./iterations/neb0_image02_iter31.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.661818472806 0.663691059034 0.000662913859669} Pt1 1.0 1 1
78 {} {0.411983582306 0.913498825115 0.000508177821982} Pt2 1.0 2 1
78 {} {0.412002263587 0.66368099351 0.000746183414556} Pt3 1.0 3 1
78 {} {0.161952434671 0.913636842687 0.000588939470114} Pt4 1.0 4 1
78 {} {0.91210011669 0.41343148607 0.000737370507766} Pt5 1.0 5 1
78 {} {0.912048612189 0.16355171784 0.000724639142284} Pt6 1.0 6 1
78 {} {0.662006578473 0.413591906379 0.000625419666911} Pt7 1.0 7 1
78 {} {0.161871325046 0.163772985505 0.000683142526688} Pt8 1.0 8 1
78 {} {0.911942941238 0.913655831047 0.000739068471592} Pt9 1.0 9 1
78 {} {0.91181788358 0.663635499971 0.000690707853111} Pt10 1.0 10 1
78 {} {0.661931744825 0.913535740601 0.000634996408543} Pt11 1.0 11 1
78 {} {0.16198250281 0.663645661117 0.000749884657205} Pt12 1.0 12 1
78 {} {0.662085214931 0.163451112858 0.000693710538496} Pt13 1.0 13 1
78 {} {0.412042751845 0.41354276881 0.000730619604407} Pt14 1.0 14 1
78 {} {0.411956945486 0.163504988236 0.00075025541734} Pt15 1.0 15 1
78 {} {0.161950013178 0.41351049107 0.000704396624214} Pt16 1.0 16 1
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78 {} {0.745531318855 0.496645836783 0.0796551534846} Pt18 1.0 18 1
78 {} {0.495424726747 0.74673919022 0.0798325616327} Pt19 1.0 19 1
78 {} {-0.00420158227763 0.496541996664 0.0798620247028} Pt20 1.0 20 1
78 {} {0.495351933378 -0.00331611653735 0.0796856954172} Pt21 1.0 21 1
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78 {} {0.24547146558 -0.00304821670084 0.0795110611465} Pt23 1.0 23 1
78 {} {-0.0039771730875 0.247151425232 0.0800233851444} Pt24 1.0 24 1
78 {} {0.495295728989 0.496732580314 0.0797533761702} Pt25 1.0 25 1
78 {} {0.245571973174 0.746579773621 0.0797631542115} Pt26 1.0 26 1
78 {} {0.245415632509 0.496616585432 0.0797685867649} Pt27 1.0 27 1
78 {} {-0.00440959217038 0.746299328643 0.0796744577884} Pt28 1.0 28 1
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1 {} {0.530804324075 0.385119270043 0.318642086053} H1 1.0 65 1
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1 {} {0.107620086675 0.613801874069 0.322357960335} H4 1.0 68 1
8 {} {0.431162422409 0.463804301012 0.316421154965} O1 1.0 69 1
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8 {} {0.583495647154 0.421244684905 0.388397117436} O3 1.0 71 1
8 {} {0.319945657169 0.546908512538 0.399011739661} O4 1.0 72 1
16 {} {0.457610912465 0.420812029676 0.400519224336} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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