iterations/neb0_image01_iter19.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.664264241397 0.665239210793 7.57601462547e-05} Pt1 1.0 1 1
78 {} {0.414413876985 0.915061462768 3.90370650198e-05} Pt2 1.0 2 1
78 {} {0.414395719649 0.665217807308 0.000100323583397} Pt3 1.0 3 1
78 {} {0.164347876578 0.915213589188 -2.89938035736e-05} Pt4 1.0 4 1
78 {} {0.914385757181 0.415066313155 0.000128458867015} Pt5 1.0 5 1
78 {} {0.914320073883 0.165143731731 -2.01420475688e-06} Pt6 1.0 6 1
78 {} {0.664409797147 0.41510349724 -7.61953526521e-06} Pt7 1.0 7 1
78 {} {0.164287185251 0.165201030973 0.000113105178484} Pt8 1.0 8 1
78 {} {0.914281719142 0.915292571358 4.24467422845e-05} Pt9 1.0 9 1
78 {} {0.91426453026 0.665255457455 0.00010433042046} Pt10 1.0 10 1
78 {} {0.66435245196 0.915162648126 1.09739785123e-05} Pt11 1.0 11 1
78 {} {0.164354341269 0.66523021953 0.000127110675471} Pt12 1.0 12 1
78 {} {0.664509852519 0.165064706804 1.47196186375e-05} Pt13 1.0 13 1
78 {} {0.414446073278 0.41512664196 0.000125940129473} Pt14 1.0 14 1
78 {} {0.41444229528 0.165081131306 0.00011645111863} Pt15 1.0 15 1
78 {} {0.164351139277 0.415139069787 5.54131030607e-05} Pt16 1.0 16 1
78 {} {0.747812758617 0.748210398503 0.0790129999011} Pt17 1.0 17 1
78 {} {0.747880421873 0.498405385401 0.0789664645836} Pt18 1.0 18 1
78 {} {0.497783701835 0.748353758146 0.0791452078896} Pt19 1.0 19 1
78 {} {-0.00176934614991 0.498154320055 0.07929212824} Pt20 1.0 20 1
78 {} {0.497631436669 -0.00162675877724 0.0789989576356} Pt21 1.0 21 1
78 {} {0.247516215688 0.248836128336 0.0792819528159} Pt22 1.0 22 1
78 {} {0.24784699983 -0.00148844980321 0.0789228640119} Pt23 1.0 23 1
78 {} {-0.00171470474314 0.248860771591 0.0792779471901} Pt24 1.0 24 1
78 {} {0.497663021912 0.498499206159 0.0789988652085} Pt25 1.0 25 1
78 {} {0.247825802341 0.748374585719 0.079034241848} Pt26 1.0 26 1
78 {} {0.247570020771 0.49823714606 0.07920922917} Pt27 1.0 27 1
78 {} {-0.0019830794418 0.747884459774 0.0790277766161} Pt28 1.0 28 1
78 {} {0.747940907277 0.248326182141 0.0789992228278} Pt29 1.0 29 1
78 {} {0.747750692433 -0.00151157694475 0.0790031633462} Pt30 1.0 30 1
78 {} {0.497160330893 0.248653715881 0.0790653203523} Pt31 1.0 31 1
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78 {} {0.330654298516 0.331458074124 0.156932518132} Pt33 1.0 33 1
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78 {} {0.664809846478 0.663854152621 0.23566143215} Pt64 1.0 64 1
1 {} {0.501724184971 0.366232272366 0.325728654165} H1 1.0 65 1
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1 {} {0.255261554208 0.456261529332 0.322904672577} H3 1.0 67 1
1 {} {0.0951622720339 0.562310601976 0.321171184122} H4 1.0 68 1
8 {} {0.406061092115 0.452119496465 0.327436523843} O1 1.0 69 1
8 {} {0.164149094785 0.464495325336 0.315822012209} O2 1.0 70 1
8 {} {0.559979059606 0.447990363536 0.39722301875} O3 1.0 71 1
8 {} {0.303166429095 0.572770192284 0.410588023827} O4 1.0 72 1
16 {} {0.430989427702 0.445186707509 0.407529546004} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
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@end
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