./iterations/neb0_image02_iter39.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_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 {} {0.661653503027 0.663594053345 0.000718389553084} Pt1 1.0 1 1 78 {} {0.411801937723 0.91346113973 0.000518985587211} Pt2 1.0 2 1 78 {} {0.411859058399 0.663643468245 0.000803958921058} Pt3 1.0 3 1 78 {} {0.161779739487 0.913554931746 0.000653943617262} Pt4 1.0 4 1 78 {} {0.911956898295 0.413349197605 0.000793389293309} Pt5 1.0 5 1 78 {} {0.911964205113 0.163431286201 0.000853420117055} Pt6 1.0 6 1 78 {} {0.661874007644 0.413520231331 0.000714087209945} Pt7 1.0 7 1 78 {} {0.161797311366 0.16372087568 0.00074886322612} Pt8 1.0 8 1 78 {} {0.911782746761 0.913566940692 0.000792946193978} Pt9 1.0 9 1 78 {} {0.911611183761 0.663536040217 0.000713059740435} Pt10 1.0 10 1 78 {} {0.661783106557 0.913429819001 0.000680519851032} Pt11 1.0 11 1 78 {} {0.161809701648 0.663603230732 0.000766477377529} Pt12 1.0 12 1 78 {} {0.66195659727 0.163322790987 0.000790206961021} Pt13 1.0 13 1 78 {} {0.411917125545 0.413426103554 0.000739315911725} Pt14 1.0 14 1 78 {} {0.411757154606 0.163386396421 0.000833810233217} Pt15 1.0 15 1 78 {} {0.161798156234 0.413372981899 0.00078716217214} Pt16 1.0 16 1 78 {} {0.745224195578 0.746479295935 0.0796415887999} Pt17 1.0 17 1 78 {} {0.745308995844 0.49655052527 0.0796492758127} Pt18 1.0 18 1 78 {} {0.495337209812 0.746644052588 0.0797650573304} Pt19 1.0 19 1 78 {} {-0.00442488207283 0.49641190191 0.0797649272889} Pt20 1.0 20 1 78 {} {0.495291544826 -0.00344378479467 0.0796591031098} Pt21 1.0 21 1 78 {} {0.245590563461 0.247022003622 0.0801096576225} Pt22 1.0 22 1 78 {} {0.245426760143 -0.00319077426169 0.0794859424485} Pt23 1.0 23 1 78 {} {-0.00406600531981 0.246909633582 0.0799612303227} Pt24 1.0 24 1 78 {} {0.495405610115 0.496460784809 0.0796697474492} Pt25 1.0 25 1 78 {} {0.245488495155 0.746514982123 0.0796261000036} Pt26 1.0 26 1 78 {} {0.24545441918 0.496437010201 0.0796005870603} Pt27 1.0 27 1 78 {} {-0.00467177700114 0.746306837485 0.0795541470363} Pt28 1.0 28 1 78 {} {0.74533869886 0.246660785788 0.0797291820585} Pt29 1.0 29 1 78 {} {0.74508808078 -0.0032800364468 0.0797596209419} Pt30 1.0 30 1 78 {} {0.495036594617 0.246748201335 0.0797587067689} Pt31 1.0 31 1 78 {} {-0.00459516157844 -0.00339420987766 0.0797512905443} Pt32 1.0 32 1 78 {} {0.32915117409 0.329839463013 0.157820897801} Pt33 1.0 33 1 78 {} {0.0787580002039 0.579600785764 0.157068599441} Pt34 1.0 34 1 78 {} {0.079611322845 0.329673448254 0.158099192272} Pt35 1.0 35 1 78 {} {0.828517097599 0.579103971445 0.157230047161} Pt36 1.0 36 1 78 {} {0.578869744161 0.0796839275685 0.157567650301} Pt37 1.0 37 1 78 {} {0.578912472336 0.82950367252 0.157362584157} Pt38 1.0 38 1 78 {} {0.328970975366 0.079189269675 0.157417305968} Pt39 1.0 39 1 78 {} {0.828625287668 0.830148479751 0.157139330499} Pt40 1.0 40 1 78 {} {0.579106977969 0.579005931051 0.157516531159} Pt41 1.0 41 1 78 {} {0.57984450614 0.328675013849 0.157196934915} Pt42 1.0 42 1 78 {} {0.329517871409 0.579843564904 0.156920006952} Pt43 1.0 43 1 78 {} {0.829519475064 0.328972803377 0.157298317623} Pt44 1.0 44 1 78 {} {0.328505314955 0.829970522684 0.157205068551} Pt45 1.0 45 1 78 {} {0.0788786463421 0.079758533221 0.157405668119} Pt46 1.0 46 1 78 {} {0.0783206614706 0.830542420984 0.157042445678} Pt47 1.0 47 1 78 {} {0.828848647168 0.079803586966 0.157532737388} Pt48 1.0 48 1 78 {} {0.412940894331 0.411612748077 0.234869505205} Pt49 1.0 49 1 78 {} {0.412913826254 0.160479395782 0.236681587691} Pt50 1.0 50 1 78 {} {0.15994445224 0.413701481716 0.236799839378} Pt51 1.0 51 1 78 {} {0.663433350592 0.161296856572 0.237066369463} Pt52 1.0 52 1 78 {} {0.161667683564 0.665686225244 0.23459355636} Pt53 1.0 53 1 78 {} {0.911902217138 0.91291263292 0.236705073862} Pt54 1.0 54 1 78 {} {0.909922146969 0.663926806027 0.235525229765} Pt55 1.0 55 1 78 {} {0.662130380071 0.912428548213 0.236586631069} Pt56 1.0 56 1 78 {} {0.162707523251 0.161397354348 0.236706435058} Pt57 1.0 57 1 78 {} {0.911643956511 0.412253805081 0.23669289097} Pt58 1.0 58 1 78 {} {0.912686436844 0.162008311285 0.236672830957} Pt59 1.0 59 1 78 {} {0.664736419688 0.411823027991 0.236357118095} Pt60 1.0 60 1 78 {} {0.412632250606 0.912092706248 0.236606237339} Pt61 1.0 61 1 78 {} {0.413518824469 0.664899648585 0.236192132642} Pt62 1.0 62 1 78 {} {0.162720402629 0.912907995965 0.236603195504} Pt63 1.0 63 1 78 {} {0.662267847988 0.662168701442 0.236695251391} Pt64 1.0 64 1 1 {} {0.53211361026 0.388078741289 0.318058460448} H1 1.0 65 1 1 {} {0.444104861082 0.548768341656 0.31112020519} H2 1.0 66 1 1 {} {0.255558155432 0.486786548873 0.323899183235} H3 1.0 67 1 1 {} {0.108052353014 0.615662494972 0.3223021326} H4 1.0 68 1 8 {} {0.436815055751 0.464802207559 0.315142535588} O1 1.0 69 1 8 {} {0.157527382925 0.514261885088 0.318889212433} O2 1.0 70 1 8 {} {0.585690443957 0.416753929339 0.388134866818} O3 1.0 71 1 8 {} {0.321124219387 0.543530543944 0.40042776098} O4 1.0 72 1 16 {} {0.458115528151 0.421006404407 0.401235119877} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}} @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 50 32 0 0 49 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 31 22 0 0 22 20 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 50 {0 0 0} 0 8 32 49 {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 31 {-1 0 0} 0 18 22 20 {0 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} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 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