iterations/neb3_max1_image03_iter7.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb3_max1_image03 @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 {} {0.666688792005 0.666682574452 -3.95224252952e-05} Pt1 1.0 1 1 78 {} {0.416686490046 0.916684663823 -3.91326211975e-05} Pt2 1.0 2 1 78 {} {0.416688233418 0.666681063598 -3.76585162436e-05} Pt3 1.0 3 1 78 {} {0.166690329697 0.916680610185 -3.93475887354e-05} Pt4 1.0 4 1 78 {} {0.916679592513 0.416679250317 -4.70416797988e-05} Pt5 1.0 5 1 78 {} {0.916677698495 0.166669793572 -4.44768910155e-05} Pt6 1.0 6 1 78 {} {0.666684654251 0.416685654939 -4.08245108203e-05} Pt7 1.0 7 1 78 {} {0.166686431003 0.166673737256 -4.58405989738e-05} Pt8 1.0 8 1 78 {} {0.91668171316 0.916697882299 -4.14597924972e-05} Pt9 1.0 9 1 78 {} {0.916680856558 0.666697436582 -4.4726223623e-05} Pt10 1.0 10 1 78 {} {0.666687619783 0.916683162714 -4.20660497406e-05} Pt11 1.0 11 1 78 {} {0.166685733663 0.666692174581 -4.09694302609e-05} Pt12 1.0 12 1 78 {} {0.66670363103 0.166674808098 -4.26554900171e-05} Pt13 1.0 13 1 78 {} {0.416698806462 0.416680680775 -4.16324787049e-05} Pt14 1.0 14 1 78 {} {0.416701695691 0.166676100735 -4.47816995923e-05} Pt15 1.0 15 1 78 {} {0.166690764473 0.416684080679 -4.85121735777e-05} Pt16 1.0 16 1 78 {} {0.750015279546 0.750000614197 0.0779451655268} Pt17 1.0 17 1 78 {} {0.750013314505 0.500026147265 0.0779445981283} Pt18 1.0 18 1 78 {} {0.500019101082 0.750008062894 0.0779514230164} Pt19 1.0 19 1 78 {} {5.9199405644e-05 0.49998393877 0.0779621807741} Pt20 1.0 20 1 78 {} {0.500009872327 9.60508158343e-06 0.0779438163009} Pt21 1.0 21 1 78 {} {0.24998722534 0.250050634944 0.0779584317265} Pt22 1.0 22 1 78 {} {0.250027209236 9.54485174347e-06 0.0779433669691} Pt23 1.0 23 1 78 {} {4.07373208991e-05 0.250032991049 0.0779516174536} Pt24 1.0 24 1 78 {} {0.500011964771 0.500030216515 0.0779452445298} Pt25 1.0 25 1 78 {} {0.250031213389 0.750007960892 0.0779446280405} Pt26 1.0 26 1 78 {} {0.249993351723 0.499990389815 0.0779606496399} Pt27 1.0 27 1 78 {} {3.75620294756e-05 0.74996964713 0.0779514876997} Pt28 1.0 28 1 78 {} {0.750035705619 0.249985474421 0.0779435201341} Pt29 1.0 29 1 78 {} {0.750026058856 2.34219234307e-05 0.0779452236288} Pt30 1.0 30 1 78 {} {0.499983814287 0.250025176362 0.0779498047628} Pt31 1.0 31 1 78 {} {-5.61535320177e-07 2.11831227684e-05 0.0779452027796} Pt32 1.0 32 1 78 {} {0.332601503697 0.333087571644 0.15608874492} Pt33 1.0 33 1 78 {} {0.0841983639867 0.582037289591 0.156289907449} Pt34 1.0 34 1 78 {} {0.0844617689004 0.333483240308 0.156570467503} Pt35 1.0 35 1 78 {} {0.833620098309 0.582915833554 0.155663109605} Pt36 1.0 36 1 78 {} {0.584109626214 0.0829403352078 0.155439606822} Pt37 1.0 37 1 78 {} {0.584019414064 0.832790839154 0.155588616644} Pt38 1.0 38 1 78 {} {0.333956438678 0.0823812053811 0.155575944354} Pt39 1.0 39 1 78 {} {0.83404334089 0.832903674359 0.155410671561} Pt40 1.0 40 1 78 {} {0.583890776671 0.582550829424 0.155708539631} Pt41 1.0 41 1 78 {} {0.584548688622 0.332159033313 0.155229272644} Pt42 1.0 42 1 78 {} {0.333806726845 0.583266682476 0.155457245074} Pt43 1.0 43 1 78 {} {0.83419104838 0.33256779243 0.155429839563} Pt44 1.0 44 1 78 {} {0.333698961765 0.83277032129 0.155637878788} Pt45 1.0 45 1 78 {} {0.0834955270273 0.083042131621 0.15541402002} Pt46 1.0 46 1 78 {} {0.0832912551985 0.833202594049 0.155334640152} Pt47 1.0 47 1 78 {} {0.833878576845 0.0827507935228 0.155806453361} Pt48 1.0 48 1 78 {} {0.419997421918 0.415145958248 0.233434204382} Pt49 1.0 49 1 78 {} {0.419724746622 0.162985849025 0.23451035723} Pt50 1.0 50 1 78 {} {0.167869839517 0.414673188794 0.236989530887} Pt51 1.0 51 1 78 {} {0.66819966894 0.165055037783 0.235216902162} Pt52 1.0 52 1 78 {} {0.167697360674 