iterations/neb0_image01_iter38.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 {} {0.66407699394 0.665217165207 -5.49934701229e-05} Pt1 1.0 1 1
78 {} {0.414308189791 0.914976458877 -0.000149719123246} Pt2 1.0 2 1
78 {} {0.414291768259 0.665266731295 -1.11107964288e-06} Pt3 1.0 3 1
78 {} {0.164223081884 0.915177125079 -0.000234199718819} Pt4 1.0 4 1
78 {} {0.91435422529 0.414994994583 0.000103912982872} Pt5 1.0 5 1
78 {} {0.914191917303 0.16518629127 -9.80679664983e-05} Pt6 1.0 6 1
78 {} {0.664340157387 0.415040974131 -0.000170678973066} Pt7 1.0 7 1
78 {} {0.164174564287 0.165298993028 0.000100008461294} Pt8 1.0 8 1
78 {} {0.914126104848 0.915281958109 -0.000143750484759} Pt9 1.0 9 1
78 {} {0.914089829398 0.665159357534 1.34663772397e-05} Pt10 1.0 10 1
78 {} {0.664244968547 0.915103408015 -0.000162754097669} Pt11 1.0 11 1
78 {} {0.164249168802 0.665225652081 2.37467600793e-05} Pt12 1.0 12 1
78 {} {0.66444071883 0.165012076761 -0.000106689762592} Pt13 1.0 13 1
78 {} {0.414308744418 0.415066937035 -9.54771377101e-06} Pt14 1.0 14 1
78 {} {0.414239644723 0.16499528293 6.48668550018e-05} Pt15 1.0 15 1
78 {} {0.164172148455 0.415050743694 1.64533931042e-05} Pt16 1.0 16 1
78 {} {0.747740366183 0.7480573124 0.0788865918126} Pt17 1.0 17 1
78 {} {0.747821860752 0.498269409044 0.0788678018463} Pt18 1.0 18 1
78 {} {0.497792137139 0.748219110521 0.0790730038028} Pt19 1.0 19 1
78 {} {-0.0018009720592 0.497937256873 0.0792961994586} Pt20 1.0 20 1
78 {} {0.49759751366 -0.00176275637753 0.0788810955848} Pt21 1.0 21 1
78 {} {0.247559141572 0.248768729001 0.0794286580145} Pt22 1.0 22 1
78 {} {0.247862135312 -0.00156841559049 0.0787775661188} Pt23 1.0 23 1
78 {} {-0.00154375162434 0.248821935576 0.0793077162785} Pt24 1.0 24 1
78 {} {0.497792936852 0.498224632548 0.0788076063028} Pt25 1.0 25 1
78 {} {0.247839524451 0.74828767577 0.0788603295645} Pt26 1.0 26 1
78 {} {0.247646164623 0.498083520849 0.0789899582688} Pt27 1.0 27 1
78 {} {-0.00219793083877 0.74789346784 0.0787791547858} Pt28 1.0 28 1
78 {} {0.747896983764 0.248331528289 0.0789261286085} Pt29 1.0 29 1
78 {} {0.747576896847 -0.00153585066988 0.0788714877882} Pt30 1.0 30 1
78 {} {0.497141908907 0.248439488882 0.0789073719429} Pt31 1.0 31 1
78 {} {-0.00227003073972 -0.00132043331344 0.078746522095} Pt32 1.0 32 1
78 {} {0.330350615889 0.331516747766 0.15708310778} Pt33 1.0 33 1
78 {} {0.0814985364784 0.581197662901 0.156916421866} Pt34 1.0 34 1
78 {} {0.0824595044055 0.332084075694 0.158105861553} Pt35 1.0 35 1
78 {} {0.831084432027 0.581019176059 0.156676373311} Pt36 1.0 36 1
78 {} {0.581387117215 0.0814227124946 0.156611221946} Pt37 1.0 37 1
78 {} {0.581525988467 0.831217514421 0.156596737016} Pt38 1.0 38 1
78 {} {0.331426124116 0.0807372745543 0.156739161142} Pt39 1.0 39 1
78 {} {0.831310099342 0.831691675052 0.156333541037} Pt40 1.0 40 1
78 {} {0.58155729854 0.580681376655 0.156759597646} Pt41 1.0 41 1
78 {} {0.582073669503 0.330437378066 0.156211651199} Pt42 1.0 42 1
78 {} {0.331617675569 0.581792439055 0.156293482271} Pt43 1.0 43 1
78 {} {0.832010066908 0.330829491932 0.156554854479} Pt44 1.0 44 1
78 {} {0.331035003265 0.831378792228 0.156589610602} Pt45 1.0 45 1
78 {} {0.0812614020655 0.0816317797037 0.156569411601} Pt46 1.0 46 1
78 {} {0.0805436694467 0.832286226321 0.156104244757} Pt47 1.0 47 1
78 {} {0.831448600439 0.0813961309194 0.156706346403} Pt48 1.0 48 1
78 {} {0.416502363778 0.413372489322 0.233632715576} Pt49 1.0 49 1
78 {} {0.416006976449 0.162078152196 0.235678386819} Pt50 1.0 50 1
78 {} {0.163077882621 0.41577415439 0.237923426897} Pt51 1.0 51 1
78 {} {0.66587537524 0.163125998045 0.236119164722} Pt52 1.0 52 1
78 {} {0.164461157384 0.667311092179 0.234624975292} Pt53 1.0 53 1
78 {} {0.914747919874 0.91448474063 0.235823486583} Pt54 1.0 54 1
78 {} {0.912693001882 0.665962780118 0.235220490515} Pt55 1.0 55 1
78 {} {0.665011593088 0.913887736841 0.235758848476} Pt56 1.0 56 1
78 {} {0.165381117449 0.162512335639 0.235950971818} Pt57 1.0 57 1
78 {} {0.913522070821 0.414057637235 0.235924174439} Pt58 1.0 58 1
78 {} {0.915063298343 0.16379260305 0.235866577923} Pt59 1.0 59 1
78 {} {0.665898582559 0.413891995979 0.235903098838} Pt60 1.0 60 1
78 {} {0.415250599295 0.913400969881 0.235808002925} Pt61 1.0 61 1
78 {} {0.415818821183 0.664628200012 0.236239164484} Pt62 1.0 62 1
78 {} {0.16523478719 0.914094658375 0.235716995453} Pt63 1.0 63 1
78 {} {0.664615446535 0.663983942858 0.235887051062} Pt64 1.0 64 1
1 {} {0.505412675155 0.366372697247 0.322818623051} H1 1.0 65 1
1 {} {0.418124755734 0.529838591945 0.315608884796} H2 1.0 66 1
1 {} {0.253015312713 0.456516728981 0.321506560219} H3 1.0 67 1
1 {} {0.0942232680098 0.56244024206 0.320134516884} H4 1.0 68 1
8 {} {0.410377070431 0.446618560108 0.32345385363} O1 1.0 69 1
8 {} {0.160986689679 0.462772914926 0.317395614255} O2 1.0 70 1
8 {} {0.563310275178 0.446769564931 0.400447931275} O3 1.0 71 1
8 {} {0.301849262414 0.575644909074 0.41174014966} O4 1.0 72 1
16 {} {0.434826969713 0.446464488224 0.411147942509} 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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