./iterations/neb0_image01_iter7.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 {} {0.664487385986 0.665228233744 0.000503595917919} Pt1 1.0 1 1
78 {} {0.414503716122 0.91519978847 0.000496874420091} Pt2 1.0 2 1
78 {} {0.414511679313 0.665217779789 0.000507044437305} Pt3 1.0 3 1
78 {} {0.164500382261 0.915232818275 0.000478359063731} Pt4 1.0 4 1
78 {} {0.914494992196 0.415188957354 0.000503637745442} Pt5 1.0 5 1
78 {} {0.914486815862 0.165199791313 0.000478655192538} Pt6 1.0 6 1
78 {} {0.664507617221 0.415205195086 0.000483383899227} Pt7 1.0 7 1
78 {} {0.164484526357 0.16520334153 0.000501278914889} Pt8 1.0 8 1
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78 {} {0.91447747541 0.665244390299 0.000503880193062} Pt10 1.0 10 1
78 {} {0.664498872474 0.915214029793 0.000487305556393} Pt11 1.0 11 1
78 {} {0.164491538375 0.665232106249 0.000507822272755} Pt12 1.0 12 1
78 {} {0.664544992913 0.165183448117 0.000486197871976} Pt13 1.0 13 1
78 {} {0.414530074171 0.415204062376 0.000507254420075} Pt14 1.0 14 1
78 {} {0.41452807092 0.165192899211 0.000505899046974} Pt15 1.0 15 1
78 {} {0.164503441225 0.415208871736 0.00049156310923} Pt16 1.0 16 1
78 {} {0.747853285949 0.74847982357 0.0787142604852} Pt17 1.0 17 1
78 {} {0.74785726818 0.498547162857 0.0787022770662} Pt18 1.0 18 1
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78 {} {-0.00202117985904 0.49847818498 0.0787852747478} Pt20 1.0 20 1
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78 {} {-0.00204568402798 0.248637278747 0.0787700422872} Pt24 1.0 24 1
78 {} {0.497804514611 0.498574679184 0.0787099278934} Pt25 1.0 25 1
78 {} {0.247854502059 0.748524835269 0.0787122080643} Pt26 1.0 26 1
78 {} {0.247772404352 0.49848843212 0.0787787031731} Pt27 1.0 27 1
78 {} {-0.00207650577549 0.748374603056 0.0787302560731} Pt28 1.0 28 1
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1 {} {0.504416986419 0.356617902264 0.326982140381} H1 1.0 65 1
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1 {} {0.0964204747266 0.560982799469 0.321961193163} H4 1.0 68 1
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16 {} {0.430884180952 0.446681116437 0.400125773989} 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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