iterations/neb0_image04_iter56.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_image04 @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 {} {0.660408576736 0.662874116724 0.000857431063725} Pt1 1.0 1 1 78 {} {0.41060520041 0.913009222912 0.000666856514561} Pt2 1.0 2 1 78 {} {0.410628047867 0.663058092841 0.0010681233004} Pt3 1.0 3 1 78 {} {0.160561405264 0.912885897119 0.00129655390073} Pt4 1.0 4 1 78 {} {0.91027390915 0.412820159757 0.000886470302112} Pt5 1.0 5 1 78 {} {0.910797511693 0.162571697771 0.00117450798375} Pt6 1.0 6 1 78 {} {0.660634978731 0.412915330042 0.00105952761145} Pt7 1.0 7 1 78 {} {0.160651272024 0.162684017851 0.000636178779911} Pt8 1.0 8 1 78 {} {0.910612628662 0.912939093007 0.00145705344031} Pt9 1.0 9 1 78 {} {0.910220787529 0.663157762697 0.000804976487876} Pt10 1.0 10 1 78 {} {0.660355055139 0.912962219414 0.000932165992991} Pt11 1.0 11 1 78 {} {0.160622484949 0.663011537808 0.00100300101483} Pt12 1.0 12 1 78 {} {0.660654235635 0.162757979235 0.00106312560302} Pt13 1.0 13 1 78 {} {0.41090204592 0.412764661748 0.00107720289469} Pt14 1.0 14 1 78 {} {0.410729214413 0.162639020524 0.000910548042222} Pt15 1.0 15 1 78 {} {0.160619171397 0.412769839657 0.000691627059014} Pt16 1.0 16 1 78 {} {0.743932098839 0.745745869732 0.079864328504} Pt17 1.0 17 1 78 {} {0.744037277725 0.495336794268 0.080090908533} Pt18 1.0 18 1 78 {} {0.494026009222 0.745994577454 0.0799103498176} Pt19 1.0 19 1 78 {} {-0.00617439856947 0.495586077963 0.0793917418375} Pt20 1.0 20 1 78 {} {0.494155469947 -0.00442448556556 0.0800545069185} Pt21 1.0 21 1 78 {} {0.244205117395 0.245329726321 0.0795908552754} Pt22 1.0 22 1 78 {} {0.244449411646 -0.00437257028271 0.0798923410783} Pt23 1.0 23 1 78 {} {-0.00565054380096 0.244794985166 0.0798839392466} Pt24 1.0 24 1 78 {} {0.494225464232 0.495665438263 0.0800847108106} Pt25 1.0 25 1 78 {} {0.244050528749 0.74542707375 0.0802558691107} Pt26 1.0 26 1 78 {} {0.244243755072 0.495355072979 0.0796415320011} Pt27 1.0 27 1 78 {} {-0.00562387998688 0.745433779291 0.0801585507513} Pt28 1.0 28 1 78 {} {0.744684962831 0.244996434792 0.0801351118882} Pt29 1.0 29 1 78 {} {0.744079273927 -0.00449129491987 0.0802363727924} Pt30 1.0 30 1 78 {} {0.494481464199 0.245359493423 0.0800387727286} Pt31 1.0 31 1 78 {} {-0.00511429810497 -0.00570715569109 0.080762771267} Pt32 1.0 32 1 78 {} {0.328463035009 0.32720299359 0.157183361968} Pt33 1.0 33 1 78 {} {0.0774742108127 0.577482447793 0.156810287009} Pt34 1.0 34 1 78 {} {0.0765947188546 0.32732745492 0.156910587868} Pt35 1.0 35 1 78 {} {0.827301459366 0.577641651114 0.157315594291} Pt36 1.0 36 1 78 {} {0.578068853065 0.0784200902983 0.157947312735} Pt37 1.0 37 1 78 {} {0.577739861283 0.828172055247 0.157790787134} Pt38 1.0 38 1 78 {} {0.327506420973 0.0784013589379 0.157713372746} Pt39 1.0 39 1 78 {} {0.827348985923 0.828917369258 0.157723639077} Pt40 1.0 40 1 78 {} {0.578241702251 0.577697004233 0.157718510677} Pt41 1.0 41 1 78 {} {0.579304553603 0.327654503132 0.157793171427} Pt42 1.0 42 1 78 {} {0.327781602118 0.577502817527 0.157446388194} Pt43 1.0 43 1 78 {} {0.827729477471 0.327318790741 0.158062723152} Pt44 1.0 44 1 78 {} {0.327334623428 0.829086307456 0.157588485124} Pt45 1.0 45 1 78 {} {0.0775690532882 0.0775135124445 0.157992986202} Pt46 1.0 46 1 78 {} {0.0787575769427 0.826242618253 0.159034903681} Pt47 1.0 47 1 78 {} {0.828330453172 0.0776297190163 0.158239652685} Pt48 1.0 48 1 78 {} {0.413735807406 0.407831155832 0.236075089028} Pt49 1.0 49 1 78 {} {0.411732781204 0.159577004051 0.236972151192} Pt50 1.0 50 1 78 {} {0.160633914392 0.407001154156 0.234433104053} Pt51 1.0 51 1 78 {} {0.661913901927 0.160117483588 0.237510756262} Pt52 1.0 52 1 78 {} {0.162239757243 0.658037231227 0.23702076914} Pt53 1.0 53 1 78 {} {0.910528646881 0.910841290567 0.237559013485} Pt54 1.0 54 1 78 {} {0.908834315357 0.661063041975 0.235333234165} Pt55 1.0 55 1 78 {} {0.660736112087 0.911061402048 0.237113354672} Pt56 1.0 56 1 78 {} {0.160934890292 0.159516123133 0.236870929291} Pt57 1.0 57 1 78 {} {0.910201791577 0.410375564165 0.236837510567} Pt58 1.0 58 1 78 {} {0.911071788968 0.160462856804 0.237471125154} Pt59 1.0 59 1 78 {} {0.66155924806 0.410316377884 0.237963623576} Pt60 1.0 60 1 78 {} {0.411297687978 0.910806811906 0.237024809342} Pt61 1.0 61 1 78 {} {0.411971922898 0.66139038262 0.235687703031} Pt62 1.0 62 1 78 {} {0.161376905503 0.911070375025 0.237495963155} Pt63 1.0 63 1 78 {} {0.660806800027 0.660866478607 0.237070714566} Pt64 1.0 64 1 1 {} {0.58483944791 0.351183644093 0.32736431831} H1 1.0 65 1 1 {} {0.454035750608 0.555602849912 0.306047286111} H2 1.0 66 1 1 {} {0.239327562095 0.508864317204 0.331500712334} H3 1.0 67 1 1 {} {0.106258948924 0.654753844454 0.331868766212} H4 1.0 68 1 8 {} {0.430433828288 0.586726016408 0.340088609255} O1 1.0 69 1 8 {} {0.155140351975 0.568788830088 0.313807367418} O2 1.0 70 1 8 {} {0.600844332692 0.342693860337 0.361599457545} O3 1.0 71 1 8 {} {0.343411587648 0.451813435527 0.382641199047} O4 1.0 72 1 16 {} {0.459465286457 0.479496753255 0.383574039794} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}} @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 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 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 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 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 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 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 62 61 0 0 16 0 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 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 28 12 0 0 15 9 0 0 55 51 0 0 49 36 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 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 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 72 68 0 0 45 34 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 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 57 54 0 0 63 40 0 0 25 24 0 0 22 1 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 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 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 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 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 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 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 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 27 11 0 0 24 6 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 26 11 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 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 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 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 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 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 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 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 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 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0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 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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 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 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