./iterations/neb1_max2_image04_iter9.sci output for 564: 4940072_SO2_t_3991047
Status: running#MD System 2.0 @Title neb1_max2_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 {} {0.660740859333 0.663054666722 0.000706814088638} Pt1 1.0 1 1 78 {} {0.410970019659 0.913072931793 0.000540476455413} Pt2 1.0 2 1 78 {} {0.410944199417 0.663141318519 0.000758564739058} Pt3 1.0 3 1 78 {} {0.160769006765 0.91310275822 0.00096797019239} Pt4 1.0 4 1 78 {} {0.910698067166 0.412929360938 0.000741657082243} Pt5 1.0 5 1 78 {} {0.911093464289 0.162722089913 0.00106354206087} Pt6 1.0 6 1 78 {} {0.661007791689 0.412934064382 0.000839784571433} Pt7 1.0 7 1 78 {} {0.16099656851 0.162965839041 0.000707532718148} Pt8 1.0 8 1 78 {} {0.910797922396 0.913045212976 0.00110971675482} Pt9 1.0 9 1 78 {} {0.910509273293 0.663209193894 0.000597671928865} Pt10 1.0 10 1 78 {} {0.660720419999 0.912993232094 0.000779759681206} Pt11 1.0 11 1 78 {} {0.160765602669 0.663125550576 0.00062356432291} Pt12 1.0 12 1 78 {} {0.66099782657 0.162718739254 0.000935345071191} Pt13 1.0 13 1 78 {} {0.411140340735 0.412807902957 0.000742893613774} Pt14 1.0 14 1 78 {} {0.411017613791 0.162806588234 0.000891263872153} Pt15 1.0 15 1 78 {} {0.160915080179 0.41284391369 0.000599625099299} Pt16 1.0 16 1 78 {} {0.744333942094 0.745853216054 0.0797866423963} Pt17 1.0 17 1 78 {} {0.744685789055 0.495495167223 0.0798294597309} Pt18 1.0 18 1 78 {} {0.494447561427 0.746154990611 0.0796901326402} Pt19 1.0 19 1 78 {} {-0.00565380684223 0.49574799647 0.0794062783364} Pt20 1.0 20 1 78 {} {0.49456975358 -0.00426472890163 0.0799710715927} Pt21 1.0 21 1 78 {} {0.244756213853 0.245888102328 0.0798443278936} Pt22 1.0 22 1 78 {} {0.244626389533 -0.00377842885063 0.079695715981} Pt23 1.0 23 1 78 {} {-0.00499655602957 0.245415277858 0.0799091526682} Pt24 1.0 24 1 78 {} {0.494641704227 0.495729210217 0.0796365430505} Pt25 1.0 25 1 78 {} {0.244284950263 0.745817281302 0.0796872427338} Pt26 1.0 26 1 78 {} {0.244560785814 0.495544775145 0.0794206321911} Pt27 1.0 27 1 78 {} {-0.00547626988098 0.745620711382 0.0797833502243} Pt28 1.0 28 1 78 {} {0.744967687912 0.245244583289 0.0799345244259} Pt29 1.0 29 1 78 {} {0.74436079305 -0.00429287311073 0.0801050339899} Pt30 1.0 30 1 78 {} {0.49460574155 0.245651531149 0.0799422848983} Pt31 1.0 31 1 78 {} {-0.00511095582736 -0.00490392378776 0.0803997892954} Pt32 1.0 32 1 78 {} {0.328487333812 0.328250516116 0.157472067244} Pt33 1.0 33 1 78 {} {0.0777931248021 0.578189447389 0.156742950028} Pt34 1.0 34 1 78 {} {0.0777578468923 0.328178075462 0.157360770211} Pt35 1.0 35 1 78 {} {0.827892324452 0.578038242472 0.157287144055} Pt36 1.0 36 1 78 {} {0.578112771994 0.0786605406744 0.157909338435} Pt37 1.0 37 1 78 {} {0.577964848264 0.828632318929 0.157722479659} Pt38 1.0 38 1 78 {} {0.327823907088 0.0789768083433 0.157737683028} Pt39 1.0 39 1 78 {} {0.827701742536 0.829222477337 0.157563850481} Pt40 1.0 40 1 78 {} {0.578688969945 0.578300065508 0.157220538982} Pt41 1.0 41 1 78 {} {0.579341376979 0.328031406809 0.157338030052} Pt42 1.0 42 1 78 {} {0.328080464617 0.578612197283 0.156844126391} Pt43 1.0 43 1 78 {} {0.828917392468 0.327437332354 0.157658926701} Pt44 1.0 44 1 78 {} {0.327198788423 0.83022274446 0.15708750756} Pt45 1.0 45 1 78 {} {0.0779241916178 0.0785279599088 0.157923458565} Pt46 1.0 46 1 78 {} {0.0783673860848 0.827973565971 0.15812078591} Pt47 1.0 47 1 78 {} {0.828474172695 0.0782066195976 0.158061090435} Pt48 1.0 48 1 78 {} {0.412714498226 0.409845610915 0.235502724513} Pt49 1.0 49 1 78 {} {0.411650499814 0.160477927199 0.237022729811} Pt50 1.0 50 1 78 {} {0.160058119634 0.410038549599 0.235415915042} Pt51 1.0 51 1 78 {} {0.661913731655 0.160904874994 0.237145181617} Pt52 1.0 52 1 78 {} {0.161459072641 0.661012044889 0.235888325578} Pt53 1.0 53 1 78 {} {0.910932905107 0.911595351061 0.237286371015} Pt54 1.0 54 1 78 {} {0.909438226028 0.662120215618 0.235483257271} Pt55 1.0 55 1 78 {} {0.661146581141 0.911661947188 0.23707432252} Pt56 1.0 56 1 78 {} {0.161168317557 0.160802944075 0.237017127698} Pt57 1.0 57 1 78 {} {0.910845171124 0.411211717657 0.236768486895} Pt58 1.0 58 1 78 {} {0.911489594559 0.161097488811 0.237334201133} Pt59 1.0 59 1 78 {} {0.662643352511 0.411064954261 0.236683978367} Pt60 1.0 60 1 78 {} {0.411331778578 0.912038179703 0.236902528414} Pt61 1.0 61 1 78 {} {0.411937725385 0.66355857402 0.234954516984} Pt62 1.0 62 1 78 {} {0.161464310319 0.912020105046 0.237099161283} Pt63 1.0 63 1 78 {} {0.661404625069 0.661786860393 0.236848112726} Pt64 1.0 64 1 1 {} {0.566411988634 0.373847962492 0.326967327642} H1 1.0 65 1 1 {} {0.457139962413 0.558673529365 0.299613271875} H2 1.0 66 1 1 {} {0.248130088346 0.50462032743 0.330050481374} H3 1.0 67 1 1 {} {0.102920956366 0.645993199633 0.329353795444} H4 1.0 68 1 8 {} {0.428532547 0.537219505137 0.333389403715} O1 1.0 69 1 8 {} {0.150663301489 0.549701145239 0.31695437118} O2 1.0 70 1 8 {} {0.608017794831 0.348432375877 0.367796026859} O3 1.0 71 1 8 {} {0.325897792918 0.479013754801 0.392243998239} O4 1.0 72 1 16 {} {0.468636773247 0.463723719473 0.395286663264} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}} @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 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 7 5 0 0 21 7 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 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 5 0 0 31 23 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 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 5 {-1 0 0} 0 46 7 21 {0 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 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69 {0 0 0} 0 330 42 26 {0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {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 0} 0 340 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