iterations/neb0_image02_iter9.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_image02
@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 {} {0.205061794298 0.528745704526 0.309831652779} C1 1 1
14 {} {0.258993630703 0.491775558599 0.268118784517} Si1 2 1
14 {} {0.158364180151 0.537212126384 0.228850712439} Si2 3 1
8 {} {0.271608020692 0.524824828094 0.170270457364} O1 4 1
8 {} {0.299039851962 0.511970110418 0.338958185223} O2 5 1
6 {} {0.257050966661 0.398604965438 0.261011712123} C2 6 1
6 {} {0.12684298858 0.45746615484 0.211096380084} C3 7 1
8 {} {0.182867371362 0.562962755812 0.134565294752} O3 8 1
8 {} {0.123054195579 0.598372834672 0.255799531834} O4 9 1
14 {} {0.350533113682 0.540989531762 0.344114732437} Si3 10 1
7 {} {0.385258379591 0.478047782892 0.385690033374} N1 11 1
14 {} {0.439628856339 0.47641166854 0.344770866384} Si4 12 1
14 {} {0.364898347376 0.423865501917 0.46854295597} Si5 13 1
7 {} {0.335708553417 0.461579022259 0.553918044418} N2 14 1
7 {} {0.461611205382 0.556079370821 0.350987472828} N3 15 1
1 {} {0.193490902152 0.500099123866 0.368277731827} H1 16 1
1 {} {0.212951732551 0.579549895783 0.333981080345} H2 17 1
1 {} {0.24610951898 0.544947777318 0.139453677549} H3 18 1
1 {} {0.251906130624 0.375549550328 0.326800189629} H4 19 1
1 {} {0.288769075008 0.379502091601 0.234271690117} H5 20 1
1 {} {0.230291408376 0.381453457216 0.216336551045} H6 21 1
1 {} {0.100336383656 0.463697935257 0.161028917083} H7 22 1
1 {} {0.111310613512 0.439743353906 0.273302042485} H8 23 1
1 {} {0.149273363308 0.417678285549 0.187478204329} H9 24 1
1 {} {0.164392368741 0.586126950992 0.0913765120794} H10 25 1
1 {} {0.0946718119175 0.585981428679 0.281860144724} H11 26 1
1 {} {0.366864375148 0.560901233642 0.254280899841} H12 27 1
1 {} {0.349353961967 0.599736171738 0.405093388278} H13 28 1
1 {} {0.463664150942 0.424060222543 0.397403891155} H14 29 1
1 {} {0.441775463724 0.45912445503 0.248106188768} H15 30 1
1 {} {0.333389453266 0.374676721478 0.428252807526} H16 31 1
1 {} {0.404328023426 0.389549823725 0.507799553193} H17 32 1
1 {} {0.304109422465 0.478102183369 0.542977633116} H18 33 1
1 {} {0.351693277721 0.492018766609 0.597879860116} H19 34 1
1 {} {0.484509112635 0.57112402633 0.305109766528} H20 35 1
1 {} {0.467453620773 0.578360739828 0.410809375093} H21 36 1
6 {} {0.65509288965 0.637054244019 0.502795428916} C4 37 1
14 {} {0.615604665873 0.573253227052 0.454953590048} Si6 38 1
14 {} {0.652756991562 0.723757683542 0.458048928955} Si7 39 1
8 {} {0.613286214754 0.581576252745 0.345311962742} O5 40 1
8 {} {0.635358690424 0.498528379112 0.479228602723} O6 41 1
6 {} {0.558532442435 0.579410866588 0.504132558985} C5 42 1
6 {} {0.605167682424 0.774242690238 0.5027423466} C6 43 1
8 {} {0.648417458696 0.712988379823 0.347479059466} O7 44 1
8 {} {0.700325212012 0.765157460551 0.473613014154} O8 45 1
14 {} {0.64588317469 0.420651224527 0.451266261098} Si8 46 1
7 {} {0.600634975111 0.368532536638 0.469716656806} N4 47 1
14 {} {0.581129352307 0.31912762599 0.380847279787} Si9 48 1
14 {} {0.575821921277 0.365083333572 0.575294068332} Si10 49 1
7 {} {0.611209709418 0.383938492562 0.662902558047} N5 50 1
7 {} {0.616023720559 0.256577596392 0.343571087649} N6 51 1
1 {} {0.650984793465 0.638651539801 0.575895762983} H22 52 1
1 {} {0.689173661041 0.618373140639 0.490379010543} H23 53 1
1 {} {0.62563439973 0.62390608656 0.323444718002} H24 54 1
1 {} {0.5586518077 0.569492222524 0.57622728267} H25 55 1
1 {} {0.536524267018 0.542450719226 0.472275685799} H26 56 1
1 {} {0.54408442778 0.629355098449 0.493166522064} H27 57 1
1 {} {0.604402413672 0.824648449836 0.473292096113} H28 58 1
1 {} {0.607209543154 0.779746512484 0.575687426032} H29 59 1
1 {} {0.573097668463 0.750068442866 0.487516209326} H30 60 1
1 {} {0.65647689125 0.750396530331 0.309534895323} H31 61 1
1 {} {0.700705518085 0.800155092493 0.518238640582} H32 62 1
1 {} {0.657465654048 0.415596263252 0.354561758597} H33 63 1
1 {} {0.685123973321 0.400279491113 0.50616398206} H34 64 1
1 {} {0.539280468467 0.287308646173 0.41377320743} H35 65 1
1 {} {0.572869370588 0.36212866117 0.301336000327} H36 66 1
1 {} {0.53872841663 0.414518581921 0.582230478304} H37 67 1
1 {} {0.558745577908 0.295683178205 0.587702078553} H38 68 1
1 {} {0.61770108586 0.432563093328 0.677845958909} H39 69 1
1 {} {0.63817978141 0.354793500432 0.676051784553} H40 70 1
1 {} {0.640644744711 0.267623093632 0.299372886948} H41 71 1
1 {} {0.625582663091 0.218792488642 0.384801415512} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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