./iterations/neb0_image08_iter21.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image08
@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 {} {0.221106663527 0.52576666051 0.335741074652} C1 1 1
14 {} {0.275038245651 0.488819594796 0.294000521838} Si1 2 1
14 {} {0.174446629931 0.534239537312 0.254777110102} Si2 3 1
8 {} {0.28758567417 0.521787699229 0.196062436419} O1 4 1
8 {} {0.314843446311 0.509222508234 0.364891006841} O2 5 1
6 {} {0.273061347009 0.395582661848 0.286936298829} C2 6 1
6 {} {0.142855417843 0.454553590799 0.237007509574} C3 7 1
8 {} {0.198921422294 0.560257829703 0.160502116635} O3 8 1
8 {} {0.139041272705 0.595309097228 0.281750166522} O4 9 1
14 {} {0.366321264518 0.538256269894 0.369666563786} Si3 10 1
7 {} {0.400094180142 0.47439990662 0.412053767663} N1 11 1
14 {} {0.454136876441 0.472791313923 0.367693136837} Si4 12 1
14 {} {0.380609175564 0.420430124328 0.494829372938} Si5 13 1
7 {} {0.351616777322 0.458626029097 0.580228637757} N2 14 1
7 {} {0.470846978864 0.554920517512 0.365934256163} N3 15 1
1 {} {0.209478817551 0.497162491427 0.394231286992} H1 16 1
1 {} {0.228957387 0.576622309711 0.359902142351} H2 17 1
1 {} {0.262098533414 0.541991095697 0.165352322382} H3 18 1
1 {} {0.267892057585 0.372583667384 0.352766598023} H4 19 1
1 {} {0.304777684416 0.376531769054 0.260168526604} H5 20 1
1 {} {0.246279173882 0.378521039926 0.24222150893} H6 21 1
1 {} {0.116339877468 0.460767139703 0.186958940637} H7 22 1
1 {} {0.127313119642 0.436834418903 0.299204937735} H8 23 1
1 {} {0.165243254591 0.414727630311 0.213406943342} H9 24 1
1 {} {0.180371666316 0.58321016966 0.117266611102} H10 25 1
1 {} {0.110661833138 0.58296105601 0.30780443985} H11 26 1
1 {} {0.382734117997 0.557901164083 0.280057298507} H12 27 1
1 {} {0.365406898748 0.596782089613 0.431088688843} H13 28 1
1 {} {0.479595653959 0.422647375037 0.422182901787} H14 29 1
1 {} {0.457517232735 0.453878214226 0.270878099993} H15 30 1
1 {} {0.349366769331 0.371656008387 0.454273244847} H16 31 1
1 {} {0.420334096482 0.386699061956 0.533550263312} H17 32 1
1 {} {0.319979883789 0.475229256865 0.568824340334} H18 33 1
1 {} {0.367725758507 0.489208260587 0.624053537109} H19 34 1
1 {} {0.498096413083 0.566887159428 0.329499291982} H20 35 1
1 {} {0.474394198031 0.576586049532 0.427104198238} H21 36 1
6 {} {0.640566795399 0.640890814933 0.476954528005} C4 37 1
14 {} {0.602120082376 0.577204447851 0.430312835144} Si6 38 1
14 {} {0.636881630623 0.726942655187 0.431856065833} Si7 39 1
8 {} {0.596657210545 0.58489566077 0.32121625494} O5 40 1
8 {} {0.619690715091 0.501145381652 0.453101468796} O6 41 1
6 {} {0.546511593558 0.584239164116 0.485729657277} C5 42 1
6 {} {0.589194769185 0.777088334297 0.476752905304} C6 43 1
8 {} {0.632533970676 0.715837014036 0.32156203643} O7 44 1
8 {} {0.684428554927 0.76824749446 0.447623581583} O8 45 1
14 {} {0.630046049075 0.423312772459 0.425367433046} Si8 46 1
7 {} {0.584538198749 0.371305389795 0.443361319433} N4 47 1
14 {} {0.564996533321 0.322252443373 0.355009692919} Si9 48 1
14 {} {0.560001505137 0.367961275006 0.550392331945} Si10 49 1
7 {} {0.595365468524 0.386839704552 0.636741971391} N5 50 1
7 {} {0.599935163915 0.259323418562 0.317419493482} N6 51 1
1 {} {0.635025944153 0.641461617182 0.549574387449} H22 52 1
1 {} {0.674271501119 0.62180117281 0.464589242127} H23 53 1
1 {} {0.609292083234 0.626446731745 0.297849201506} H24 54 1
1 {} {0.545009790257 0.574115194285 0.557719902881} H25 55 1
1 {} {0.529482483571 0.542353694405 0.454063679956} H26 56 1
1 {} {0.529668627523 0.631159917902 0.469184445444} H27 57 1
1 {} {0.588422067705 0.827550972727 0.447361948574} H28 58 1
1 {} {0.591219439032 0.78268471315 0.549690314781} H29 59 1
1 {} {0.55709852986 0.753045504818 0.461600511371} H30 60 1
1 {} {0.640445025614 0.753274854175 0.283600207258} H31 61 1
1 {} {0.684719814221 0.803204789489 0.492363401596} H32 62 1
1 {} {0.64144371739 0.418575880352 0.328721030486} H33 63 1
1 {} {0.669158515363 0.403286789505 0.480283440132} H34 64 1
1 {} {0.523325565553 0.290217062789 0.387942585892} H35 65 1
1 {} {0.556881313118 0.364979486809 0.275745603962} H36 66 1
1 {} {0.522857890003 0.417537496291 0.557149738895} H37 67 1
1 {} {0.542694764706 0.29861287128 0.561776725285} H38 68 1
1 {} {0.601643114599 0.435216340662 0.651932413159} H39 69 1
1 {} {0.622121082974 0.357829392433 0.650154873962} H40 70 1
1 {} {0.62472828323 0.270600537574 0.273288840043} H41 71 1
1 {} {0.609610261253 0.221511190136 0.358943953369} H42 72 1
@end
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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@data
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