pt56 1.0 56 1
78 {} {0.160787607081 0.159884015971 0.236822746927} Pt57 1.0 57 1
78 {} {0.910100699012 0.410381158309 0.236873430136} Pt58 1.0 58 1
78 {} {0.910828938584 0.16053832766 0.236968433631} Pt59 1.0 59 1
78 {} {0.660962882244 0.409978041274 0.238088271792} Pt60 1.0 60 1
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78 {} {0.161040515476 0.911391842336 0.236888169031} Pt63 1.0 63 1
78 {} {0.660561405175 0.660549487625 0.236999271642} Pt64 1.0 64 1
1 {} {0.59450656742 0.34276390378 0.322858456622} H1 1.0 65 1
1 {} {0.451357210138 0.570172177397 0.305008678972} H2 1.0 66 1
1 {} {0.251121700053 0.507170873916 0.325514285605} H3 1.0 67 1
1 {} {0.126925752352 0.655561611864 0.324613570742} H4 1.0 68 1
8 {} {0.438353424905 0.573021964003 0.344542436462} O1 1.0 69 1
8 {} {0.149690224388 0.566275872599 0.312127204465} O2 1.0 70 1
8 {} {0.625504933749 0.344718436407 0.362608960733} O3 1.0 71 1
8 {} {0.324768753556 0.468481027824 0.37768451388} O4 1.0 72 1
16 {} {0.455612259437 0.469424551698 0.381776614625} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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