iterations/neb0_image09_iter6.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 {} {0.223524069507 0.525334136611 0.339742337824} C1 1 1
14 {} {0.277526786443 0.488370261405 0.297956957513} Si1 2 1
14 {} {0.176851984153 0.533825531343 0.258732058533} Si2 3 1
8 {} {0.290077882368 0.521477741017 0.200113784821} O1 4 1
8 {} {0.317418404558 0.508700889539 0.368907374337} O2 5 1
6 {} {0.275513971178 0.395157289127 0.290871031453} C2 6 1
6 {} {0.14530451339 0.454096550881 0.240980422807} C3 7 1
8 {} {0.201347334526 0.559705124757 0.164481606571} O3 8 1
8 {} {0.141493559411 0.594919247146 0.285647046093} O4 9 1
14 {} {0.36904387873 0.537383566285 0.373848211873} Si3 10 1
7 {} {0.403614100519 0.474519801573 0.416101043255} N1 11 1
14 {} {0.456331063259 0.471752756373 0.372423725191} Si4 12 1
14 {} {0.383315715411 0.420530452285 0.498243171788} Si5 13 1
7 {} {0.354190023439 0.458264901608 0.583770463039} N2 14 1
7 {} {0.472623223719 0.552253858938 0.370680790331} N3 15 1
1 {} {0.211941665171 0.496709032636 0.398212128928} H1 16 1
1 {} {0.231384459398 0.576142407476 0.363917578378} H2 17 1
1 {} {0.26454654065 0.541535806605 0.169386191825} H3 18 1
1 {} {0.27036604417 0.372186324994 0.356739235479} H4 19 1
1 {} {0.307242221169 0.376137191633 0.264124076773} H5 20 1
1 {} {0.248745456661 0.378045750568 0.24620225939} H6 21 1
1 {} {0.118794719694 0.460280190578 0.190936889486} H7 22 1
1 {} {0.129782147914 0.436342053164 0.303183077142} H8 23 1
1 {} {0.16772665205 0.414294281564 0.217373753259} H9 24 1
1 {} {0.182864667791 0.582736626303 0.121252476929} H10 25 1
1 {} {0.113129339109 0.582592878458 0.311734620208} H11 26 1
1 {} {0.385272789485 0.557522423788 0.28411610275} H12 27 1
1 {} {0.367808752216 0.596374784045 0.435028359402} H13 28 1
1 {} {0.482061756898 0.421250011341 0.426983885396} H14 29 1
1 {} {0.460334039378 0.455377593809 0.277759559369} H15 30 1
1 {} {0.351807634834 0.371231631123 0.458229863843} H16 31 1
1 {} {0.422793875824 0.386149472919 0.537700692258} H17 32 1
1 {} {0.322552149039 0.474695202456 0.572888651761} H18 33 1
1 {} {0.370174110481 0.488611097667 0.62783561062} H19 34 1
1 {} {0.501998351921 0.567689060186 0.334945290342} H20 35 1
1 {} {0.479948348374 0.576353252578 0.434364529105} H21 36 1
6 {} {0.636947198238 0.640511806911 0.472685542566} C4 37 1
14 {} {0.597802100319 0.577257186736 0.426744254969} Si6 38 1
14 {} {0.634345488708 0.727037582485 0.428236434784} Si7 39 1
8 {} {0.594505480034 0.584809270377 0.315486716623} O5 40 1
8 {} {0.616812073505 0.501951494514 0.449165657833} O6 41 1
6 {} {0.545992694739 0.585027070377 0.481818496569} C5 42 1
6 {} {0.586708133521 0.777636430602 0.472782525179} C6 43 1
8 {} {0.629985672 0.716324640833 0.317525049006} O7 44 1
8 {} {0.681872445001 0.768532010443 0.443744005316} O8 45 1
14 {} {0.627455745917 0.424017886065 0.421323602294} Si8 46 1
7 {} {0.582194896657 0.371922425618 0.439957701755} N4 47 1
14 {} {0.562633847963 0.322372054543 0.350976389753} Si9 48 1
14 {} {0.557267416389 0.368515604205 0.545551621258} Si10 49 1
7 {} {0.592840539902 0.387300108595 0.633002979742} N5 50 1
7 {} {0.597598417726 0.259975027168 0.313742133668} N6 51 1
1 {} {0.632463351227 0.641981634007 0.545863280774} H22 52 1
1 {} {0.6708437889 0.621825625761 0.460481617142} H23 53 1
1 {} {0.607166747311 0.627369118618 0.293578544189} H24 54 1
1 {} {0.540985590981 0.573267724 0.548992799513} H25 55 1
1 {} {0.52582301929 0.543564180546 0.448545376392} H26 56 1
1 {} {0.526355505367 0.632549375592 0.463873571041} H27 57 1
1 {} {0.585947177603 0.828037052311 0.443413671328} H28 58 1
1 {} {0.588761244932 0.783109561246 0.545748521438} H29 59 1
1 {} {0.554629380734 0.75343922745 0.457622763021} H30 60 1
1 {} {0.638010604944 0.753795169729 0.279644699071} H31 61 1
1 {} {0.682247232698 0.803556037784 0.488371652782} H32 62 1
1 {} {0.639006576966 0.418980411123 0.324658180235} H33 63 1
1 {} {0.666651036295 0.403670590472 0.476240194951} H34 64 1
1 {} {0.520828362178 0.290629370751 0.383888465227} H35 65 1
1 {} {0.5544098575 0.365536601681 0.27146997414} H36 66 1
1 {} {0.520478419508 0.417853523562 0.552765013964} H37 67 1
1 {} {0.540262871344 0.299114058971 0.557824454541} H38 68 1
1 {} {0.599244528317 0.435963865142 0.64802354034} H39 69 1
1 {} {0.619786686185 0.358123924241 0.646223080986} H40 70 1
1 {} {0.622220783096 0.271009045502 0.269493439882} H41 71 1
1 {} {0.607140703552 0.222187082477 0.354927316117} 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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@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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