iterations/neb0_image07_iter47.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_image07
@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 {} {0.220702619922 0.526117791578 0.33491460175} C1 1 1
14 {} {0.274151500596 0.48863818505 0.29288408228} Si1 2 1
14 {} {0.17420831833 0.534663041821 0.254443470395} Si2 3 1
8 {} {0.28704381586 0.519467144767 0.193906113794} O1 4 1
8 {} {0.312467074001 0.512014539679 0.365351846184} O2 5 1
6 {} {0.272950996829 0.395305749016 0.287392557307} C2 6 1
6 {} {0.142861225565 0.454775898564 0.236695571026} C3 7 1
8 {} {0.198597134835 0.561611169464 0.161153433327} O3 8 1
8 {} {0.138781322 0.594684770924 0.283141624} O4 9 1
14 {} {0.364570707973 0.537904190744 0.368178015037} Si3 10 1
7 {} {0.396470874569 0.470358008508 0.406143322052} N1 11 1
14 {} {0.444817150445 0.468628016207 0.344570571389} Si4 12 1
14 {} {0.379199301086 0.419076178966 0.495563278712} Si5 13 1
7 {} {0.350638545079 0.4579375529 0.581920246921} N2 14 1
7 {} {0.445294996671 0.563292012897 0.318073877009} N3 15 1
1 {} {0.209416521035 0.497459731806 0.393523208929} H1 16 1
1 {} {0.229239690453 0.576677416264 0.35898511461} H2 17 1
1 {} {0.26198786325 0.542104849225 0.163971630952} H3 18 1
1 {} {0.267665157481 0.371969364122 0.352979861465} H4 19 1
1 {} {0.304670680067 0.376237690409 0.260634777555} H5 20 1
1 {} {0.246211712621 0.378672733048 0.242376578447} H6 21 1
1 {} {0.116299655026 0.461095384057 0.186707416564} H7 22 1
1 {} {0.127221482359 0.437455145544 0.29909982808} H8 23 1
1 {} {0.165028623966 0.414511092877 0.213470116292} H9 24 1
1 {} {0.179627718651 0.583894223479 0.116845568703} H10 25 1
1 {} {0.110206064759 0.581551288802 0.308856545669} H11 26 1
1 {} {0.380635701074 0.557339516695 0.278471699388} H12 27 1
1 {} {0.365897767955 0.596716986505 0.431362751822} H13 28 1
1 {} {0.479122434141 0.435655373579 0.41107219371} H14 29 1
1 {} {0.452106027979 0.433715334997 0.256652072619} H15 30 1
1 {} {0.347637107892 0.367955599157 0.456514813927} H16 31 1
1 {} {0.420259928555 0.386387259825 0.53336874665} H17 32 1
1 {} {0.319747000287 0.475456182733 0.569403317704} H18 33 1
1 {} {0.366759630528 0.489483872896 0.624053889118} H19 34 1
1 {} {0.48541945195 0.560316379031 0.314474492763} H20 35 1
1 {} {0.431463596917 0.586295051289 0.382551037689} H21 36 1
6 {} {0.651010630922 0.643659440009 0.477528504324} C4 37 1
14 {} {0.610257191576 0.580370324119 0.443182836668} Si6 38 1
14 {} {0.639123485257 0.72890760331 0.431037792327} Si7 39 1
8 {} {0.592313533003 0.587653156655 0.336111555612} O5 40 1
8 {} {0.625706819148 0.501702130254 0.453450319124} O6 41 1
6 {} {0.562367313228 0.584305446962 0.518025728323} C5 42 1
6 {} {0.589647427829 0.776586567892 0.476933650746} C6 43 1
8 {} {0.63287191715 0.716173145568 0.321031404443} O7 44 1
8 {} {0.685637065239 0.773264369072 0.445385600795} O8 45 1
14 {} {0.631144831839 0.422258078172 0.426557964084} Si8 46 1
7 {} {0.584866051899 0.371506994981 0.44410679447} N4 47 1
14 {} {0.565470397244 0.321560041963 0.355365430308} Si9 48 1
14 {} {0.560324911323 0.36757071083 0.550776445256} Si10 49 1
7 {} {0.596393121018 0.386472214468 0.635845929267} N5 50 1
7 {} {0.599595601041 0.258553552136 0.3161912766} N6 51 1
1 {} {0.63933666511 0.642325749522 0.548353772162} H22 52 1
1 {} {0.686520054066 0.629739441953 0.468661624047} H23 53 1
1 {} {0.606233981598 0.624446016413 0.300291824244} H24 54 1
1 {} {0.563973455521 0.590349291419 0.593296068806} H25 55 1
1 {} {0.557246917408 0.527912071168 0.495105461965} H26 56 1
1 {} {0.537258221205 0.621468980322 0.485776762342} H27 57 1
1 {} {0.588763955798 0.827146589585 0.447307690465} H28 58 1
1 {} {0.591492020785 0.782842302843 0.549863407349} H29 59 1
1 {} {0.557195967828 0.753174471602 0.461840470021} H30 60 1
1 {} {0.640292347342 0.752946433088 0.282043549142} H31 61 1
1 {} {0.685128958561 0.805344592079 0.492910580993} H32 62 1
1 {} {0.641613053805 0.418042471325 0.328300582878} H33 63 1
1 {} {0.670346333312 0.401997764751 0.481341137229} H34 64 1
1 {} {0.523489289269 0.289864973979 0.388623564582} H35 65 1
1 {} {0.557058473651 0.365472249694 0.275590073487} H36 66 1
1 {} {0.523797938471 0.416940063785 0.562096489124} H37 67 1
1 {} {0.543046024357 0.297838823398 0.562381033965} H38 68 1
1 {} {0.601600153379 0.435450901822 0.653251584848} H39 69 1
1 {} {0.623729302975 0.357054725796 0.651784962692} H40 70 1
1 {} {0.624259538978 0.270034042925 0.273160383918} H41 71 1
1 {} {0.609185469592 0.220942455599 0.356587459505} 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}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
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Table string {{}}
Type string atom
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@data
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