iterations/neb0_image04_iter24.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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
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@data
6 {} {0.354796855214 0.545412275607 0.422449938877} C1 1 1
14 {} {0.335740496164 0.51230371699 0.533494108588} Si1 2 1
14 {} {0.409896227473 0.587858902009 0.418177257887} Si2 3 1
8 {} {0.339068049071 0.572574551807 0.608754293528} O1 4 1
8 {} {0.28284913178 0.490242421077 0.525502461632} O2 5 1
6 {} {0.367415508208 0.436388274467 0.56890295968} C2 6 1
6 {} {0.458923893866 0.530406936431 0.411822914171} C3 7 1
8 {} {0.411627407439 0.63200045227 0.513470196149} O3 8 1
8 {} {0.410278593736 0.638845139286 0.330411985517} O4 9 1
14 {} {0.230514831846 0.495898123038 0.556101917645} Si3 10 1
7 {} {0.210857968094 0.4172377114 0.587563408079} N1 11 1
14 {} {0.174857193223 0.412969815791 0.679473525702} Si4 12 1
14 {} {0.226439130031 0.347210749556 0.523583493714} Si5 13 1
7 {} {0.227691532522 0.359475172765 0.409939168271} N2 14 1
7 {} {0.127319080362 0.461251137787 0.672378882753} N3 15 1
1 {} {0.354398040448 0.504975508595 0.372410924246} H1 16 1
1 {} {0.329820299551 0.582492445376 0.400427759338} H2 17 1
1 {} {0.362790476801 0.60475175566 0.595657863798} H3 18 1
1 {} {0.364078271521 0.395385885058 0.520431313636} H4 19 1
1 {} {0.354749647782 0.418343774015 0.633411149509} H5 20 1
1 {} {0.403125860444 0.447394627838 0.577158388235} H6 21 1
1 {} {0.490796084965 0.557819104946 0.411251744331} H7 22 1
1 {} {0.457474750765 0.499630630074 0.351010606392} H8 23 1
1 {} {0.459710183253 0.496404909023 0.469408259709} H9 24 1
1 {} {0.436873125535 0.661337505648 0.523588114972} H10 25 1
1 {} {0.438678450582 0.64727785564 0.301771481039} H11 26 1
1 {} {0.224768047102 0.541635846463 0.634064994909} H12 27 1
1 {} {0.205033088954 0.522571552737 0.478385244305} H13 28 1
1 {} {0.162007262691 0.341257300667 0.687673431878} H14 29 1
1 {} {0.197917660039 0.43737575093 0.761331175429} H15 30 1
1 {} {0.27238664189 0.325572182754 0.548486213467} H16 31 1
1 {} {0.193305556053 0.293822009397 0.543963229117} H17 32 1
1 {} {0.254095413914 0.383616007335 0.382135283164} H18 33 1
1 {} {0.199202697346 0.370345143983 0.376042825953} H19 34 1
1 {} {0.127168051395 0.508876152585 0.695983261078} H20 35 1
1 {} {0.104676771494 0.455321390388 0.622526627962} H21 36 1
6 {} {0.587202982644 0.337316016006 0.309411824829} C4 37 1
14 {} {0.582526537561 0.37062411599 0.426496668061} Si6 38 1
14 {} {0.571210182712 0.248254370596 0.291538193541} Si7 39 1
8 {} {0.611263345176 0.321688754187 0.494460423396} O5 40 1
8 {} {0.60499323847 0.445825996714 0.431397530025} O6 41 1
6 {} {0.523331663958 0.378965181074 0.463205350611} C5 42 1
6 {} {0.510316500635 0.237601731767 0.267976975043} C6 43 1
8 {} {0.586484947633 0.20956918073 0.385770650526} O7 44 1
8 {} {0.600903194782 0.211383464555 0.211585121779} O8 45 1
14 {} {0.648737077885 0.490664830425 0.460109542056} Si8 46 1
7 {} {0.633177428927 0.571737649338 0.487076177036} N4 47 1
14 {} {0.639761853475 0.599529542546 0.597593155716} Si9 48 1
14 {} {0.609262764146 0.625414260354 0.408286752282} Si10 49 1
7 {} {0.620518204033 0.60589031987 0.298600233784} N5 50 1
7 {} {0.692464044586 0.619384885942 0.634186158545} N6 51 1
1 {} {0.567754769072 0.369086588995 0.263500017507} H22 52 1
1 {} {0.622522797641 0.342447131736 0.289788554367} H23 53 1
1 {} {0.609520892717 0.274531992477 0.476959889927} H24 54 1
1 {} {0.50440236021 0.411784428917 0.418224101492} H25 55 1
1 {} {0.521968671837 0.400813543483 0.530488426899} H26 56 1
1 {} {0.506455698931 0.330140626432 0.46558297659} H27 57 1
1 {} {0.501046271677 0.184471511468 0.263338440674} H28 58 1
1 {} {0.501024196913 0.2617231288 0.204602309654} H29 59 1
1 {} {0.48988926316 0.260430657397 0.320763900514} H30 60 1
1 {} {0.589261700921 0.161220656214 0.38346727258} H31 61 1
1 {} {0.587689058947 0.207241679874 0.15284723649} H32 62 1
1 {} {0.670766667532 0.46195135707 0.54073378393} H33 63 1
1 {} {0.680420455858 0.490320351453 0.383397854401} H34 64 1
1 {} {0.612172249211 0.661513975879 0.603959808235} H35 65 1
1 {} {0.623335431276 0.546404979871 0.659013719008} H36 66 1
1 {} {0.559525841297 0.624752517515 0.415694885571} H37 67 1
1 {} {0.626299853004 0.694256841213 0.425976788114} H38 68 1
1 {} {0.603939190678 0.567741324656 0.268304868984} H39 69 1
1 {} {0.651993964868 0.609706222622 0.274247933013} H40 70 1
1 {} {0.71385821169 0.582080999379 0.651650937478} H41 71 1
1 {} {0.709498185483 0.658372822019 0.606701435538} H42 72 1
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