iterations/neb0_image01_iter22.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
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78 {} {0.414423167363 0.915036767424 -0.000111824081283} Pt2 1.0 2 1
78 {} {0.414391448682 0.665260944334 -2.07406053003e-05} Pt3 1.0 3 1
78 {} {0.164332941672 0.915230864622 -0.000194771756446} Pt4 1.0 4 1
78 {} {0.914408304424 0.415052547828 3.02824736693e-05} Pt5 1.0 5 1
78 {} {0.914306291407 0.165171703528 -0.000142207511937} Pt6 1.0 6 1
78 {} {0.664418894051 0.415096781907 -0.000162824292101} Pt7 1.0 7 1
78 {} {0.164258338639 0.165257983337 1.10146052705e-05} Pt8 1.0 8 1
78 {} {0.914259313662 0.915320241625 -0.000100297318634} Pt9 1.0 9 1
78 {} {0.914228309499 0.665271511052 -9.31975466339e-06} Pt10 1.0 10 1
78 {} {0.664343171689 0.915170791946 -0.00013967923597} Pt11 1.0 11 1
78 {} {0.164353300251 0.665254869964 2.01229469902e-05} Pt12 1.0 12 1
78 {} {0.664524272363 0.165063400851 -0.000126370923575} Pt13 1.0 13 1
78 {} {0.414439257163 0.415133088851 1.37495705603e-05} Pt14 1.0 14 1
78 {} {0.414429960542 0.165072213558 8.66580573886e-06} Pt15 1.0 15 1
78 {} {0.164325544048 0.415141282174 -6.48716807415e-05} Pt16 1.0 16 1
78 {} {0.747842729967 0.74814778662 0.0790174395067} Pt17 1.0 17 1
78 {} {0.747932906592 0.498364907784 0.078964533923} Pt18 1.0 18 1
78 {} {0.497811403165 0.748317761392 0.0791868730978} Pt19 1.0 19 1
78 {} {-0.00168593528869 0.49806025173 0.0793589497348} Pt20 1.0 20 1
78 {} {0.497628950953 -0.00164752244394 0.0790011627104} Pt21 1.0 21 1
78 {} {0.247513802685 0.248890415411 0.0793802017162} Pt22 1.0 22 1
78 {} {0.247872964034 -0.00146556726001 0.0789018114778} Pt23 1.0 23 1
78 {} {-0.00154738681715 0.248946528438 0.079365056841} Pt24 1.0 24 1
78 {} {0.497685421167 0.498454677674 0.0789950306084} Pt25 1.0 25 1
78 {} {0.247875274955 0.748332284703 0.0790478023276} Pt26 1.0 26 1
78 {} {0.247605533963 0.498178044261 0.0792194127596} Pt27 1.0 27 1
78 {} {-0.00195899114852 0.74780482465 0.0790039540154} Pt28 1.0 28 1
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78 {} {0.664733722519 0.663865043576 0.235672286488} Pt64 1.0 64 1
1 {} {0.50099236944 0.368846056645 0.324807588435} H1 1.0 65 1
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1 {} {0.256531246428 0.455557602847 0.32249469091} H3 1.0 67 1
1 {} {0.093932028753 0.562561256671 0.320845502552} H4 1.0 68 1
8 {} {0.404558708878 0.447026805283 0.325089352707} O1 1.0 69 1
8 {} {0.162515769277 0.462969874715 0.316439050282} O2 1.0 70 1
8 {} {0.563504026902 0.451053405214 0.398499753536} O3 1.0 71 1
8 {} {0.305872809444 0.573739988892 0.41069579899} O4 1.0 72 1
16 {} {0.427204768467 0.442784562862 0.410334240173} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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