iterations/neb1_max1_image02_iter6.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_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 {} {0.665598748136 0.666062358162 -0.000104484076286} Pt1 1.0 1 1 78 {} {0.415698447604 0.915965907652 -0.000147500885679} Pt2 1.0 2 1 78 {} {0.415691459166 0.666084949422 -0.000123643829966} Pt3 1.0 3 1 78 {} {0.165626431135 0.9160928718 -0.000217067559621} Pt4 1.0 4 1 78 {} {0.915683785913 0.415995683445 2.44979511699e-05} Pt5 1.0 5 1 78 {} {0.915632553384 0.166073283389 -0.000123243867476} Pt6 1.0 6 1 78 {} {0.665726315309 0.415976791086 -0.000166713279842} Pt7 1.0 7 1 78 {} {0.165662292537 0.166093950989 5.55840328386e-05} Pt8 1.0 8 1 78 {} {0.91554852975 0.916123504159 -0.000215412119901} Pt9 1.0 9 1 78 {} {0.915583736845 0.666034712969 -7.63070464692e-05} Pt10 1.0 10 1 78 {} {0.665655156476 0.91600431912 -0.000171962381444} Pt11 1.0 11 1 78 {} {0.1655993832 0.666078331661 -0.00014270865973} Pt12 1.0 12 1 78 {} {0.66576066966 0.165935568071 -0.000141993284928} Pt13 1.0 13 1 78 {} {0.415701647932 0.415948786486 -0.000146560848305} Pt14 1.0 14 1 78 {} {0.415667598472 0.165952659924 -3.59629449721e-06} Pt15 1.0 15 1 78 {} {0.165624303401 0.415959077277 1.61473900385e-05} Pt16 1.0 16 1 78 {} {0.749085918896 0.749190116676 0.0783249035408} Pt17 1.0 17 1 78 {} {0.749149139272 0.499307808278 0.0783414639197} Pt18 1.0 18 1 78 {} {0.499128251208 0.749252015131 0.0783809821117} Pt19 1.0 19 1 78 {} {-0.000687106238304 0.499159287519 0.078593896521} Pt20 1.0 20 1 78 {} {0.499039986257 -0.000766319292416 0.0783422115124} Pt21 1.0 21 1 78 {} {0.249009781447 0.249534451795 0.078683636317} Pt22 1.0 22 1 78 {} {0.249165672541 -0.000624648254968 0.0782974711708} Pt23 1.0 23 1 78 {} {-0.000553658922145 0.249585740379 0.0785719485507} Pt24 1.0 24 1 78 {} {0.499131858126 0.499248647448 0.07820069344} Pt25 1.0 25 1 78 {} {0.249068645249 0.74937786788 0.0781950212205} Pt26 1.0 26 1 78 {} {0.249021704132 0.499218542004 0.0783550408165} Pt27 1.0 27 1 78 {} {-0.00089438037215 0.749124919463 0.0782361454673} Pt28 1.0 28 1 78 {} {0.749213119462 0.249287461784 0.0783169622028} Pt29 1.0 29 1 78 {} {0.749007832492 -0.000605611709532 0.0782993712161} Pt30 1.0 30 1 78 {} {0.498785424035 0.249375863698 0.0783351663173} Pt31 1.0 31 1 78 {} {-0.000986598843707 -0.000425206001124 0.0782134292717} Pt32 1.0 32 1 78 {} {0.331547629871 0.332593904462 0.156525820954} Pt33 1.0 33 1 78 {} {0.0829921330385 0.581799103197 0.156562295679} Pt34 1.0 34 1 78 {} {0.0835379631723 0.333015774225 0.15732039904} Pt35 1.0 35 1 78 {} {0.832572603864 0.582225471065 0.156141803878} Pt36 1.0 36 1 78 {} {0.582868740285 0.0824207742702 0.155926698584} Pt37 1.0 37 1 78 {} {0.582968201968 0.832200347083 0.156015309508} Pt38 1.0 38 1 78 {} {0.332830138494 0.0818353807893 0.156136573475} Pt39 1.0 39 1 78 {} {0.832881430482 0.832519023096 0.155762996292} Pt40 1.0 40 1 78 {} {0.582997022545 0.581822846221 0.156060236148} Pt41 1.0 41 1 78 {} {0.583478223259 0.331540009791 0.155565027513} Pt42 1.0 42 1 78 {} {0.332789368931 0.582848047503 0.155637355371} Pt43 1.0 43 1 78 {} {0.833385668457 0.331891369812 0.15591574086} Pt44 1.0 44 1 78 {} {0.332511946817 0.832435926636 0.155939681237} Pt45 1.0 45 1 78 {} {0.0825506445514 0.0826709737555 0.155932279899} Pt46 1.0 46 1 78 {} {0.0820856047054 0.833040386359 0.155543701686} Pt47 1.0 47 1 78 {} {0.8328486985 0.0823422818099 0.156152253596} Pt48 1.0 48 1 78 {} {0.417891789632 0.414883005531 0.233374668562} Pt49 1.0 49 1 78 {} {0.417957594222 0.162879062234 0.235042134304} Pt50 1.0 50 1 78 {} {0.165330278602 0.415061995789 0.237420566106} Pt51 1.0 51 1 78 {} {0.666939281099 0.164586158804 0.235531982092} Pt52 1.0 52 1 78 {} {0.166146810034 0.667606371665 0.234409025025} Pt53 1.0 53 1 78 {} {0.916255455381 0.915437877709 0.235268020788} Pt54 1.0 54 1 78 {} {0.91427920321 0.667005277084 0.234994482711} Pt55 1.0 55 1 78 {} {0.666555832061 0.914964614408 0.235262647315} Pt56 1.0 56 1 78 {} {0.166671314436 0.163069725896 0.235341124874} Pt57 1.0 57 1 78 {} {0.914331436396 0.415289919304 0.235380048205} Pt58 1.0 58 1 78 {} {0.916390063497 0.164921749828 0.235394730904} Pt59 1.0 59 1 78 {} {0.666973324613 0.414941324401 0.235262570169} Pt60 1.0 60 1 78 {} {0.416757290041 0.914472645131 0.235335968268} Pt61 1.0 61 1 78 {} {0.416849509484 0.665561518991 0.23543382117} Pt62 1.0 62 1 78 {} {0.166497111682 0.915112000112 0.235158065433} Pt63 1.0 63 1 78 {} {0.666018850428 0.665239207923 0.235406618653} Pt64 1.0 64 1 1 {} {0.49068114733 0.357385645842 0.325711801849} H1 1.0 65 1 1 {} {0.406490156861 0.516463879194 0.316615795071} H2 1.0 66 1 1 {} {0.251799616162 0.440164636264 0.322334705543} H3 1.0 67 1 1 {} {0.0875857468881 0.531107338833 0.319979405356} H4 1.0 68 1 8 {} {0.401640711942 0.441013645765 0.332766066819} O1 1.0 69 1 8 {} {0.165472321323 0.436524606443 0.315369018939} O2 1.0 70 1 8 {} {0.544939494423 0.458711632412 0.404160433855} O3 1.0 71 1 8 {} {0.29013679248 0.590085229643 0.424636476665} O4 1.0 72 1 16 {} {0.414580383996 0.46100503356 0.411049642554} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}} @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 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 29 10 0 0 27 11 0 0 24 6 0 0 27 8 0 0 11 9 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 22 3 0 0 39 36 0 0 31 22 0 0 22 20 0 0 14 12 0 0 21 19 0 0 23 22 0 0 21 14 0 0 14 1 0 0 6 2 0 0 60 38 0 0 59 57 0 0 14 13 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 9 8 0 0 17 16 0 0 32 30 0 0 20 14 0 0 15 13 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 21 7 0 0 29 16 0 0 37 18 0 0 22 1 0 0 2 1 0 0 10 9 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 36 32 0 0 51 36 0 0 31 5 0 0 32 21 0 0 28 5 0 0 58 57 0 0 23 4 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 9 0 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 7 5 0 0 15 11 0 0 62 61 0 0 46 42 0 0 28 24 0 0 58 56 0 0 10 8 0 0 55 53 0 0 27 9 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 12 8 0 0 17 4 0 0 35 34 0 0 15 9 0 0 55 51 0 0 49 36 0 0 28 6 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 16 0 0 0 62 60 0 0 27 16 0 0 54 53 0 0 37 16 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 18 0 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 7 3 0 0 13 11 0 0 43 35 0 0 25 11 0 0 5 4 