iterations/neb0_image04_iter31.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.660178743558 0.66250119215 0.00114021960017} Pt1 1.0 1 1
78 {} {0.41030818281 0.912573759271 0.00102301373081} Pt2 1.0 2 1
78 {} {0.410384792507 0.662528008847 0.00128398675586} Pt3 1.0 3 1
78 {} {0.160249869505 0.912542519232 0.0012930575696} Pt4 1.0 4 1
78 {} {0.910258163334 0.412404197426 0.00121849971283} Pt5 1.0 5 1
78 {} {0.910390655105 0.162441433791 0.00118284757782} Pt6 1.0 6 1
78 {} {0.660337886297 0.412533196046 0.0011605448948} Pt7 1.0 7 1
78 {} {0.160153406381 0.162554336658 0.000981199002556} Pt8 1.0 8 1
78 {} {0.910325134166 0.912543155098 0.00140707768828} Pt9 1.0 9 1
78 {} {0.910131153456 0.662566755816 0.00119273347667} Pt10 1.0 10 1
78 {} {0.66013127067 0.912550668111 0.00120475497906} Pt11 1.0 11 1
78 {} {0.160365460875 0.662448789694 0.00122060412386} Pt12 1.0 12 1
78 {} {0.660307980752 0.162461597555 0.0011644599615} Pt13 1.0 13 1
78 {} {0.410390122594 0.412477354129 0.00136119120915} Pt14 1.0 14 1
78 {} {0.410320546655 0.162416613391 0.00123656735916} Pt15 1.0 15 1
78 {} {0.160333795365 0.412387809613 0.00122929978681} Pt16 1.0 16 1
78 {} {0.743678496399 0.74555271487 0.0801848930972} Pt17 1.0 17 1
78 {} {0.743623360535 0.49550442326 0.0802783082773} Pt18 1.0 18 1
78 {} {0.493471478917 0.745818722248 0.080263462063} Pt19 1.0 19 1
78 {} {-0.00616189972025 0.495589563447 0.0801119801036} Pt20 1.0 20 1
78 {} {0.493679870873 -0.00444912886274 0.0802783839692} Pt21 1.0 21 1
78 {} {0.243791275343 0.245569848519 0.0801918394982} Pt22 1.0 22 1
78 {} {0.243804531513 -0.00431313433376 0.080032597099} Pt23 1.0 23 1
78 {} {-0.00598288449324 0.245457219654 0.0802934795756} Pt24 1.0 24 1
78 {} {0.493350792447 0.495837944966 0.0804395758592} Pt25 1.0 25 1
78 {} {0.243586303088 0.745347529837 0.0804921449138} Pt26 1.0 26 1
78 {} {0.243678543264 0.495606744437 0.0803899372735} Pt27 1.0 27 1
78 {} {-0.00582788509041 0.74520959122 0.0804259777674} Pt28 1.0 28 1
78 {} {0.743900314512 0.24548859689 0.0801979277543} Pt29 1.0 29 1
78 {} {0.74371861626 -0.00450676803472 0.080301706092} Pt30 1.0 30 1
78 {} {0.493470303571 0.245692186522 0.0803594944954} Pt31 1.0 31 1
78 {} {-0.00566485942528 -0.00549065478111 0.08066062482} Pt32 1.0 32 1
78 {} {0.327926982754 0.328232058087 0.157979752509} Pt33 1.0 33 1
78 {} {0.0770489058798 0.578007841314 0.157586818723} Pt34 1.0 34 1
78 {} {0.0769158723842 0.327995267441 0.157674450276} Pt35 1.0 35 1
78 {} {0.826996933256 0.577873912112 0.157655876019} Pt36 1.0 36 1
78 {} {0.577540075621 0.0786888255271 0.157968680187} Pt37 1.0 37 1
78 {} {0.577340649237 0.828102647128 0.157889184827} Pt38 1.0 38 1
78 {} {0.327281727397 0.0782595611523 0.157823626064} Pt39 1.0 39 1
78 {} {0.827014812245 0.82887530036 0.157822877587} Pt40 1.0 40 1
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78 {} {0.411648534155 0.159998262239 0.236917406712} Pt50 1.0 50 1
78 {} {0.160705146706 0.406934148942 0.235240219586} Pt51 1.0 51 1
78 {} {0.661091135201 0.160767638338 0.237513603852} Pt52 1.0 52 1
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78 {} {0.9097366181 0.911864311398 0.237091224758} Pt54 1.0 54 1
78 {} {0.908079630626 0.661674691768 0.235758444081} Pt55 1.0 55 1
78 {} {0.660263865454 0.911398983964 0.236882052841} Pt56 1.0 56 1
78 {} {0.161038420051 0.159816230947 0.236869091161} Pt57 1.0 57 1
78 {} {0.910020019185 0.410573239677 0.236965167883} Pt58 1.0 58 1
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78 {} {0.661320778768 0.410190561301 0.238114402146} Pt60 1.0 60 1
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78 {} {0.411928038996 0.660487303918 0.237117858434} Pt62 1.0 62 1
78 {} {0.16143234541 0.911358626183 0.237009774406} Pt63 1.0 63 1
78 {} {0.660633294957 0.660537150921 0.236960602746} Pt64 1.0 64 1
1 {} {0.603317614258 0.338876831412 0.325898129989} H1 1.0 65 1
1 {} {0.453104503726 0.560595719875 0.308056723251} H2 1.0 66 1
1 {} {0.244724362061 0.503892659564 0.327512785057} H3 1.0 67 1
1 {} {0.116936126172 0.656108471577 0.326790142036} H4 1.0 68 1
8 {} {0.426153132904 0.59772860436 0.3407922853} O1 1.0 69 1
8 {} {0.155683313656 0.565975353066 0.310948613443} O2 1.0 70 1
8 {} {0.595728145488 0.34316238184 0.360719000302} O3 1.0 71 1
8 {} {0.344989453772 0.447620302079 0.381695707697} O4 1.0 72 1
16 {} {0.458081302541 0.48033384447 0.381276097876} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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