iterations/neb0_image01_iter63.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminated#MD System 2.0 @Title neb0_image01 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} {0.202857311274 0.529169493727 0.304941099055} C1 1 1 14 {} {0.25648389768 0.49142968876 0.263173682326} Si1 2 1 14 {} {0.155939082634 0.537534503197 0.224451875347} Si2 3 1 8 {} {0.268790885119 0.52337134867 0.164496811932} O1 4 1 8 {} {0.296856607286 0.511727415107 0.333275688145} O2 5 1 6 {} {0.254210131284 0.398304652777 0.257071011059} C2 6 1 6 {} {0.12406383852 0.458116973573 0.207050048477} C3 7 1 8 {} {0.180015334058 0.563190153585 0.129767098885} O3 8 1 8 {} {0.120910458461 0.598502229403 0.253228080877} O4 9 1 14 {} {0.348122284983 0.541344667783 0.33971623866} Si3 10 1 7 {} {0.383012828963 0.478858247545 0.382121155553} N1 11 1 14 {} {0.437353882958 0.476700333189 0.341098514848} Si4 12 1 14 {} {0.362468172815 0.424207273992 0.464216080674} Si5 13 1 7 {} {0.332840727743 0.461470137402 0.549449817062} N2 14 1 7 {} {0.459832014349 0.556058496627 0.347749474131} N3 15 1 1 {} {0.191051781329 0.50116528565 0.363745999048} H1 16 1 1 {} {0.210702526933 0.580130598877 0.328515414743} H2 17 1 1 {} {0.243534046877 0.545062610657 0.134730834947} H3 18 1 1 {} {0.248918722297 0.37530181549 0.322860128052} H4 19 1 1 {} {0.285870256767 0.379026503825 0.230372725026} H5 20 1 1 {} {0.227416985815 0.381448533321 0.21226592597} H6 21 1 1 {} {0.097645324142 0.46480793882 0.156885381242} H7 22 1 1 {} {0.108309799959 0.44078984581 0.269238992371} H8 23 1 1 {} {0.146102672628 0.417839566311 0.183496371114} H9 24 1 1 {} {0.161453544776 0.586988323144 0.0871874916575} H10 25 1 1 {} {0.0922104192752 0.585447897766 0.278201821095} H11 26 1 1 {} {0.364800596982 0.561817071261 0.250404267581} H12 27 1 1 {} {0.346397225205 0.60001837221 0.400924125939} H13 28 1 1 {} {0.461033838772 0.42358981907 0.392976686831} H14 29 1 1 {} {0.439167940126 0.459655887993 0.2443222067} H15 30 1 1 {} {0.331140978884 0.375148382991 0.423217484945} H16 31 1 1 {} {0.401897140469 0.389871795727 0.503321743466} H17 32 1 1 {} {0.301256922757 0.477503830474 0.537779439597} H18 33 1 1 {} {0.348468147066 0.492700474182 0.593185780971} H19 34 1 1 {} {0.482456430429 0.571288797815 0.300931204038} H20 35 1 1 {} {0.465672782776 0.578585181999 0.40698275238} H21 36 1 6 {} {0.657744678516 0.637529432379 0.507164608267} C4 37 1 14 {} {0.618335745191 0.573130894541 0.460207941568} Si6 38 1 14 {} {0.655472143102 0.72413059478 0.461673090598} Si7 39 1 8 {} {0.615926618606 0.580946831502 0.350433287169} O5 40 1 8 {} {0.638586045935 0.498658485551 0.484729815904} O6 41 1 6 {} {0.561004217988 0.578768839511 0.509023219387} C5 42 1 6 {} {0.607599460967 0.774298539094 0.506022484326} C6 43 1 8 {} {0.652516078791 0.712280037111 0.351221474717} O7 44 1 8 {} {0.702571846621 0.76661817878 0.477508941846} O8 45 1 14 {} {0.648742849013 0.420659706088 0.456512499061} Si8 46 1 7 {} {0.603200035389 0.36853583382 0.473876899045} N4 47 1 14 {} {0.583427265374 0.319578547648 0.385241735304} Si9 48 1 14 {} {0.578509937509 0.363980781918 0.580190087348} Si10 49 1 7 {} {0.613331998149 0.383314550402 0.667451180841} N5 50 1 7 {} {0.618148866508 0.256651051161 0.347288713427} N6 51 1 1 {} {0.654013170307 0.639143360289 0.58033469724} H22 52 1 1 {} {0.691827857134 0.619065026008 