iterations/neb0_image07_iter56.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 {} {0.221262058745 0.525911650532 0.336135348554} C1 1 1
14 {} {0.274801078478 0.488516022872 0.294747966526} Si1 2 1
14 {} {0.174979301299 0.534336426691 0.256157160734} Si2 3 1
8 {} {0.287710024912 0.518444507171 0.195265753264} O1 4 1
8 {} {0.311388936102 0.513358548971 0.368717711529} O2 5 1
6 {} {0.273926370118 0.39514681292 0.289198944998} C2 6 1
6 {} {0.143787797039 0.454464771635 0.238209357137} C3 7 1
8 {} {0.199400603199 0.562103611268 0.162341669714} O3 8 1
8 {} {0.139231900294 0.594712231923 0.285404206201} O4 9 1
14 {} {0.362517762739 0.536212663348 0.368876540417} Si3 10 1
7 {} {0.394512418776 0.468264277002 0.403916557161} N1 11 1
14 {} {0.444509145435 0.470050886608 0.345919952096} Si4 12 1
14 {} {0.379608338875 0.417514296352 0.493882694762} Si5 13 1
7 {} {0.352221411485 0.457720487267 0.581419181262} N2 14 1
7 {} {0.447243319855 0.554382544894 0.318496660514} N3 15 1
1 {} {0.21042787477 0.497357858828 0.395190517243} H1 16 1
1 {} {0.230417109997 0.576312625337 0.360276466925} H2 17 1
1 {} {0.263061585647 0.541794546051 0.165211220307} H3 18 1
1 {} {0.268638578263 0.371813768081 0.354878660198} H4 19 1
1 {} {0.305681597325 0.37600787322 0.262549557867} H5 20 1
1 {} {0.247278166121 0.377984741363 0.244137785311} H6 21 1
1 {} {0.117427073074 0.46086719814 0.188421623583} H7 22 1
1 {} {0.128326702238 0.437557266412 0.300628917253} H8 23 1
1 {} {0.166003530395 0.414425912886 0.215198960838} H9 24 1
1 {} {0.180666327406 0.583701660855 0.119073309826} H10 25 1
1 {} {0.11120306544 0.580900359747 0.310953870765} H11 26 1
1 {} {0.378155990337 0.556695729538 0.279238928353} H12 27 1
1 {} {0.367465969368 0.594537951085 0.431800948817} H13 28 1
1 {} {0.47976424969 0.444181098809 0.403198926472} H14 29 1
1 {} {0.448929503167 0.426256421012 0.256969123035} H15 30 1
1 {} {0.348649285393 0.366969828363 0.462494262969} H16 31 1
1 {} {0.420236063924 0.387076602024 0.534188041644} H17 32 1
1 {} {0.320768486669 0.475073466047 0.571494970226} H18 33 1
1 {} {0.367748370941 0.48859743969 0.625129635994} H19 34 1
1 {} {0.477866061799 0.568044845832 0.318510359993} H20 35 1
1 {} {0.428285667547 0.58750489917 0.354205486883} H21 36 1
6 {} {0.65254312185 0.64292551945 0.476015278694} C4 37 1
14 {} {0.611617112895 0.579292147319 0.441000252175} Si6 38 1
14 {} {0.640056265693 0.728527257414 0.430098868211} Si7 39 1
8 {} {0.590171727043 0.589193403584 0.339299326147} O5 40 1
8 {} {0.628750076431 0.502438486377 0.453398558857} O6 41 1
6 {} {0.56430078849 0.579966692063 0.521199141375} C5 42 1
6 {} {0.589583997882 0.775833830176 0.474766631194} C6 43 1
8 {} {0.632729521236 0.717267439131 0.319939620742} O7 44 1
8 {} {0.684847340414 0.777917110728 0.440668170385} O8 45 1
14 {} {0.631424075804 0.422344777088 0.422844641206} Si8 46 1
7 {} {0.584613426785 0.37400212141 0.444769954481} N4 47 1
14 {} {0.563218630655 0.322853663822 0.351770853392} Si9 48 1
14 {} {0.560447504732 0.36660442393 0.549231337963} Si10 49 1
7 {} {0.594517020286 0.385419788429 0.633267161372} N5 50 1
7 {} {0.598938612135 0.258607923466 0.314622428681} N6 51 1
1 {} {0.644774798915 0.645548633794 0.547838767696} H22 52 1
1 {} {0.689043735466 0.635912903056 0.471519886654} H23 53 1
1 {} {0.603096496809 0.62347618791 0.303139484663} H24 54 1
1 {} {0.569977346745 0.594562208451 0.590939356754} H25 55 1
1 {} {0.553309424438 0.529517566463 0.516499722494} H26 56 1
1 {} {0.536433006516 0.614832296361 0.491341193104} H27 57 1
1 {} {0.587995204598 0.82654445935 0.445506190077} H28 58 1
1 {} {0.59072329419 0.782801367243 0.547693979036} H29 59 1
1 {} {0.556976202443 0.752667173115 0.459702270703} H30 60 1
1 {} {0.639064403722 0.753748234772 0.278663323952} H31 61 1
1 {} {0.684684625949 0.808107674968 0.492158203839} H32 62 1
1 {} {0.640588013076 0.417035222603 0.328061075777} H33 63 1
1 {} {0.669859883903 0.399318675743 0.479392841289} H34 64 1
1 {} {0.522681476321 0.290135200067 0.386691357814} H35 65 1
1 {} {0.556037750909 0.365006521179 0.274979635806} H36 66 1
1 {} {0.522859753347 0.417181251882 0.560943913436} H37 67 1
1 {} {0.542322396024 0.298227717288 0.560532347305} H38 68 1
1 {} {0.601048615476 0.436150386009 0.652771352604} H39 69 1
1 {} {0.623805661626 0.357367008399 0.650758096615} H40 70 1
1 {} {0.622933317892 0.270452245271 0.270733650382} H41 71 1
1 {} {0.607601482065 0.220713504238 0.354607801177} 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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Atom2 reference AsymmetricAtom
Key int 0
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@end
@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}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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