iterations/neb0_image01_iter51.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 {} {0.663641060255 0.66496023234 -0.0001180917729} Pt1 1.0 1 1
78 {} {0.413899031447 0.914726329618 -0.000265324693987} Pt2 1.0 2 1
78 {} {0.413927607974 0.665075476296 -8.34749982677e-05} Pt3 1.0 3 1
78 {} {0.163785469508 0.915003035906 -0.000380553257458} Pt4 1.0 4 1
78 {} {0.91393549719 0.414775296576 0.000188818131976} Pt5 1.0 5 1
78 {} {0.913753808587 0.165039534095 -0.000118578067693} Pt6 1.0 6 1
78 {} {0.663998772398 0.41477762413 -0.000257634383663} Pt7 1.0 7 1
78 {} {0.163847244602 0.165122530665 0.000257995747315} Pt8 1.0 8 1
78 {} {0.913574879843 0.915115139117 -0.000360279393142} Pt9 1.0 9 1
78 {} {0.913623855679 0.664836372728 -3.59384660368e-05} Pt10 1.0 10 1
78 {} {0.663828725432 0.914816500542 -0.000282723769406} Pt11 1.0 11 1
78 {} {0.163728148202 0.665028597135 -0.00013592694012} Pt12 1.0 12 1
78 {} {0.66409843921 0.164682893116 -0.000173010770106} Pt13 1.0 13 1
78 {} {0.413918788505 0.414704082175 -0.000193749935995} Pt14 1.0 14 1
78 {} {0.413738389563 0.16469930353 0.000121830363906} Pt15 1.0 15 1
78 {} {0.163706320653 0.414694621927 0.000154634506477} Pt16 1.0 16 1
78 {} {0.747363560415 0.747736087794 0.0789082838003} Pt17 1.0 17 1
78 {} {0.747515790002 0.497987105009 0.0789678610433} Pt18 1.0 18 1
78 {} {0.49754073418 0.747913512534 0.0791108049071} Pt19 1.0 19 1
78 {} {-0.00207249483412 0.497619910896 0.0795555028129} Pt20 1.0 20 1
78 {} {0.497301056386 -0.00216432075298 0.0789434186968} Pt21 1.0 21 1
78 {} {0.247317565844 0.248547648159 0.0798329944376} Pt22 1.0 22 1
78 {} {0.247667022662 -0.00186819033028 0.0788357579569} Pt23 1.0 23 1
78 {} {-0.00170362337119 0.248623886204 0.0795182878399} Pt24 1.0 24 1
78 {} {0.497645751574 0.497760433819 0.0786593442474} Pt25 1.0 25 1
78 {} {0.2474120875 0.748190499861 0.0786751318816} Pt26 1.0 26 1
78 {} {0.247358668044 0.497783137525 0.0789532784821} Pt27 1.0 27 1
78 {} {-0.002667330324 0.747707462782 0.0786903095914} Pt28 1.0 28 1
78 {} {0.747689710028 0.248062871726 0.0789467258491} Pt29 1.0 29 1
78 {} {0.747169169195 -0.00173649684376 0.0788796975943} Pt30 1.0 30 1
78 {} {0.496808990863 0.248060360156 0.0789305760591} Pt31 1.0 31 1
78 {} {-0.0027455231962 -0.00121649501934 0.0786376275092} Pt32 1.0 32 1
78 {} {0.32968358163 0.33164543338 0.157297043017} Pt33 1.0 33 1
78 {} {0.0810502718696 0.581110076438 0.156991626582} Pt34 1.0 34 1
78 {} {0.0819586063859 0.332111064452 0.158568387472} Pt35 1.0 35 1
78 {} {0.83067074206 0.580900617631 0.156872210011} Pt36 1.0 36 1
78 {} {0.580644025128 0.0814015973367 0.15677561004} Pt37 1.0 37 1
78 {} {0.581150781674 0.830995465024 0.15671744822} Pt38 1.0 38 1
78 {} {0.330921855433 0.0805646584361 0.157001613267} Pt39 1.0 39 1
78 {} {0.830889217764 0.831661196097 0.156340947343} Pt40 1.0 40 1
78 {} {0.581445088216 0.580289777076 0.156775697207} Pt41 1.0 41 1
78 {} {0.58174339479 0.330148421438 0.15616345569} Pt42 1.0 42 1
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78 {} {0.330424090184 0.831677691101 0.156530946455} Pt45 1.0 45 1
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78 {} {0.831126895765 0.0814404248994 0.15675710974} Pt48 1.0 48 1
78 {} {0.414757023596 0.41392735466 0.233354761745} Pt49 1.0 49 1
78 {} {0.414978317518 0.162216997697 0.236050217709} Pt50 1.0 50 1
78 {} {0.16081771073 0.415978109776 0.238456381001} Pt51 1.0 51 1
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78 {} {0.163401580112 0.667903092236 0.234396405195} Pt53 1.0 53 1
78 {} {0.914073015846 0.914910675619 0.235957124082} Pt54 1.0 54 1
78 {} {0.911576780192 0.666698867748 0.235473996474} Pt55 1.0 55 1
78 {} {0.664253957454 0.914031054033 0.236040963943} Pt56 1.0 56 1
78 {} {0.164648984937 0.162950806883 0.236656187131} Pt57 1.0 57 1
78 {} {0.912620103335 0.414334607283 0.236526730431} Pt58 1.0 58 1
78 {} {0.91460770193 0.163911349947 0.236227806353} Pt59 1.0 59 1
78 {} {0.665606121715 0.413875587133 0.235868245414} Pt60 1.0 60 1
78 {} {0.414576835492 0.913863069244 0.236168716658} Pt61 1.0 61 1
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78 {} {0.164544939687 0.914603739855 0.235870683064} Pt63 1.0 63 1
78 {} {0.664215390893 0.664238966399 0.236220666244} Pt64 1.0 64 1
1 {} {0.516353140417 0.366655732707 0.317940688484} H1 1.0 65 1
1 {} {0.423598386455 0.529423545245 0.314122134006} H2 1.0 66 1
1 {} {0.250748634926 0.457680954853 0.320316807982} H3 1.0 67 1
1 {} {0.0929519795091 0.5671852119 0.318717444814} H4 1.0 68 1
8 {} {0.420380837213 0.443712127141 0.321087394581} O1 1.0 69 1
8 {} {0.157349626949 0.466537462251 0.318819224016} O2 1.0 70 1
8 {} {0.566173508857 0.446440969405 0.403215594966} O3 1.0 71 1
8 {} {0.307797352864 0.574565580717 0.412024762768} O4 1.0 72 1
16 {} {0.439431780303 0.444006247243 0.413483854458} 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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