iterations/neb0_image02_iter5.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 {} {0.205084976526 0.528709462413 0.309851062745} C1 1 1
14 {} {0.259008761324 0.491741923703 0.268035056565} Si1 2 1
14 {} {0.158376528627 0.537220405569 0.228867067711} Si2 3 1
8 {} {0.271641527307 0.524909490305 0.170259068298} O1 4 1
8 {} {0.299005011639 0.511989552418 0.339007462699} O2 5 1
6 {} {0.257050518808 0.398562139435 0.260995540289} C2 6 1
6 {} {0.126853431263 0.457484449419 0.211095148963} C3 7 1
8 {} {0.182881155213 0.56300156335 0.134565189272} O3 8 1
8 {} {0.123041510608 0.598380178948 0.255740270924} O4 9 1
14 {} {0.350494448839 0.540953418141 0.344077042825} Si3 10 1
7 {} {0.385238229145 0.478015760396 0.385690192116} N1 11 1
14 {} {0.439660052002 0.476461957069 0.344829168292} Si4 12 1
14 {} {0.364863248552 0.423820892903 0.468522483408} Si5 13 1
7 {} {0.335725016495 0.461632669015 0.553917399146} N2 14 1
7 {} {0.461631695721 0.556152135846 0.351004136144} N3 15 1
1 {} {0.193480971345 0.500103245718 0.368325366696} H1 16 1
1 {} {0.212920693425 0.579535836256 0.334028068665} H2 17 1
1 {} {0.246087592347 0.544934447093 0.139500497751} H3 18 1
1 {} {0.251904692461 0.375583554957 0.326849522365} H4 19 1
1 {} {0.288783851717 0.379536941293 0.234212587818} H5 20 1
1 {} {0.230287916458 0.381441781297 0.216298707166} H6 21 1
1 {} {0.100338405348 0.463667962839 0.161044810805} H7 22 1
1 {} {0.11132229672 0.439732344697 0.273280978922} H8 23 1
1 {} {0.149270705869 0.417688118607 0.187473157504} H9 24 1
1 {} {0.16441016615 0.586121118115 0.0913559942218} H10 25 1
1 {} {0.094672183204 0.586004282343 0.281824286943} H11 26 1
1 {} {0.366870179101 0.560893102738 0.254187116307} H12 27 1
1 {} {0.349348775268 0.599764719022 0.405125933227} H13 28 1
1 {} {0.463675830033 0.424054033918 0.397458939171} H14 29 1
1 {} {0.441772565105 0.459145956026 0.248079718601} H15 30 1
1 {} {0.333361667795 0.374653197123 0.428242471421} H16 31 1
1 {} {0.404308554187 0.389572999136 0.507808437029} H17 32 1
1 {} {0.304099907575 0.478109021642 0.542975872165} H18 33 1
1 {} {0.351728490955 0.492008511572 0.597912822878} H19 34 1
1 {} {0.484498608537 0.571123258644 0.30504733635} H20 35 1
1 {} {0.467462980529 0.578350320131 0.410964853083} H21 36 1
6 {} {0.655101873967 0.637080232368 0.502821346449} C4 37 1
14 {} {0.61561354674 0.573257109937 0.454937996358} Si6 38 1
14 {} {0.652758748092 0.723762259579 0.458035836356} Si7 39 1
8 {} {0.613323331042 0.581541611369 0.345291136384} O5 40 1
8 {} {0.635313290037 0.498519668391 0.479196676196} O6 41 1
6 {} {0.558514745776 0.57939988297 0.504029757556} C5 42 1
6 {} {0.605165985828 0.774221318698 0.50271442796} C6 43 1
8 {} {0.648413742841 0.712998728297 0.347504988799} O7 44 1
8 {} {0.700354046122 0.765109320588 0.473643425232} O8 45 1
14 {} {0.645908351289 0.420650885584 0.451299151678} Si8 46 1
7 {} {0.600595888924 0.368477346928 0.469501393742} N4 47 1
14 {} {0.581054847741 0.319227866476 0.380893568259} Si9 48 1
14 {} {0.575923891246 0.365141170888 0.575773581981} Si10 49 1
7 {} {0.611146655857 0.383930937434 0.662894981008} N5 50 1
7 {} {0.616062064318 0.256556800341 0.343647421554} N6 51 1
1 {} {0.650970018531 0.638650938173 0.575930525244} H22 52 1
1 {} {0.689162677104 0.618314528397 0.490393837296} H23 53 1
1 {} {0.625646394019 0.623923102111 0.323454701313} H24 54 1
1 {} {0.558680093551 0.569456473706 0.576113373442} H25 55 1
1 {} {0.536461662499 0.542466141166 0.472205279062} H26 56 1
1 {} {0.544086804264 0.629383282786 0.493140372084} H27 57 1
1 {} {0.604411123585 0.824633676583 0.473321398705} H28 58 1
1 {} {0.607221283474 0.779726842498 0.575650900141} H29 59 1
1 {} {0.573094791406 0.750038250472 0.487505524148} H30 60 1
1 {} {0.656471477358 0.750395630075 0.309564324102} H31 61 1
1 {} {0.700709407666 0.800153332374 0.5182697068} H32 62 1
1 {} {0.657469182387 0.415588832085 0.354562938216} H33 63 1
1 {} {0.685110592472 0.400266845142 0.506110433881} H34 64 1
1 {} {0.539267923875 0.287247341043 0.413786643111} H35 65 1
1 {} {0.572872101581 0.36211479406 0.301326865397} H36 66 1
1 {} {0.538736015172 0.414547050016 0.582130749553} H37 67 1
1 {} {0.558719300202 0.295734735226 0.587642313976} H38 68 1
1 {} {0.617708677628 0.432511825933 0.6778289258} H39 69 1
1 {} {0.638152225627 0.354800992947 0.67598376603} H40 70 1
1 {} {0.64069119226 0.267618261504 0.299381020673} H41 71 1
1 {} {0.625620755894 0.218794177879 0.384865070867} 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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@end
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end