iterations/neb3_max1_image02_iter21.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb3_max1_image02 @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 {} {0.666306171867 0.666793269628 -0.00139009807917} Pt1 1.0 1 1 78 {} {0.416599621176 0.916491580471 -0.00141335564786} Pt2 1.0 2 1 78 {} {0.416591640026 0.66680500686 -0.00138479647866} Pt3 1.0 3 1 78 {} {0.166451124826 0.916725025034 -0.00166078786797} Pt4 1.0 4 1 78 {} {0.916448829838 0.416539697275 -0.00126957715909} Pt5 1.0 5 1 78 {} {0.916239825299 0.166542397131 -0.00162998641284} Pt6 1.0 6 1 78 {} {0.666573417336 0.416529820195 -0.00163182400563} Pt7 1.0 7 1 78 {} {0.166365473134 0.166666001397 -0.001306791326} Pt8 1.0 8 1 78 {} {0.91626609567 0.91707597897 -0.00158679446107} Pt9 1.0 9 1 78 {} {0.916314381443 0.666893472731 -0.00128997653834} Pt10 1.0 10 1 78 {} {0.666521042481 0.91673007681 -0.00160121883227} Pt11 1.0 11 1 78 {} {0.166440479181 0.666884435853 -0.00130576411552} Pt12 1.0 12 1 78 {} {0.666926550436 0.166488583142 -0.00163110223495} Pt13 1.0 13 1 78 {} {0.416725145446 0.416604937858 -0.00131328959562} Pt14 1.0 14 1 78 {} {0.416729165865 0.166502893025 -0.00129407790711} Pt15 1.0 15 1 78 {} {0.166450947862 0.416655800757 -0.00143383192994} Pt16 1.0 16 1 78 {} {0.750143748789 0.749352598808 0.0788901040647} Pt17 1.0 17 1 78 {} {0.75019145833 0.500008382414 0.0788342648771} Pt18 1.0 18 1 78 {} {0.500084730427 0.749721860617 0.0792460522941} Pt19 1.0 19 1 78 {} {0.00119000134405 0.499023745638 0.0797702975358} Pt20 1.0 20 1 78 {} {0.499665881391 -0.000224994307122 0.0788553504975} Pt21 1.0 21 1 78 {} {0.249105267782 0.250800014327 0.0796318737348} Pt22 1.0 22 1 78 {} {0.25026480542 -3.6150189253e-05 0.0787564142581} Pt23 1.0 23 1 78 {} {0.00112691967694 0.250824684062 0.0793200223936} Pt24 1.0 24 1 78 {} {0.499940768514 0.500130734517 0.0787473250306} Pt25 1.0 25 1 78 {} {0.250180303753 0.749864399268 0.0788099987565} Pt26 1.0 26 1 78 {} {0.249353311011 0.499241630145 0.0794220380459} Pt27 1.0 27 1 78 {} {0.000710428798094 0.748267639992 0.0790358455098} Pt28 1.0 28 1 78 {} {0.75062281085 0.249411147845 0.0788178091799} Pt29 1.0 29 1 78 {} {0.750071162139 0.00011078406226 0.0788113465434} Pt30 1.0 30 1 78 {} {0.498477164717 0.25040580666 0.0789886846987} Pt31 1.0 31 1 78 {} {-0.00013570998284 0.000224285117441 0.0787004300526} Pt32 1.0 32 1 78 {} {0.332563935702 0.333067667404 0.156526847785} Pt33 1.0 33 1 78 {} {0.0840753715208 0.5821299518 0.156779359901} Pt34 1.0 34 1 78 {} {0.084309095404 0.333392299837 0.157102694601} Pt35 1.0 35 1 78 {} {0.833518006432 0.582791696236 0.156223267434} Pt36 1.0 36 1 78 {} {0.583900580136 0.0830232356139 0.155939438102} Pt37 1.0 37 1 78 {} {0.58394986627 0.832899425815 0.156031520127} Pt38 1.0 38 1 78 {} {0.333772197942 0.0824491673797 0.156145546531} Pt39 1.0 39 1 78 {} {0.833931916407 0.832898198252 0.155890537562} Pt40 1.0 40 1 78 {} {0.583894305293 0.582243380973 0.156138627501} Pt41 1.0 41 1 78 {} {0.584307769248 0.332091203314 0.155706829609} Pt42 1.0 42 1 78 {} {0.333717302828 0.583089067376 0.155954045512} Pt43 1.0 43 1 78 {} {0.834045973534 0.332461631937 0.155967304412} Pt44 1.0 44 1 78 {} {0.333317843388 0.832858696781 0.156074944133} Pt45 1.0 45 1 78 {} {0.0833272929861 0.0830519353503 0.155904460283} Pt46 1.0 46 1 78 {} {0.0831033525728 0.833164300551 0.155801785498} Pt47 1.0 47 1 78 {} {0.833747326178 0.0828015011022 0.156215211646} Pt48 1.0 48 1 78 {} {0.419536638088 0.415237406837 0.233311922876} Pt49 1.0 49 1 78 {} {0.419194558976 0.163367922164 0.234586385559} Pt50 1.0 50 1 