iterations/neb0_image03_iter7.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_image03
@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 {} {0.207666252079 0.528236094013 0.314039106888} C1 1 1
14 {} {0.261587369704 0.491254537245 0.272252313876} Si1 2 1
14 {} {0.160989164871 0.536723548749 0.232990473835} Si2 3 1
8 {} {0.274183162114 0.524345035591 0.174428320446} O1 4 1
8 {} {0.30161930252 0.511513329554 0.343137409466} O2 5 1
6 {} {0.259627462138 0.398095326232 0.265181279549} C2 6 1
6 {} {0.129435267487 0.457021870162 0.215279311787} C3 7 1
8 {} {0.185504765475 0.562542280025 0.138753259028} O3 8 1
8 {} {0.125654388588 0.597872114342 0.25998122029} O4 9 1
14 {} {0.353094447019 0.540511454163 0.348342277854} Si3 10 1
7 {} {0.387835655189 0.477549889148 0.389899346146} N1 11 1
14 {} {0.442180092687 0.475950020891 0.348874768773} Si4 12 1
14 {} {0.367434815906 0.423332179016 0.47267747315} Si5 13 1
7 {} {0.33830785398 0.461134533231 0.558103552473} N2 14 1
7 {} {0.464074461061 0.555604180285 0.355008210704} N3 15 1
1 {} {0.196075755874 0.499625669416 0.372486370312} H1 16 1
1 {} {0.21552501863 0.579062001388 0.338188276502} H2 17 1
1 {} {0.248680913923 0.544470584733 0.143651733879} H3 18 1
1 {} {0.254488441875 0.375088230037 0.331008887115} H4 19 1
1 {} {0.291357493032 0.379036584982 0.238433436134} H5 20 1
1 {} {0.232874397225 0.380967724254 0.220510895336} H6 21 1
1 {} {0.102926228966 0.463214103697 0.165228880163} H7 22 1
1 {} {0.11390100072 0.439266217001 0.277476990307} H8 23 1
1 {} {0.151853050726 0.417211141241 0.191667668181} H9 24 1
1 {} {0.166995338018 0.585642793716 0.0955781952949} H10 25 1
1 {} {0.0972634738533 0.585518706586 0.286022526412} H11 26 1
1 {} {0.369452755829 0.560420433322 0.258457889628} H12 27 1
1 {} {0.351936688119 0.599269550626 0.409298022888} H13 28 1
1 {} {0.466264143732 0.423611063523 0.401616831204} H14 29 1
1 {} {0.44435575952 0.458646647552 0.252285551776} H15 30 1
1 {} {0.335957533303 0.374184828314 0.432426347477} H16 31 1
1 {} {0.406900592714 0.389085664651 0.511981247982} H17 32 1
1 {} {0.306683256568 0.477639908652 0.54716989977} H18 33 1
1 {} {0.354299222941 0.491548914339 0.602098502526} H19 34 1
1 {} {0.487077559311 0.570642912272 0.309321330634} H20 35 1
1 {} {0.469947853408 0.577883323218 0.414867299066} H21 36 1
6 {} {0.652517181963 0.637557983935 0.498649665166} C4 37 1
14 {} {0.613062593716 0.573769740504 0.450763546094} Si6 38 1
14 {} {0.650199495594 0.724258111898 0.453830007456} Si7 39 1
8 {} {0.610680056807 0.582026909702 0.341042907195} O5 40 1
8 {} {0.632763912395 0.499041822048 0.475035206384} O6 41 1
6 {} {0.556014985019 0.579867644884 0.500052939917} C5 42 1
6 {} {0.602594098992 0.774697752212 0.498526687135} C6 43 1
8 {} {0.645910682565 0.713455490505 0.343288459105} O7 44 1
8 {} {0.697754402464 0.765592087343 0.46947469817} O8 45 1
14 {} {0.643302119164 0.421120287011 0.447123475896} Si8 46 1
7 {} {0.598020235906 0.368989665738 0.46543764414} N4 47 1
14 {} {0.578439716628 0.319633449095 0.376698981036} Si9 48 1
14 {} {0.57328850661 0.365607785326 0.571502022731} Si10 49 1
7 {} {0.608583999561 0.384414540932 0.658774971702} N5 50 1
7 {} {0.613448950375 0.257055701043 0.33942908063} N6 51 1
1 {} {0.648389815931 0.639127478976 0.571737571471} H22 52 1
1 {} {0.686575633971 0.618829154466 0.486198088617} H23 53 1
1 {} {0.623057707156 0.624403442134 0.319248937982} H24 54 1
1 {} {0.55610610137 0.56997536078 0.572057987624} H25 55 1
1 {} {0.534060093386 0.542909842744 0.468162203644} H26 56 1
1 {} {0.541523720279 0.629849578074 0.488988934587} H27 57 1
1 {} {0.601815764119 0.82511072433 0.469115847124} H28 58 1
1 {} {0.604626476028 0.78021278115 0.57147641107} H29 59 1
1 {} {0.570503784165 0.750532896303 0.483323472648} H30 60 1
1 {} {0.653888735772 0.750886293015 0.305332707726} H31 61 1
1 {} {0.698119327995 0.800629850319 0.514063000911} H32 62 1
1 {} {0.654879675294 0.416079567973 0.350378798738} H33 63 1
1 {} {0.682536668019 0.400753906212 0.501950682848} H34 64 1
1 {} {0.536677567507 0.287745257797 0.409582810656} H35 65 1
1 {} {0.570272428553 0.362595771385 0.297130128894} H36 66 1
1 {} {0.536141221739 0.41500964177 0.577984107119} H37 67 1
1 {} {0.556143082753 0.296183297 0.583466321044} H38 68 1
1 {} {0.61511600678 0.432987473922 0.673621157458} H39 69 1
1 {} {0.635565005932 0.355297400396 0.671816693899} H40 70 1
1 {} {0.638079269572 0.268099658101 0.295173579717} H41 71 1
1 {} {0.623007897318 0.219271185723 0.380643268938} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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