0.667495348655 0.234450114572} Pt53 1.0 53 1 78 {} {0.91757529414 0.915585554039 0.234987717824} Pt54 1.0 54 1 78 {} {0.915803705659 0.667083137338 0.23474280643} Pt55 1.0 55 1 78 {} {0.667946968732 0.915239977774 0.234890494146} Pt56 1.0 56 1 78 {} {0.167956217875 0.16310793267 0.234599490486} Pt57 1.0 57 1 78 {} {0.915544559504 0.415645427687 0.234744380796} Pt58 1.0 58 1 78 {} {0.917574431825 0.165331901475 0.234969006894} Pt59 1.0 59 1 78 {} {0.668032551781 0.415345288124 0.235049579575} Pt60 1.0 60 1 78 {} {0.418065553441 0.914684102398 0.234930612419} Pt61 1.0 61 1 78 {} {0.417954061274 0.665631070771 0.23533937281} Pt62 1.0 62 1 78 {} {0.167693865711 0.915293834851 0.23486884471} Pt63 1.0 63 1 78 {} {0.667225701105 0.665605736392 0.235018458806} Pt64 1.0 64 1 1 {} {0.474652729812 0.352608925393 0.330849964035} H1 1.0 65 1 1 {} {0.396027907753 0.50911999515 0.318547688657} H2 1.0 66 1 1 {} {0.251898377355 0.431123203773 0.323293133973} H3 1.0 67 1 1 {} {0.0860400930725 0.510812036231 0.320827450935} H4 1.0 68 1 8 {} {0.390977287601 0.440866129063 0.338572760862} O1 1.0 69 1 8 {} {0.169533072064 0.421872726584 0.313797374703} O2 1.0 70 1 8 {} {0.531955557781 0.464894451618 0.403760389539} O3 1.0 71 1 8 {} {0.28308846134 0.59482156734 0.430897747284} O4 1.0 72 1 16 {} {0.398012550685 0.474342179868 0.409342317785} 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} {11.0868999949 11.0868999949 29.0524100101 90 90 60.0000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999949 0 0} {5.54344999578 9.60153704582 0} {0 0 29.0524100101}} {{0.0901965382984 0 0} {-0.0520749956453 0.104149991322 0} {0 0 0.0344205523622}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 24 6 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 23 5 0 0 52 33 0 0 22 3 0 0 39 36 0 0 22 20 0 0 31 3 0 0 14 1 0 0 6 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 31 25 0 0 42 41 0 0 46 27 0 0 27 19 0 0 44 38 0 0 22 18 0 0 47 29 0 0 13 2 0 0 17 16 0 0 32 30 0 0 31 8 0 0 35 17 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 7 5 0 0 10 9 0 0 37 18 0 0 35 19 0 0 22 1 0 0 2 1 0 0 21 7 0 0 69 67 0 0 59 51 0 0 56 45 0 0 14 10 0 0 23 4 0 0 36 32 0 0 51 36 0 0 32 21 0 0 28 5 0 0 58 57 0 0 27 26 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 19 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 24 2 0 0 62 61 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 36 29 0 0 12 8 0 0 35 34 0 0 15 9 0 0 55 51 0 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36 0 0 27 9 0 0 35 16 0 0 48 42 0 0 63 37 0 0 39 27 0 0 30 26 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 15 13 0 0 62 56 0 0 26 15 0 0 8 5 0 0 18 2 0 0 25 3 0 0 40 17 0 0 42 25 0 0 27 16 0 0 21 20 0 0 58 45 0 0 44 37 0 0 25 22 0 0 33 19 0 0 53 52 0 0 38 20 0 0 60 37 0 0 26 11 0 0 44 18 0 0 43 23 0 0 69 66 0 0 46 31 0 0 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 45 23 0 0 47 31 0 0 57 56 0 0 25 18 0 0 20 10 0 0 29 12 0 0 30 12 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 11 9 {-1 0 0} 0 3 54 63 {0 0 0} 0 4 46 44 {0 0 0} 0 5 45 47 {-1 0 0} 0 6 32 50 {0 0 0} 0 7 32 49 {0 0 0} 0 8 24 6 {0 0 -1} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 5 23 {1 0 1} 0 15 52 33 {0 0 0} 0 16 22 3 {0 0 -1} 0 17 39 36 {0 1 0} 0 18 22 20 {0 0 0} 0 19 3 31 {-1 1 1} 0 20 1 14 {0 1 0} 0 21 6 2 {0 0 0} 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0 -1} 0 327 44 18 {0 0 0} 0 328 23 43 {-1 0 0} 0 329 66 69 {0 0 0} 0 330 46 31 {-1 1 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 61 42 {0 0 0} 0 335 45 23 {0 0 0} 0 336 31 47 {0 0 0} 0 337 57 56 {1 0 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 1} 0 340 12 29 {0 0 1} 0 341 12 30 {0 0 1} 0 342 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end