iterations/neb0_image09_iter33.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_image09
@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 {} {0.224599553792 0.525149313241 0.341497799013} C1 1 1
14 {} {0.278252309884 0.488063028449 0.299562438547} Si1 2 1
14 {} {0.178037835062 0.533616362055 0.260672156619} Si2 3 1
8 {} {0.291124480043 0.520708487401 0.20160779409} O1 4 1
8 {} {0.317086451854 0.509676724308 0.371761259368} O2 5 1
6 {} {0.276758955618 0.394895937123 0.293017858327} C2 6 1
6 {} {0.1465538547 0.453879343443 0.242875700393} C3 7 1
8 {} {0.202554565581 0.559985395641 0.1665850106} O3 8 1
8 {} {0.142604493963 0.5944786674 0.287924555971} O4 9 1
14 {} {0.368843459746 0.537184607476 0.374876459063} Si3 10 1
7 {} {0.401961764782 0.471614604995 0.414777162067} N1 11 1
14 {} {0.452625294399 0.468610596137 0.361906970264} Si4 12 1
14 {} {0.383508833113 0.419016739486 0.501213817438} Si5 13 1
7 {} {0.354960287478 0.457788482965 0.587226061411} N2 14 1
7 {} {0.46084483661 0.557221234098 0.35130646931} N3 15 1
1 {} {0.213167422131 0.496514282294 0.400057651931} H1 16 1
1 {} {0.232688493525 0.575916980363 0.365662431281} H2 17 1
1 {} {0.265747506718 0.541332069599 0.171111280706} H3 18 1
1 {} {0.271555947169 0.371837324395 0.358763033557} H4 19 1
1 {} {0.308450935726 0.375810514582 0.266257943214} H5 20 1
1 {} {0.249991144761 0.377900509629 0.248272711808} H6 21 1
1 {} {0.120009545294 0.460130279301 0.192854521777} H7 22 1
1 {} {0.130988587944 0.4362651 0.305116369723} H8 23 1
1 {} {0.168882949797 0.413949393094 0.219346117596} H9 24 1
1 {} {0.183950950233 0.582651876985 0.123285180137} H10 25 1
1 {} {0.114320258517 0.581982647967 0.314004036295} H11 26 1
1 {} {0.384840298805 0.556710710302 0.284763558525} H12 27 1
1 {} {0.369352176587 0.596226261785 0.437184396585} H13 28 1
1 {} {0.482372089797 0.428572651655 0.422077538402} H14 29 1
1 {} {0.458855942464 0.443526007893 0.27001051795} H15 30 1
1 {} {0.352095412802 0.368785758314 0.46158735048} H16 31 1
1 {} {0.423952981702 0.385716391666 0.539620670889} H17 32 1
1 {} {0.323479645966 0.4746217025 0.575277949545} H18 33 1
1 {} {0.371237196902 0.488630545702 0.630310060906} H19 34 1
1 {} {0.494254659457 0.56566307295 0.324655108689} H20 35 1
1 {} {0.454558431743 0.581148787439 0.410492245324} H21 36 1
6 {} {0.642668270587 0.643090558138 0.471102932477} C4 37 1
14 {} {0.603266420639 0.580014014215 0.431072002228} Si6 38 1
14 {} {0.634453331016 0.728739876766 0.425384698611} Si7 39 1
8 {} {0.591806427863 0.587029541136 0.322851611977} O5 40 1
8 {} {0.618780698995 0.501818847699 0.44674782234} O6 41 1
6 {} {0.551048756403 0.585318688515 0.495906406389} C5 42 1
6 {} {0.585650117646 0.777407816256 0.470755503555} C6 43 1
8 {} {0.629118363574 0.716640918238 0.315258684653} O7 44 1
8 {} {0.681455913908 0.771531330011 0.440469597855} O8 45 1
14 {} {0.626812395059 0.42367583067 0.419628223177} Si8 46 1
7 {} {0.580922284089 0.372049910504 0.437875246141} N4 47 1
14 {} {0.561506398676 0.322558522627 0.349307464047} Si9 48 1
14 {} {0.55662668513 0.368357892018 0.544923200031} Si10 49 1
7 {} {0.592419921543 0.387012653544 0.630999894356} N5 50 1
7 {} {0.596355363663 0.259996561012 0.311482880071} N6 51 1
1 {} {0.633388978608 0.642425927067 0.542540533782} H22 52 1
1 {} {0.67745645279 0.626497170161 0.460799917938} H23 53 1
1 {} {0.603913196302 0.626002222997 0.293115260158} H24 54 1
1 {} {0.550418892381 0.582956630337 0.569753147348} H25 55 1
1 {} {0.540902959466 0.535119603997 0.466926582177} H26 56 1
1 {} {0.529780947743 0.626503925081 0.47069984316} H27 57 1
1 {} {0.584870721872 0.827886476319 0.441289664975} H28 58 1
1 {} {0.58764171017 0.783279800211 0.543642983391} H29 59 1
1 {} {0.553430249804 0.753631303223 0.455554830672} H30 60 1
1 {} {0.636643292157 0.753910320743 0.276884600195} H31 61 1
1 {} {0.681221477026 0.805074840076 0.486922208362} H32 62 1
1 {} {0.637846783832 0.418805360508 0.322118942365} H33 63 1
1 {} {0.665976615689 0.403220099167 0.474589245103} H34 64 1
1 {} {0.519688429102 0.290685160549 0.38201626912} H35 65 1
1 {} {0.553194030238 0.365816209578 0.269843388174} H36 66 1
1 {} {0.520108567708 0.418061261709 0.554533093804} H37 67 1
1 {} {0.539096926097 0.298964236079 0.555949373104} H38 68 1
1 {} {0.598073359616 0.435888804082 0.646458314215} H39 69 1
1 {} {0.619282331194 0.35830163453 0.645218246723} H40 70 1
1 {} {0.620953006668 0.271135274605 0.26726784704} H41 71 1
1 {} {0.605828028295 0.222111399246 0.352395451751} 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
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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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