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 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 45 34 0 0 23 5 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 33 27 0 0 3 2 0 0 19 4 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 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 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 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 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 47 43 0 0 40 24 0 0 43 40 0 0 19 9 0 0 15 7 0 0 56 38 0 0 35 33 0 0 29 8 0 0 33 19 0 0 58 51 0 0 28 12 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 25 2 0 0 63 61 0 0 47 41 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 23 17 0 0 60 44 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 35 19 0 0 31 23 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 36 29 0 0 11 3 0 0 29 12 0 0 33 26 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 46 31 0 0 62 52 0 0 14 10 0 0 53 47 0 0 43 28 0 0 51 49 0 0 11 8 0 0 24 13 0 0 34 32 0 0 30 29 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 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 31 8 0 0 23 7 0 0 62 56 0 0 8 5 0 0 6 4 0 0 18 2 0 0 25 3 0 0 40 17 0 0 7 1 0 0 42 25 0 0 21 20 0 0 31 3 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 26 11 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 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 54 63 {0 0 0} 0 3 46 44 {0 0 0} 0 4 45 47 {-1 0 0} 0 5 32 50 {0 0 0} 0 6 32 49 {0 0 0} 0 7 29 10 {0 0 -1} 0 8 27 11 {1 0 -1} 0 9 24 6 {0 0 -1} 0 10 8 27 {0 0 1} 0 11 11 9 {-1 0 1} 0 12 13 6 {0 0 0} 0 13 57 34 {1 0 0} 0 14 55 36 {0 1 0} 0 15 45 38 {0 0 0} 0 16 37 20 {0 0 0} 0 17 52 33 {0 0 0} 0 18 29 20 {0 0 0} 0 19 22 3 {0 0 -1} 0 20 39 36 {0 1 0} 0 21 22 31 {-1 0 0} 0 22 22 20 {0 0 0} 0 23 14 12 {0 0 -1} 0 24 19 21 {1 0 0} 0 25 22 23 {-1 1 0} 0 26 21 14 {0 0 0} 0 27 1 14 {0 1 1} 0 28 6 2 {0 0 0} 0 29 60 38 {0 1 0} 0 30 57 59 {0 0 0} 0 31 13 14 {0 0 1} 0 32 42 41 {0 0 0} 0 33 19 27 {0 0 0} 0 34 44 38 {0 1 0} 0 35 47 31 {0 -1 0} 0 36 18 22 {0 0 0} 0 37 2 13 {0 0 0} 0 38 39 29 {0 0 0} 0 39 9 8 {0 0 -1} 0 40 17 16 {0 0 0} 0 41 32 30 {0 0 0} 0 42 20 14 {0 1 0} 0 43 15 13 {0 0 -1} 0 44 17 35 {0 0 0} 0 45 46 27 {-1 0 0} 0 46 32 48 {0 0 0} 0 47 24 30 {0 0 0} 0 48 10 16 {0 0 1} 0 49 46 62 {0 0 0} 0 50 7 21 {0 0 0} 0 51 16 29 {0 0 0} 0 52 37 18 {0 0 0} 0 53 22 1 {0 0 -1} 0 54 2 1 {0 0 0} 0 55 10 9 {0 0 1} 0 56 67 69 {0 0 0} 0 57 59 51 {0 0 0} 0 58 45 56 {0 0 0} 0 59 23 43 {0 0 0} 0 60 36 32 {0 0 0} 0 61 36 51 {0 0 0} 0 62 31 5 {0 1 -1} 0 63 21 32 {0 0 0} 0 64 5 28 {0 0 1} 0 65 57 58 {0 0 0} 0 66 4 23 {0 0 0} 0 67 60 56 {0 1 0} 0 68 56 34 {0 0 0} 0 69 42 40 {0 0 0} 0 70 34 21 {0 0 0} 0 71 0 9 {0 0 1} 0 72 26 21 {0 0 0} 0 73 50 54 {-1 0 0} 0 74 8 3 {1 0 0} 0 75 47 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60 37 {0 0 0} 0 328 26 11 {0 0 -1} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 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 57 56 {1 0 0} 0 336 27 31 {0 0 0} 0 337 29 28 {0 1 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 1} 0 340 12 30 {0 0 1} 0 341 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