iterations/neb0_image05_iter42.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image05

@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
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78 {} {0.408146862126 0.911251687397 0.00161166520419} Pt2 1.0 2 1
78 {} {0.40821374779 0.661178499075 0.00206889278264} Pt3 1.0 3 1
78 {} {0.15818959533 0.911103496576 0.00209273191225} Pt4 1.0 4 1
78 {} {0.908043277753 0.411008359806 0.00157909926656} Pt5 1.0 5 1
78 {} {0.908150119925 0.161212031789 0.00166647520189} Pt6 1.0 6 1
78 {} {0.658297479162 0.411110762536 0.00177010662222} Pt7 1.0 7 1
78 {} {0.158072842302 0.161190983774 0.00141453703088} Pt8 1.0 8 1
78 {} {0.908269089798 0.911161328122 0.00212253864682} Pt9 1.0 9 1
78 {} {0.90802272866 0.661237544914 0.00182309931712} Pt10 1.0 10 1
78 {} {0.658035850185 0.911160439767 0.00183527867909} Pt11 1.0 11 1
78 {} {0.15826429841 0.661161266258 0.00202954678343} Pt12 1.0 12 1
78 {} {0.658245733053 0.161160599938 0.0017368851435} Pt13 1.0 13 1
78 {} {0.408335573516 0.41114920626 0.00206551032323} Pt14 1.0 14 1
78 {} {0.408209230019 0.161034575952 0.0018318466851} Pt15 1.0 15 1
78 {} {0.15826495361 0.410981283673 0.00178946497395} Pt16 1.0 16 1
78 {} {0.741565305052 0.744126649344 0.0806711323889} Pt17 1.0 17 1
78 {} {0.741457971208 0.493944035939 0.0807541655364} Pt18 1.0 18 1
78 {} {0.49125695485 0.744528052636 0.0807384604597} Pt19 1.0 19 1
78 {} {-0.0083681215786 0.494177553358 0.0804495529745} Pt20 1.0 20 1
78 {} {0.49158168383 -0.00597692170479 0.0808171103214} Pt21 1.0 21 1
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78 {} {-0.00836702373055 0.243616384724 0.0805082160001} Pt24 1.0 24 1
78 {} {0.491020077294 0.494558598368 0.0811277093013} Pt25 1.0 25 1
78 {} {0.241319473198 0.743814662435 0.0815194415616} Pt26 1.0 26 1
78 {} {0.241532777441 0.494289870233 0.0810472053209} Pt27 1.0 27 1
78 {} {-0.00790336013645 0.743870015584 0.0812203175615} Pt28 1.0 28 1
78 {} {0.741799754334 0.243885562883 0.0807433843871} Pt29 1.0 29 1
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78 {} {0.0750106763112 0.576271276075 0.158507431972} Pt34 1.0 34 1
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78 {} {0.658241208094 0.658992924918 0.237754656492} Pt64 1.0 64 1
1 {} {0.624756649876 0.334082200424 0.317949507251} H1 1.0 65 1
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1 {} {0.137746602136 0.699770200151 0.328342062433} H4 1.0 68 1
8 {} {0.454856094935 0.595932947693 0.346413208809} O1 1.0 69 1
8 {} {0.14873260812 0.616864816422 0.312802573546} O2 1.0 70 1
8 {} {0.627277709942 0.339448132843 0.352351607071} O3 1.0 71 1
8 {} {0.370223173087 0.427816157126 0.354710777221} O4 1.0 72 1
16 {} {0.478470182766 0.45700342995 0.37233656809} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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