iterations/neb0_image04_iter60.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_image04
@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 {} {0.211358460514 0.52756699279 0.318663950983} C1 1 1
14 {} {0.265002612801 0.489775087887 0.27735801091} Si1 2 1
14 {} {0.164564716639 0.535938430603 0.238578783343} Si2 3 1
8 {} {0.276923511744 0.519642085307 0.1773136211} O1 4 1
8 {} {0.304406488606 0.512321518742 0.348040343251} O2 5 1
6 {} {0.262942466399 0.396537601411 0.271881539823} C2 6 1
6 {} {0.132948395435 0.456410053121 0.221067026832} C3 7 1
8 {} {0.188584166033 0.562624236941 0.144105326087} O3 8 1
8 {} {0.129109029852 0.596480845492 0.267932511065} O4 9 1
14 {} {0.355945338638 0.540289447672 0.353828530298} Si3 10 1
7 {} {0.389850526545 0.476223867993 0.394230399855} N1 11 1
14 {} {0.44292659748 0.473864801024 0.347463949302} Si4 12 1
14 {} {0.370601560168 0.422392709691 0.477896286309} Si5 13 1
7 {} {0.34142754568 0.459848177003 0.563958616615} N2 14 1
7 {} {0.459296533527 0.556753688785 0.343829419191} N3 15 1
1 {} {0.199796118988 0.499548156922 0.377611802036} H1 16 1
1 {} {0.219624830338 0.578326343081 0.342389664715} H2 17 1
1 {} {0.252152612469 0.543047003516 0.148434280386} H3 18 1
1 {} {0.257424837786 0.373120882172 0.337319144903} H4 19 1
1 {} {0.29455737663 0.377186476638 0.244997307066} H5 20 1
1 {} {0.236216840403 0.38004699173 0.226562610308} H6 21 1
1 {} {0.106503840593 0.463147234547 0.171069720265} H7 22 1
1 {} {0.117218017161 0.43941126405 0.283384281246} H8 23 1
1 {} {0.154832664644 0.415892090927 0.197772188807} H9 24 1
1 {} {0.169882357287 0.585705389325 0.101481482746} H10 25 1
1 {} {0.100829761907 0.582787005128 0.29290423209} H11 26 1
1 {} {0.372433566149 0.560596810915 0.264760275721} H12 27 1
1 {} {0.355140983659 0.598634165754 0.416089779684} H13 28 1
1 {} {0.469628982145 0.427072098466 0.402591096864} H14 29 1
1 {} {0.44486617255 0.449760317838 0.252816575805} H15 30 1
1 {} {0.339210452976 0.372441839909 0.438779628604} H16 31 1
1 {} {0.410400716269 0.388451608746 0.517188812216} H17 32 1
1 {} {0.309748018643 0.476284169023 0.5524399887} H18 33 1
1 {} {0.356879986578 0.491134384329 0.607622654035} H19 34 1
1 {} {0.488433689696 0.56612385758 0.310516424575} H20 35 1
1 {} {0.459873356457 0.580859836546 0.403855653725} H21 36 1
6 {} {0.652695191497 0.639888086292 0.493018862263} C4 37 1
14 {} {0.612647401681 0.575659610852 0.449940738487} Si6 38 1
14 {} {0.647639934403 0.726042727814 0.447232582863} Si7 39 1
8 {} {0.603851676171 0.584256422899 0.341739142754} O5 40 1
8 {} {0.63257019767 0.500458255466 0.47041767862} O6 41 1
6 {} {0.557871716507 0.580404611669 0.506908269512} C5 42 1
6 {} {0.59921884285 0.775626605595 0.491562172121} C6 43 1
8 {} {0.644135819681 0.713890855433 0.336983945896} O7 44 1
8 {} {0.694496805892 0.769505416878 0.462325735681} O8 45 1
14 {} {0.64064422373 0.421957717814 0.442467501563} Si8 46 1
7 {} {0.594544313539 0.370647272932 0.459672012062} N4 47 1
14 {} {0.574980509999 0.32136376882 0.370845323763} Si9 48 1
14 {} {0.569954954871 0.365673850254 0.566335525484} Si10 49 1
7 {} {0.605184781221 0.385204307005 0.653505796949} N5 50 1
7 {} {0.609489142036 0.258343057912 0.333066819112} N6 51 1
1 {} {0.647357039524 0.641048670724 0.565794217477} H22 52 1
1 {} {0.687418770804 0.623579619678 0.481404183272} H23 53 1
1 {} {0.617964153745 0.623597476679 0.314886873455} H24 54 1
1 {} {0.559090548781 0.576136693113 0.580153566501} H25 55 1
1 {} {0.539100636276 0.537727280015 0.479665523001} H26 56 1
1 {} {0.54030592247 0.626832677385 0.489434944183} H27 57 1
1 {} {0.59836759295 0.826251629764 0.462624344553} H28 58 1
1 {} {0.601517606195 0.78143868603 0.564437647203} H29 59 1
1 {} {0.566872005679 0.751989207662 0.477235294459} H30 60 1
1 {} {0.650688679805 0.751533980469 0.298177856397} H31 61 1
1 {} {0.694627426645 0.80300242485 0.509411441788} H32 62 1
1 {} {0.651704181094 0.41688533481 0.345434616912} H33 63 1
1 {} {0.679543963352 0.400575476441 0.497460166752} H34 64 1
1 {} {0.533092742072 0.28927010997 0.403772808216} H35 65 1
1 {} {0.566698593316 0.36409313556 0.291050006187} H36 66 1
1 {} {0.532319713808 0.413931056662 0.574025588378} H37 67 1
1 {} {0.553495204384 0.295966163636 0.577554912177} H38 68 1
1 {} {0.611405257367 0.434004360451 0.667363493443} H39 69 1
1 {} {0.632299516636 0.356309803625 0.66674267959} H40 70 1
1 {} {0.633914025637 0.268641324982 0.287888901507} H41 71 1
1 {} {0.618425545489 0.219317708506 0.372531047923} 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}}}
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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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Table string {{}}
Type string atom
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@data
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