iterations/neb0_image01_iter25.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 {} {0.664207680392 0.665287156 -8.60649687093e-05} Pt1 1.0 1 1
78 {} {0.414431528607 0.915034665717 -0.000148476615481} Pt2 1.0 2 1
78 {} {0.414395695666 0.66528151079 -4.582329682e-05} Pt3 1.0 3 1
78 {} {0.164334598016 0.915238528582 -0.00023451985667} Pt4 1.0 4 1
78 {} {0.914425752886 0.415054199045 1.48694078106e-05} Pt5 1.0 5 1
78 {} {0.914309972263 0.1651893497 -0.000169550904794} Pt6 1.0 6 1
78 {} {0.664428750775 0.415099801621 -0.000198073114316} Pt7 1.0 7 1
78 {} {0.164257795163 0.16528641148 -5.21293506413e-06} Pt8 1.0 8 1
78 {} {0.914260285562 0.915330054096 -0.000134092292362} Pt9 1.0 9 1
78 {} {0.914224250679 0.66527478131 -3.18933609503e-05} Pt10 1.0 10 1
78 {} {0.664347541054 0.915177344982 -0.000174642997728} Pt11 1.0 11 1
78 {} {0.164361222605 0.665266645737 -1.56281221772e-06} Pt12 1.0 12 1
78 {} {0.664532871186 0.165070407102 -0.000156010723539} Pt13 1.0 13 1
78 {} {0.414439521653 0.415140415066 -1.08431106331e-05} Pt14 1.0 14 1
78 {} {0.414425754178 0.165074106877 -1.0719033842e-05} Pt15 1.0 15 1
78 {} {0.164321226403 0.415145217653 -8.58903370586e-05} Pt16 1.0 16 1
78 {} {0.747856415568 0.748136391264 0.0789953663858} Pt17 1.0 17 1
78 {} {0.747951892019 0.498354561179 0.0789429825291} Pt18 1.0 18 1
78 {} {0.497829389123 0.748310991121 0.0791751067646} Pt19 1.0 19 1
78 {} {-0.00166823751851 0.498038304208 0.0793529880978} Pt20 1.0 20 1
78 {} {0.497640014065 -0.00164955491132 0.0789796737555} Pt21 1.0 21 1
78 {} {0.247532774193 0.248897341307 0.079391068852} Pt22 1.0 22 1
78 {} {0.247887638098 -0.00145441633132 0.0788732628607} Pt23 1.0 23 1
78 {} {-0.0014957704145 0.248963307646 0.0793668632153} Pt24 1.0 24 1
78 {} {0.497715283264 0.498432628995 0.0789685624673} Pt25 1.0 25 1
78 {} {0.247899361792 0.748325871627 0.0790262760994} Pt26 1.0 26 1
78 {} {0.247634795404 0.498167303244 0.0791876964135} Pt27 1.0 27 1
78 {} {-0.00196133920259 0.747808499984 0.0789663072645} Pt28 1.0 28 1
78 {} {0.747980312702 0.248352686074 0.0790069334974} Pt29 1.0 29 1
78 {} {0.747731428049 -0.00150424625077 0.0789850465974} Pt30 1.0 30 1
78 {} {0.497070276535 0.248664014368 0.0790419091177} Pt31 1.0 31 1
78 {} {-0.00213852074165 -0.00145179168402 0.0789083599197} Pt32 1.0 32 1
78 {} {0.330645641687 0.331470020711 0.157053191857} Pt33 1.0 33 1
78 {} {0.08152174393 0.581329240794 0.156893331762} Pt34 1.0 34 1
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78 {} {0.581615418101 0.0814450856732 0.15660364981} Pt37 1.0 37 1
78 {} {0.581603854348 0.831281455474 0.156613992656} Pt38 1.0 38 1
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78 {} {0.331211198165 0.8312845945 0.156640177552} Pt45 1.0 45 1
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78 {} {0.416975581987 0.413310155989 0.23373077233} Pt49 1.0 49 1
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78 {} {0.165067795349 0.666940770625 0.23465668608} Pt53 1.0 53 1
78 {} {0.914978232471 0.914279820054 0.235673996026} Pt54 1.0 54 1
78 {} {0.91304021985 0.665661757159 0.235052136179} Pt55 1.0 55 1
78 {} {0.66524408598 0.913856692162 0.235573539505} Pt56 1.0 56 1
78 {} {0.165531991455 0.162257808202 0.235628440178} Pt57 1.0 57 1
78 {} {0.913677424173 0.413973276587 0.235634977548} Pt58 1.0 58 1
78 {} {0.915129591109 0.163766496696 0.235665099911} Pt59 1.0 59 1
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78 {} {0.415797832562 0.66416979473 0.236273265934} Pt62 1.0 62 1
78 {} {0.165409959897 0.913801589385 0.235560172223} Pt63 1.0 63 1
78 {} {0.664717895593 0.663883159393 0.235686150396} Pt64 1.0 64 1
1 {} {0.500550801275 0.369437662321 0.324462427377} H1 1.0 65 1
1 {} {0.418679624282 0.528602982343 0.316045500123} H2 1.0 66 1
1 {} {0.255655483771 0.455349401517 0.322209361629} H3 1.0 67 1
1 {} {0.094078665249 0.561628122873 0.320650130026} H4 1.0 68 1
8 {} {0.405220067174 0.447277634586 0.324307131566} O1 1.0 69 1
8 {} {0.162469718554 0.462971950119 0.316807070902} O2 1.0 70 1
8 {} {0.557038578678 0.451213257972 0.399471951695} O3 1.0 71 1
8 {} {0.304442933111 0.575785168812 0.410825618159} O4 1.0 72 1
16 {} {0.435374489247 0.44150170352 0.410565927052} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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