78 {} {0.167730307216 0.414625126627 0.236228164514} Pt51 1.0 51 1 78 {} {0.667968369536 0.165130882329 0.235193456276} Pt52 1.0 52 1 78 {} {0.16761514398 0.666988252694 0.234523034657} Pt53 1.0 53 1 78 {} {0.917398333589 0.915734724466 0.234874704184} Pt54 1.0 54 1 78 {} {0.915922638109 0.666800593863 0.23471790541} Pt55 1.0 55 1 78 {} {0.667697996137 0.9152393568 0.23477909171} Pt56 1.0 56 1 78 {} {0.167783388255 0.163480246555 0.234694301689} Pt57 1.0 57 1 78 {} {0.915724695759 0.415560588433 0.234753594977} Pt58 1.0 58 1 78 {} {0.917312156364 0.165218777139 0.234926225313} Pt59 1.0 59 1 78 {} {0.667691638982 0.415398926959 0.234980491623} Pt60 1.0 60 1 78 {} {0.417782264806 0.914686254443 0.234826478464} Pt61 1.0 61 1 78 {} {0.417750925124 0.665431238036 0.235408677065} Pt62 1.0 62 1 78 {} {0.16761331294 0.915208619339 0.234734440619} Pt63 1.0 63 1 78 {} {0.667043605122 0.665539424429 0.234907254211} Pt64 1.0 64 1 1 {} {0.479760844373 0.352042751578 0.329389177909} H1 1.0 65 1 1 {} {0.399305579769 0.516312036788 0.314923810183} H2 1.0 66 1 1 {} {0.249565325921 0.432353027282 0.322204608915} H3 1.0 67 1 1 {} {0.0849980198327 0.513543687763 0.321083542096} H4 1.0 68 1 8 {} {0.381868257013 0.437336530738 0.328179708253} O1 1.0 69 1 8 {} {0.164548558405 0.422615639254 0.314193303685} O2 1.0 70 1 8 {} {0.527499361144 0.474450158834 0.406199040076} O3 1.0 71 1 8 {} {0.286546345273 0.599758964388 0.425475421393} O4 1.0 72 1 16 {} {0.415880804295 0.455789413052 0.426789627794} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}} @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 0 49 36 0 0 28 6 0 0 31 28 0 0 6 0 0 0 62 45 0 0 13 12 0 0 49 38 0 0 29 10 0 0 27 25 0 0 72 71 0 2 63 35 0 0 34 19 0 0 38 34 0 0 23 22 0 0 58 53 0 0 52 48 0 0 20 18 0 0 31 27 0 0 11 2 0 0 16 0 0 0 62 60 0 0 7 1 0 0 28 23 0 0 54 53 0 0 37 16 0 0 59 48 0 0 57 50 0 0 37 35 0 0 23 7 0 0 18 0 0 0 22 7 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 29 28 0 0 29 8 0 0 30 21 0 0 13 11 0 0 43 35 0 0 25 11 0 0 5 3 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 30 13 0 0 18 1 0 0 19 17 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 19 16 0 0 53 46 0 0 51 41 0 0 33 32 0 0 29 27 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 29 20 0 0 30 20 0 0 31 5 0 0 45 34 0 0 23 21 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 3 2 0 0 19 15 0 0 23 19 0 0 68 64 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 17 6 0 0 57 54 0 0 63 40 0 0 25 24 0 0 61 52 0 0 43 34 0 0 55 49 0 0 52 46 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 19 9 0 0 38 37 0 0 20 14 0 0 23 17 0 0 31 22 0 0 41 30 0 0 38 22 0 0 18 16 0 0 48 41 0 0 27 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 17 4 0 0 43 40 0 0 27 8 0 0 15 7 0 0 56 38 0 0 21 14 0 0 35 33 0 0 39 29 0 0 19 4 0 0 58 51 0 0 28 12 0 0 29 16 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 21 19 0 0 41 28 0 0 25 2 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 38 36 0 0 42 24 0 0 20 1 0 0 60 44 0 0 16 9 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 11 3 0 0 33 26 0 0 33 27 0 0 60 55 0 0 46 33 0 0 39 33 0 0 54 35 0 0 41 40 0 0 59 40 0 0 61 48 0 0 41 24 0 0 30 29 0 0 62 52 0 0 53 47 0 0 43 28 0 0 30 14 0 0 51 49 0 0 11 8 0 0 24 13 0 0 69 50 0 0 34 32 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 34 23 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 68 65 0 0 1 0 0 0 50 49 0 0 63 57 0 0 45 31 0 0 45 44 0 0 31 23 0 0 38 32 0 0 7 4 0 0 10 0 0 0 20 16 0 0 59 41 0 0 44 22 0 0 12 10 0 0 41 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