./iterations/neb0_image04_iter39.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 {} {0.66017462563 0.662545672512 0.00114785519822} Pt1 1.0 1 1 78 {} {0.410315794872 0.912656658592 0.000995373962726} Pt2 1.0 2 1 78 {} {0.410386088663 0.662622353394 0.00130698625668} Pt3 1.0 3 1 78 {} {0.160253626208 0.912573761632 0.00136296856071} Pt4 1.0 4 1 78 {} {0.910215936659 0.412465893389 0.00121760554873} Pt5 1.0 5 1 78 {} {0.910475039979 0.162429024869 0.0012525989074} Pt6 1.0 6 1 78 {} {0.660328097955 0.412613649668 0.00120636443301} Pt7 1.0 7 1 78 {} {0.160215239145 0.162563334784 0.000944041624795} Pt8 1.0 8 1 78 {} {0.91036557744 0.912593572621 0.00149668308268} Pt9 1.0 9 1 78 {} {0.910087522895 0.662671174431 0.00117266515982} Pt10 1.0 10 1 78 {} {0.660128880331 0.912620499331 0.00120650889753} Pt11 1.0 11 1 78 {} {0.160399650386 0.662528621375 0.0012555303529} Pt12 1.0 12 1 78 {} {0.66030398245 0.162510074706 0.00120875225533} Pt13 1.0 13 1 78 {} {0.41045278071 0.412518283997 0.00139007723013} Pt14 1.0 14 1 78 {} {0.410348999188 0.162430257986 0.0012303682162} Pt15 1.0 15 1 78 {} {0.160367069924 0.412429356067 0.00119840191641} Pt16 1.0 16 1 78 {} {0.743648882104 0.745594064951 0.0800710351165} Pt17 1.0 17 1 78 {} {0.743520197008 0.495482080671 0.0802355282202} Pt18 1.0 18 1 78 {} {0.493516173673 0.745830856289 0.080150648243} Pt19 1.0 19 1 78 {} {-0.00629303786253 0.495603739995 0.0798928508964} Pt20 1.0 20 1 78 {} {0.493747644724 -0.0045034142748 0.080189376171} Pt21 1.0 21 1 78 {} {0.24386822679 0.245422703861 0.0800095282885} Pt22 1.0 22 1 78 {} {0.24394447274 -0.00445650956681 0.0799920961898} Pt23 1.0 23 1 78 {} {-0.00601612631634 0.245209700563 0.0801472885429} Pt24 1.0 24 1 78 {} {0.493575362892 0.495777594944 0.0803530953746} Pt25 1.0 25 1 78 {} {0.243669208187 0.745389654591 0.0804382238062} Pt26 1.0 26 1 78 {} {0.24383186812 0.495555160605 0.0801789721284} Pt27 1.0 27 1 78 {} {-0.00586524611802 0.74533540979 0.0803341512633} Pt28 1.0 28 1 78 {} {0.744045915651 0.24534989682 0.0801487093803} Pt29 1.0 29 1 78 {} {0.743714667707 -0.00446547083673 0.0802500296998} Pt30 1.0 30 1 78 {} {0.493775330312 0.245552980686 0.0802557308045} Pt31 1.0 31 1 78 {} {-0.00557678615481 -0.00556551094781 0.0806739635667} Pt32 1.0 32 1 78 {} {0.328133329029 0.327951186017 0.157737528113} Pt33 1.0 33 1 78 {} {0.0770969320823 0.57785123779 0.157376500573} Pt34 1.0 34 1 78 {} {0.0766318808668 0.327726326227 0.157387970858} Pt35 1.0 35 1 78 {} {0.826921363725 0.577779184466 0.157529998068} Pt36 1.0 36 1 78 {} {0.577604449304 0.0786088282876 0.157922722429} Pt37 1.0 37 1 78 {} {0.577408408279 0.828101493278 0.157835040035} Pt38 1.0 38 1 78 {} {0.327270375427 0.0782706071104 0.157777646724} Pt39 1.0 39 1 78 {} {0.826983597237 0.828944507544 0.157764030036} Pt40 1.0 40 1 78 {} {0.577405218479 0.57782368809 0.1580640522} Pt41 1.0 41 1 78 {} {0.578351398588 0.328112392784 0.157977769835} Pt42 1.0 42 1 78 {} {0.327639693181 0.577912771267 0.158052196621} Pt43 1.0 43 1 78 {} {0.826973534897 0.328054887101 0.15807002541} Pt44 1.0 44 1 78 {} {0.327363063193 0.828401012867 0.157864126053} Pt45 1.0 45 1 78 {} {0.0771358298068 0.0779157831507 0.157844066036} Pt46 1.0 46 1 78 {} {0.0783498110809 0.826489622585 0.159024632631} Pt47 1.0 47 1 78 {} {0.827618541861 0.0781855517076 0.157996448975} Pt48 1.0 48 1 78 {} {0.413791220089 0.408066474155 0.236834387611} Pt49 1.0 49 1 78 {} {0.411732371979 0.159732726799 0.237034997744} Pt50 1.0 50 1 78 {} {0.160556288845 0.406694984029 0.235021479777} Pt51 1.0 51 1 78 {} {0.661317173269 0.160531159946 0.237547463028} Pt52 1.0 52 1 78 {} {0.161693788651 0.658722337352 0.236873025329} Pt53 1.0 53 1 78 {} {0.909773600454 0.911687448595 0.237297981394} Pt54 1.0 54 1 78 {} {0.908080750589 0.661552515765 0.235697360721} Pt55 1.0 55 1 78 {} {0.660221703265 0.911374021201 0.237002348554} Pt56 1.0 56 1 78 {} {0.160982198907 0.159509693609 0.236946847879} Pt57 1.0 57 1 78 {} {0.909932730702 0.410519192903 0.23704828733} Pt58 1.0 58 1 78 {} {0.910728253118 0.160730278497 0.237165525409} Pt59 1.0 59 1 78 {} {0.661405030852 0.410188428187 0.238203031022} Pt60 1.0 60 1 78 {} {0.411154911411 0.910397965365 0.236973365904} Pt61 1.0 61 1 78 {} {0.411854610255 0.66089078888 0.236702967873} Pt62 1.0 62 1 78 {} {0.161378864024 0.911357853254 0.237212532654} Pt63 1.0 63 1 78 {} {0.660514811096 0.660621232512 0.237082918418} Pt64 1.0 64 1 1 {} {0.600856277023 0.339892224746 0.326124361968} H1 1.0 65 1 1 {} {0.45208476319 0.560798056878 0.308615046266} H2 1.0 66 1 1 {} {0.243371228393 0.50491087964 0.328354604483} H3 1.0 67 1 1 {} {0.115315570775 0.656288763897 0.327864087942} H4 1.0 68 1 8 {} {0.427673714533 0.5931651587 0.341291249447} O1 1.0 69 1 8 {} {0.155546132568 0.568438687159 0.311701517231} O2 1.0 70 1 8 {} {0.595954151513 0.344614480683 0.360369640149} O3 1.0 71 1 8 {} {0.345648371488 0.449746957988 0.380156040324} O4 1.0 72 1 16 {} {0.459782571627 0.479872930159 0.381521538725} 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 23 21 14 {0 0 0} 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{0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 20 {0 0 0} 0 295 16 19 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 60 37 {0 0 0} 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 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