0.493916438225} H23 53 1 1 {} {0.628371727014 0.62297610816 0.32803975206} H24 54 1 1 {} {0.560745690957 0.569433898555 0.581311568688} H25 55 1 1 {} {0.539108720111 0.54143425202 0.477540635283} H26 56 1 1 {} {0.546322054681 0.628447334887 0.49730642163} H27 57 1 1 {} {0.606717005529 0.824870671023 0.477163865549} H28 58 1 1 {} {0.610116204906 0.779654223349 0.578940397437} H29 59 1 1 {} {0.575386382677 0.750248015586 0.491856080081} H30 60 1 1 {} {0.65985493259 0.749947533294 0.313246807961} H31 61 1 1 {} {0.702959047452 0.800525885633 0.523397193956} H32 62 1 1 {} {0.66025969023 0.415594713378 0.359779505174} H33 63 1 1 {} {0.687794871071 0.399711858628 0.511295546359} H34 64 1 1 {} {0.541595619257 0.288040864912 0.418209363198} H35 65 1 1 {} {0.575381673379 0.362420073827 0.305528350321} H36 66 1 1 {} {0.54065989715 0.412294124441 0.586800905948} H37 67 1 1 {} {0.562050457058 0.294045057454 0.591426228156} H38 68 1 1 {} {0.619870865148 0.432296049195 0.681254492209} H39 69 1 1 {} {0.640592021632 0.354771832197 0.680697304816} H40 70 1 1 {} {0.64237290275 0.26723365464 0.302363885321} H41 71 1 1 {} {0.627293749773 0.217892168221 0.387499417513} H42 72 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} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 56 41 0 0 50 47 0 0 2 0 0 0 58 42 0 0 44 38 0 0 70 50 0 0 69 49 0 0 34 14 0 0 48 46 0 0 52 36 0 0 6 2 0 0 49 48 0 0 62 45 0 0 21 6 0 0 7 2 0 0 22 6 0 0 8 2 0 0 27 9 0 0 33 13 0 0 37 36 0 0 23 6 0 0 59 42 0 0 12 10 0 0 54 41 0 0 51 36 0 0 61 44 0 0 16 0 0 0 19 5 0 0 20 5 0 0 13 12 0 0 1 0 0 0 43 38 0 0 10 9 0 0 68 49 0 0 53 39 0 0 3 1 0 0 47 46 0 0 60 43 0 0 4 1 0 0 18 5 0 0 5 1 0 0 67 48 0 0 26 9 0 0 32 13 0 0 46 45 0 0 17 3 0 0 11 10 0 0 9 4 0 0 15 0 0 0 25 8 0 0 31 12 0 0 42 38 0 0 64 47 0 0 24 7 0 0 29 11 0 0 40 37 0 0 39 37 0 0 41 37 0 0 66 48 0 0 57 42 0 0 38 36 0 0 65 47 0 0 30 12 0 0 28 11 0 0 71 50 0 0 45 40 0 0 35 14 0 0 55 41 0 0 14 11 0 0 63 45 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 56 41 {0 0 0} 0 1 47 50 {0 0 0} 0 2 0 2 {0 0 0} 0 3 58 42 {0 0 0} 0 4 38 44 {0 0 0} 0 5 50 70 {0 0 0} 0 6 49 69 {0 0 0} 0 7 14 34 {0 0 0} 0 8 46 48 {0 0 0} 0 9 36 52 {0 0 0} 0 10 2 6 {0 0 0} 0 11 48 49 {0 0 0} 0 12 45 62 {0 0 0} 0 13 21 6 {0 0 0} 0 14 7 2 {0 0 0} 0 15 22 6 {0 0 0} 0 16 8 2 {0 0 0} 0 17 9 27 {0 0 0} 0 18 13 33 {0 0 0} 0 19 36 37 {0 0 0} 0 20 23 6 {0 0 0} 0 21 59 42 {0 0 0} 0 22 10 12 {0 0 0} 0 23 41 54 {0 0 0} 0 24 51 36 {0 0 0} 0 25 44 61 {0 0 0} 0 26 0 16 {0 0 0} 0 27 5 19 {0 0 0} 0 28 5 20 {0 0 0} 0 29 12 13 {0 0 0} 0 30 0 1 {0 0 0} 0 31 38 43 {0 0 0} 0 32 10 9 {0 0 0} 0 33 49 68 {0 0 0} 0 34 39 53 {0 0 0} 0 35 3 1 {0 0 0} 0 36 46 47 {0 0 0} 0 37 43 60 {0 0 0} 0 38 4 1 {0 0 0} 0 39 18 5 {0 0 0} 0 40 1 5 {0 0 0} 0 41 48 67 {0 0 0} 0 42 9 26 {0 0 0} 0 43 13 32 {0 0 0} 0 44 45 46 {0 0 0} 0 45 3 17 {0 0 0} 0 46 10 11 {0 0 0} 0 47 4 9 {0 0 0} 0 48 15 0 {0 0 0} 0 49 8 25 {0 0 0} 0 50 12 31 {0 0 0} 0 51 38 42 {0 0 0} 0 52 64 47 {0 0 0} 0 53 7 24 {0 0 0} 0 54 11 29 {0 0 0} 0 55 40 37 {0 0 0} 0 56 39 37 {0 0 0} 0 57 37 41 {0 0 0} 0 58 66 48 {0 0 0} 0 59 42 57 {0 0 0} 0 60 38 36 {0 0 0} 0 61 65 47 {0 0 0} 0 62 30 12 {0 0 0} 0 63 28 11 {0 0 0} 0 64 50 71 {0 0 0} 0 65 45 40 {0 0 0} 0 66 14 35 {0 0 0} 0 67 55 41 {0 0 0} 0 68 11 14 {0 0 0} 0 69 63 45 {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