iterations/neb3_max1_image02_iter3.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 {} {0.666666599974 0.666673504872 -3.31751205943e-05} Pt1 1.0 1 1 78 {} {0.416670703104 0.916669255749 -3.34647319637e-05} Pt2 1.0 2 1 78 {} {0.416670982339 0.666673366923 -3.27421233039e-05} Pt3 1.0 3 1 78 {} {0.166669318816 0.916672059301 -3.77497272962e-05} Pt4 1.0 4 1 78 {} {0.916666351293 0.416668665037 -3.29963138508e-05} Pt5 1.0 5 1 78 {} {0.916662346374 0.16666613148 -3.83903478553e-05} Pt6 1.0 6 1 78 {} {0.666669862431 0.416670086011 -3.75900820364e-05} Pt7 1.0 7 1 78 {} {0.16666707264 0.166669104666 -3.32223341364e-05} Pt8 1.0 8 1 78 {} {0.916663720231 0.916682595003 -3.70895342274e-05} Pt9 1.0 9 1 78 {} {0.916664338246 0.666679236165 -3.30242980059e-05} Pt10 1.0 10 1 78 {} {0.666669633869 0.916672636778 -3.73802406013e-05} Pt11 1.0 11 1 78 {} {0.166667878545 0.66667769962 -3.25131421222e-05} Pt12 1.0 12 1 78 {} {0.666680892144 0.166666360334 -3.79655623393e-05} Pt13 1.0 13 1 78 {} {0.416676067361 0.416669930083 -3.27131464317e-05} Pt14 1.0 14 1 78 {} {0.416676889568 0.166666857431 -3.2938464556e-05} Pt15 1.0 15 1 78 {} {0.166669418137 0.416671612023 -3.60014130711e-05} Pt16 1.0 16 1 78 {} {0.750003531538 0.749987866715 0.0779270576949} Pt17 1.0 17 1 78 {} {0.750003846886 0.500005850214 0.0779260415111} Pt18 1.0 18 1 78 {} {0.500004018745 0.749995777012 0.0779343245807} Pt19 1.0 19 1 78 {} {3.33468028878e-05 0.499977794678 0.0779465105409} Pt20 1.0 20 1 78 {} {0.49999467657 -3.12966154109e-06 0.0779262155638} Pt21 1.0 21 1 78 {} {0.249979032117 0.250025678373 0.0779434131756} Pt22 1.0 22 1 78 {} {0.25000946567 6.51880648834e-08 0.0779244282277} Pt23 1.0 23 1 78 {} {2.69255892313e-05 0.250020693842 0.0779363094387} Pt24 1.0 24 1 78 {} {0.499999800694 0.500008959692 0.0779243715685} Pt25 1.0 25 1 78 {} {0.250009039982 0.749998539682 0.0779251819285} Pt26 1.0 26 1 78 {} {0.249984847999 0.499983336079 0.0779398414593} Pt27 1.0 27 1 78 {} {1.86601776712e-05 0.749962751818 0.0779307427211} Pt28 1.0 28 1 78 {} {0.750017471729 0.24998441917 0.0779253403705} Pt29 1.0 29 1 78 {} {0.750005553678 6.98231620505e-06 0.0779255791519} Pt30 1.0 30 1 78 {} {0.499968720422 0.250011240182 0.0779298343501} Pt31 1.0 31 1 78 {} {-5.5464068549e-06 8.42249494231e-06 0.0779236564276} Pt32 1.0 32 1 78 {} {0.332587734907 0.333073383445 0.156114998628} Pt33 1.0 33 1 78 {} {0.0841730613285 0.582046718625 0.15631477594} Pt34 1.0 34 1 78 {} {0.0844416233578 0.333472027646 0.156606983717} Pt35 1.0 35 1 78 {} {0.833594272666 0.582908016027 0.155689603947} Pt36 1.0 36 1 78 {} {0.584089136883 0.0829330849915 0.155460414531} Pt37 1.0 37 1 78 {} {0.584001613375 0.832783336823 0.155609680027} Pt38 1.0 38 1 78 {} {0.333938615768 0.0823658034893 0.155602733211} Pt39 1.0 39 1 78 {} {0.834021661533 0.832900152271 0.155428891609} Pt40 1.0 40 1 78 {} {0.583873336107 0.582536714216 0.155728535331} Pt41 1.0 41 1 78 {} {0.584529933137 0.332149333879 0.155246124797} Pt42 1.0 42 1 78 {} {0.333789932212 0.583266040235 0.155475666534} Pt43 1.0 43 1 78 {} {0.834171341965 0.33255897834 0.155452706667} Pt44 1.0 44 1 78 {} {0.333676658181 0.832763191447 0.155657489174} Pt45 1.0 45 1 78 {} {0.0834788506005 0.0830328799539 0.155436061703} Pt46 1.0 46 1 78 {} {0.0832695818575 0.833199903352 0.155349979101} Pt47 1.0 47 1 78 {} {0.833860305721 0.0827429621628 0.1558243121} Pt48 1.0 48 1 78 {} {0.419973394286 0.415128516419 0.233403211077} Pt49 1.0 49 1 78 {} {0.419694082556 0.162987707155 0.23452021878} Pt50 1.0 50 1 78 {} {0.167825624186 0.414677982053 0.237012701437} Pt51 1.0 51 1 78 {} {0.668171018593 0.165052079449 0.235224483526} Pt52 1.0 52 1 78 {} {0.167665648485 0.667497637768 0.234450696798} Pt53 1.0 53 1 78 {} {0.917550520723 0.915583954973 0.234992930378} Pt54 1.0 54 1 78 {} {0.915776944803 0.667083971263 0.234748747853} Pt55 1.0 55 1 78 {} {0.667919900358 0.915239572658 0.234897447258} Pt56 1.0 56 1 78 {} {0.167931008586 0.163107652647 0.234614560375} Pt57 1.0 57 1 78 {} {0.915518560769 0.415639397985 0.234756294484} Pt58 1.0 58 1 78 {} {0.91754905319 0.165327972753 0.234977770533} Pt59 1.0 59 1 78 {} {0.668006871609 0.415341746469 0.235056990837} Pt60 1.0 60 1 78 {} {0.418039172519 0.914680606923 0.234937468485} Pt61 1.0 61 1 78 {} {0.417930094775 0.665625777321 0.23534588528} Pt62 1.0 62 1 78 {} {0.167672034916 0.915289249714 0.234873683064} Pt63 1.0 63 1 78 {} {0.667200583559 0.66560000165 0.235024736548} Pt64 1.0 64 1 1 {} {0.474792731937 0.352894637675 0.330710074621} H1 1.0 65 1 1 {} {0.396272013734 0.509184510858 0.318541494052} H2 1.0 66 1 1 {} {0.252098474407 0.431267489598 0.323263972765} H3 1.0 67 1 1 {} {0.0860156587507 0.511181775628 0.320816889137} H4 1.0 68 1 8 {} {0.391216944107 0.440774752261 0.338750008743} O1 1.0 69 1 8 {} {0.169194007464 0.422086821183 0.313787346077} O2 1.0 70 1 8 {} {0.531491102534 0.464642466746 0.403867126764} O3 1.0 71 1 8 {} {0.284690191745 0.592901930199 0.430430983389} O4 1.0 72 1 16 {} {0.397705421956 0.476064327645 0.409446802485} 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 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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