iterations/neb0_image06_iter73.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_image06
@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 {} {0.21700262807 0.526389644424 0.328966992693} C1 1 1
14 {} {0.270067188804 0.488835650572 0.286933692265} Si1 2 1
14 {} {0.170364805724 0.535109113516 0.248499707271} Si2 3 1
8 {} {0.283347014073 0.520528045263 0.188760962322} O1 4 1
8 {} {0.308030835936 0.511703413303 0.360007398956} O2 5 1
6 {} {0.269297411463 0.395925723419 0.281438030502} C2 6 1
6 {} {0.138943276405 0.455213855108 0.230373245589} C3 7 1
8 {} {0.194816821804 0.561937685528 0.154545328636} O3 8 1
8 {} {0.134613545847 0.595386699843 0.276622325513} O4 9 1
14 {} {0.360216587307 0.538061101399 0.362955834682} Si3 10 1
7 {} {0.3935736985 0.472642187603 0.401563112417} N1 11 1
14 {} {0.445962875241 0.470413495074 0.351852785426} Si4 12 1
14 {} {0.375855358401 0.420567535628 0.488703880561} Si5 13 1
7 {} {0.347647449417 0.459826201279 0.573188201149} N2 14 1
7 {} {0.46117727051 0.554184961662 0.34103540665} N3 15 1
1 {} {0.205648775025 0.498036300689 0.387794526306} H1 16 1
1 {} {0.225323797768 0.577209969566 0.352688817743} H2 17 1
1 {} {0.258381197494 0.542426696835 0.158454008077} H3 18 1
1 {} {0.264061726333 0.372995329582 0.347128538158} H4 19 1
1 {} {0.300993001367 0.376954937521 0.254748433093} H5 20 1
1 {} {0.242669376928 0.378949265434 0.236679444036} H6 21 1
1 {} {0.112387945161 0.461525995808 0.180298729001} H7 22 1
1 {} {0.123418948082 0.437880230341 0.292911301177} H8 23 1
1 {} {0.161276377365 0.415103884126 0.207026736336} H9 24 1
1 {} {0.176280240394 0.584353343806 0.111143393242} H10 25 1
1 {} {0.106643235906 0.582305323207 0.302649044474} H11 26 1
1 {} {0.375864444353 0.558757667681 0.272271818974} H12 27 1
1 {} {0.362140515989 0.596534929196 0.424729600891} H13 28 1
1 {} {0.477027139631 0.431295790495 0.409264974136} H14 29 1
1 {} {0.448588659954 0.444120697675 0.261320280686} H15 30 1
1 {} {0.34467155897 0.370097798459 0.450896107856} H16 31 1
1 {} {0.416251846777 0.388101128673 0.526260152553} H17 32 1
1 {} {0.315826709993 0.475481780396 0.562660905209} H18 33 1
1 {} {0.363907035879 0.489490739538 0.617261026138} H19 34 1
1 {} {0.489592861698 0.570453462069 0.315692049185} H20 35 1
1 {} {0.453942859151 0.583322985382 0.394175926972} H21 36 1
6 {} {0.649124858588 0.642706768666 0.483629757453} C4 37 1
14 {} {0.609467064033 0.576353594043 0.441974191314} Si6 38 1
14 {} {0.642244158565 0.727930597033 0.437113908148} Si7 39 1
8 {} {0.597892022216 0.585463949263 0.334666933801} O5 40 1
8 {} {0.628588064444 0.500298616738 0.459413669778} O6 41 1
6 {} {0.556071104249 0.581575140743 0.504842381904} C5 42 1
6 {} {0.593738243753 0.775550023925 0.482252381354} C6 43 1
8 {} {0.637972517256 0.715125569789 0.327674107711} O7 44 1
8 {} {0.688298743865 0.771914993156 0.451648068788} O8 45 1
14 {} {0.635061151506 0.421618784235 0.432662833352} Si8 46 1
7 {} {0.588334662987 0.371327862519 0.448466801788} N4 47 1
14 {} {0.569564798661 0.322219034227 0.362882789787} Si9 48 1
14 {} {0.564027563164 0.367823607858 0.557332680793} Si10 49 1
7 {} {0.599608299729 0.386049436806 0.643667674076} N5 50 1
7 {} {0.603346763697 0.259133481254 0.323548831836} N6 51 1
1 {} {0.644171864077 0.64319681754 0.556537089872} H22 52 1
1 {} {0.68364509415 0.626528711672 0.473288351632} H23 53 1
1 {} {0.611216868775 0.625229100545 0.306782226375} H24 54 1
1 {} {0.559610660906 0.581131592225 0.57656747662} H25 55 1
1 {} {0.538567976388 0.536197723456 0.487526406515} H26 56 1
1 {} {0.535633189029 0.624171532096 0.485838440248} H27 57 1
1 {} {0.592696116782 0.825893712627 0.452797804488} H28 58 1
1 {} {0.595426796579 0.781732348706 0.555084561429} H29 59 1
1 {} {0.56166375215 0.751633226775 0.46718555532} H30 60 1
1 {} {0.644254732743 0.752689024623 0.288720839634} H31 61 1
1 {} {0.688770570761 0.805005976386 0.499508615379} H32 62 1
1 {} {0.645417117599 0.416917445491 0.33446832141} H33 63 1
1 {} {0.673755424999 0.399898954767 0.486043507142} H34 64 1
1 {} {0.527181772482 0.289810717046 0.394485355895} H35 65 1
1 {} {0.56053718672 0.364885057594 0.281550182689} H36 66 1
1 {} {0.526811797518 0.416031444788 0.564576482928} H37 67 1
1 {} {0.546853287041 0.297495055786 0.567826185363} H38 68 1
1 {} {0.605238553096 0.434053582699 0.658839943087} H39 69 1
1 {} {0.626363941828 0.357392763548 0.656754719276} H40 70 1
1 {} {0.628033276345 0.26990643482 0.278559818805} H41 71 1
1 {} {0.612672883679 0.220286754177 0.363586254516} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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