./iterations/neb0_image04_iter26.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 {} {0.21035301219 0.527761402105 0.318274625347} C1 1 1
14 {} {0.264237228014 0.490705747491 0.276446198944} Si1 2 1
14 {} {0.16365261187 0.536223066753 0.237306356636} Si2 3 1
8 {} {0.276784295956 0.523598057545 0.178496097147} O1 4 1
8 {} {0.304181857662 0.511105105065 0.347384386881} O2 5 1
6 {} {0.262276378632 0.397534629572 0.269533620664} C2 6 1
6 {} {0.132091590417 0.456530922071 0.219605036954} C3 7 1
8 {} {0.188120380503 0.562095231224 0.143012949147} O3 8 1
8 {} {0.128308867737 0.597289388686 0.264407573059} O4 9 1
14 {} {0.355655621172 0.540029710477 0.35259253056} Si3 10 1
7 {} {0.39033273601 0.477009495212 0.394263977943} N1 11 1
14 {} {0.444590102115 0.475313386416 0.352761924228} Si4 12 1
14 {} {0.3700439514 0.422803682092 0.477077211556} Si5 13 1
7 {} {0.340900873526 0.460631028412 0.562441061009} N2 14 1
7 {} {0.465928954372 0.555487100939 0.357912105394} N3 15 1
1 {} {0.198716837944 0.499154999738 0.376728894958} H1 16 1
1 {} {0.21820469956 0.578604556839 0.342405055025} H2 17 1
1 {} {0.251311184689 0.543982958306 0.147857983268} H3 18 1
1 {} {0.257106786526 0.374507442326 0.335346628325} H4 19 1
1 {} {0.293997900924 0.378496551485 0.242767576435} H5 20 1
1 {} {0.235503749997 0.380502322337 0.224793652957} H6 21 1
1 {} {0.105583462765 0.462770992751 0.169540647434} H7 22 1
1 {} {0.1165406666 0.438829456185 0.281788725268} H8 23 1
1 {} {0.154471013414 0.416692448468 0.195986188458} H9 24 1
1 {} {0.169600504555 0.585215244472 0.0998322837243} H10 25 1
1 {} {0.0999008052689 0.584902050798 0.290396612141} H11 26 1
1 {} {0.372111160321 0.559989288166 0.262757417121} H12 27 1
1 {} {0.35457990786 0.598869714714 0.413709692012} H13 28 1
1 {} {0.468905009467 0.423313679756 0.405727077467} H14 29 1
1 {} {0.446900598527 0.457696447866 0.25607223877} H15 30 1
1 {} {0.338614823928 0.373683165098 0.436691840619} H16 31 1
1 {} {0.409573824821 0.388591867359 0.516193147626} H17 32 1
1 {} {0.309300003142 0.477110278328 0.551401555462} H18 33 1
1 {} {0.356909607503 0.491077838183 0.606391423052} H19 34 1
1 {} {0.489623894943 0.569796607482 0.313171887869} H20 35 1
1 {} {0.471544064502 0.577477580186 0.418055202712} H21 36 1
6 {} {0.650075334029 0.638208318411 0.494326621668} C4 37 1
14 {} {0.610695864258 0.574359965852 0.446826644486} Si6 38 1
14 {} {0.647536812432 0.72480490147 0.449432633161} Si7 39 1
8 {} {0.607799108438 0.58264202763 0.337112731259} O5 40 1
8 {} {0.630265591777 0.499550907673 0.470780593821} O6 41 1
6 {} {0.553888695011 0.580512820489 0.496827068363} C5 42 1
6 {} {0.599927632291 0.775228080927 0.494171386212} C6 43 1
8 {} {0.643361630708 0.713898818374 0.33895619571} O7 44 1
8 {} {0.695109155502 0.766218343397 0.465133755663} O8 45 1
14 {} {0.64073552775 0.421609973323 0.44295011417} Si8 46 1
7 {} {0.595354945832 0.369483257137 0.460934968514} N4 47 1
14 {} {0.575806212229 0.320274027679 0.372430503107} Si9 48 1
14 {} {0.570685907504 0.366093568983 0.567540936149} Si10 49 1
7 {} {0.605888304723 0.384859040648 0.654389204043} N5 50 1
7 {} {0.610809089256 0.2575331843 0.335052594919} N6 51 1
1 {} {0.64579108648 0.639605206943 0.567384857575} H22 52 1
1 {} {0.684130179226 0.619477294602 0.481893410813} H23 53 1
1 {} {0.620338069002 0.624777417977 0.315001293865} H24 54 1
1 {} {0.553806452664 0.570798251155 0.568932387541} H25 55 1
1 {} {0.532444778298 0.542919338325 0.464897504687} H26 56 1
1 {} {0.539098879883 0.630217309395 0.485088974683} H27 57 1
1 {} {0.599176565424 0.825641931585 0.464791133282} H28 58 1
1 {} {0.601988552243 0.780742927422 0.567118992793} H29 59 1
1 {} {0.567843295694 0.751091421932 0.479039475448} H30 60 1
1 {} {0.65125643015 0.751354089211 0.30100858201} H31 61 1
1 {} {0.69547820912 0.801174604058 0.509806609332} H32 62 1
1 {} {0.652237203859 0.416611030021 0.346176001891} H33 63 1
1 {} {0.67991818953 0.401257325721 0.497728048454} H34 64 1
1 {} {0.534034935743 0.288261592913 0.405254438209} H35 65 1
1 {} {0.567620891545 0.363083685349 0.292836128864} H36 66 1
1 {} {0.533449856263 0.415438493664 0.573818392821} H37 67 1
1 {} {0.553533797123 0.296614604377 0.579138497179} H38 68 1
1 {} {0.612473523701 0.433479326235 0.669288032896} H39 69 1
1 {} {0.632933607653 0.355824079161 0.667569410086} H40 70 1
1 {} {0.63540948136 0.268580154334 0.290788801359} H41 71 1
1 {} {0.620315073271 0.219692170621 0.376249825262} 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
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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