iterations/neb0_image08_iter57.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_image08
@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 {} {0.225376464824 0.524893924287 0.343940935415} C1 1 1
14 {} {0.278654163439 0.487554925452 0.302563809161} Si1 2 1
14 {} {0.179609931207 0.533545204718 0.263741294346} Si2 3 1
8 {} {0.29239578754 0.517643246177 0.203347588155} O1 4 1
8 {} {0.313307842277 0.513509018741 0.379804254836} O2 5 1
6 {} {0.278661240916 0.394043833685 0.296834278414} C2 6 1
6 {} {0.148589709441 0.453642011706 0.245728772068} C3 7 1
8 {} {0.204407741449 0.561232033173 0.170492783619} O3 8 1
8 {} {0.144087652108 0.594054895946 0.292934770787} O4 9 1
14 {} {0.364743681566 0.533460011363 0.375711759274} Si3 10 1
7 {} {0.395618595893 0.463512118786 0.407417903005} N1 11 1
14 {} {0.443583276297 0.466839459925 0.341249879877} Si4 12 1
14 {} {0.383664553506 0.415700634912 0.500500731568} Si5 13 1
7 {} {0.356903114761 0.456806085 0.588845451866} N2 14 1
7 {} {0.438951427836 0.553408064289 0.299858819183} N3 15 1
1 {} {0.215078219717 0.496325781634 0.403159679713} H1 16 1
1 {} {0.23521911731 0.574907405647 0.367820616501} H2 17 1
1 {} {0.267812431203 0.540967936676 0.17315788319} H3 18 1
1 {} {0.27331503209 0.370809944326 0.362558660613} H4 19 1
1 {} {0.310445827677 0.37496812622 0.270078906931} H5 20 1
1 {} {0.251939338674 0.377053348574 0.25159026724} H6 21 1
1 {} {0.122077826816 0.460137161502 0.195890883336} H7 22 1
1 {} {0.133069424606 0.436811227265 0.308266079578} H8 23 1
1 {} {0.170633124207 0.413259373342 0.222677538769} H9 24 1
1 {} {0.185618825193 0.582683519965 0.126831909183} H10 25 1
1 {} {0.116080469524 0.57993516082 0.31841774124} H11 26 1
1 {} {0.37751795171 0.554760543725 0.28379544568} H12 27 1
1 {} {0.372459006905 0.592496962382 0.438860137625} H13 28 1
1 {} {0.482884117631 0.45218126366 0.399689230602} H14 29 1
1 {} {0.44960984619 0.414210431064 0.258336687374} H15 30 1
1 {} {0.352539971366 0.364035579634 0.473571298003} H16 31 1
1 {} {0.424266194908 0.386683040903 0.541200599637} H17 32 1
1 {} {0.325510193623 0.474516747337 0.580267789683} H18 33 1
1 {} {0.372369605721 0.487461187513 0.632756899826} H19 34 1
1 {} {0.46852828485 0.572177751447 0.316932971035} H20 35 1
1 {} {0.411453916913 0.593174884159 0.330374457012} H21 36 1
6 {} {0.65432967734 0.644468805792 0.468783544382} C4 37 1
14 {} {0.611943937626 0.580083590884 0.437988183477} Si6 38 1
14 {} {0.638067029201 0.729564897421 0.422288297139} Si7 39 1
8 {} {0.584478420194 0.592148659183 0.342060237742} O5 40 1
8 {} {0.6288117031 0.503100431604 0.445567185052} O6 41 1
6 {} {0.568568158545 0.579495393898 0.529002629723} C5 42 1
6 {} {0.585663082295 0.775688899175 0.466352421325} C6 43 1
8 {} {0.629851903295 0.718672524594 0.312363737049} O7 44 1
8 {} {0.681055111298 0.783902484396 0.431361781763} O8 45 1
14 {} {0.627662884891 0.422940694463 0.41571182339} Si8 46 1
7 {} {0.580014311018 0.375336071078 0.436518101989} N4 47 1
14 {} {0.558885341727 0.324017611449 0.345533385072} Si9 48 1
14 {} {0.555941351737 0.367249639687 0.542768351877} Si10 49 1
7 {} {0.591272637569 0.385766664324 0.627138754815} N5 50 1
7 {} {0.593863780722 0.260073817403 0.307451918733} N6 51 1
1 {} {0.646017739492 0.648673677756 0.539936109077} H22 52 1
1 {} {0.691445235102 0.64375646089 0.469017582953} H23 53 1
1 {} {0.596145840889 0.622990068337 0.299925393482} H24 54 1
1 {} {0.576269105775 0.603861688053 0.594414639047} H25 55 1
1 {} {0.562755178701 0.527772330932 0.539333756566} H26 56 1
1 {} {0.536863826146 0.60412822705 0.496309624857} H27 57 1
1 {} {0.583553937237 0.826698751698 0.43712147459} H28 58 1
1 {} {0.586205260487 0.78329724931 0.539506676016} H29 59 1
1 {} {0.552944589291 0.752654436688 0.45100807913} H30 60 1
1 {} {0.634131636817 0.755069044374 0.269709308626} H31 61 1
1 {} {0.680706704294 0.81165472024 0.48571745204} H32 62 1
1 {} {0.635789798119 0.416540460842 0.319785020996} H33 63 1
1 {} {0.665535549911 0.398043484682 0.471053921596} H34 64 1
1 {} {0.51778222865 0.290781798662 0.379296104359} H35 65 1
1 {} {0.550973659885 0.365830551712 0.268141238715} H36 66 1
1 {} {0.519069265438 0.41819438772 0.557572747472} H37 67 1
1 {} {0.537435895672 0.298676910083 0.552862866104} H38 68 1
1 {} {0.596193107289 0.435401462234 0.645090857333} H39 69 1
1 {} {0.61959581288 0.358565245158 0.643913371955} H40 70 1
1 {} {0.618057271658 0.271556513078 0.262858118546} H41 71 1
1 {} {0.602812998743 0.221242433948 0.34713460113} 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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Atom2 reference AsymmetricAtom
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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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