iterations/neb0_image07_iter68.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_image07
@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 {} {0.219922347735 0.525862356604 0.334739428834} C1 1 1
14 {} {0.272743178052 0.488013840734 0.292470453848} Si1 2 1
14 {} {0.173715679102 0.53483502346 0.254524786504} Si2 3 1
8 {} {0.286755524278 0.519941345932 0.194860795488} O1 4 1
8 {} {0.30929760127 0.511219765096 0.368499047252} O2 5 1
6 {} {0.2727298738 0.395259549058 0.287029578062} C2 6 1
6 {} {0.142551030573 0.454766829575 0.236307940871} C3 7 1
8 {} {0.198233838041 0.561546811243 0.160229514731} O3 8 1
8 {} {0.137942164837 0.595268101423 0.282439335684} O4 9 1
14 {} {0.361978329153 0.536682463009 0.369378825298} Si3 10 1
7 {} {0.394800015955 0.468840432494 0.406080657546} N1 11 1
14 {} {0.447369683114 0.470691625363 0.352319865033} Si4 12 1
14 {} {0.378740250807 0.41850543321 0.494152618068} Si5 13 1
7 {} {0.351105101636 0.459576020661 0.578730678733} N2 14 1
7 {} {0.462068477451 0.552227116613 0.33501572907} N3 15 1
1 {} {0.209012125348 0.497359465509 0.393735770437} H1 16 1
1 {} {0.228908774656 0.576407278126 0.358549500032} H2 17 1
1 {} {0.261979064581 0.541910931232 0.164182295494} H3 18 1
1 {} {0.267590386908 0.372468363445 0.352875667162} H4 19 1
1 {} {0.304559335836 0.37661337298 0.260510772706} H5 20 1
1 {} {0.246253879658 0.378087226961 0.242314190405} H6 21 1
1 {} {0.115949302796 0.460725897093 0.186168557865} H7 22 1
1 {} {0.127070535963 0.437312951372 0.298989439446} H8 23 1
1 {} {0.165076467235 0.414700634032 0.213131498029} H9 24 1
1 {} {0.179834554324 0.583710599848 0.117090913027} H10 25 1
1 {} {0.11008508981 0.581940775792 0.308616812704} H11 26 1
1 {} {0.374869728351 0.556560507098 0.277153498191} H12 27 1
1 {} {0.365866967158 0.594404266361 0.429741465221} H13 28 1
1 {} {0.480131846708 0.436861745153 0.408416701104} H14 29 1
1 {} {0.449466808457 0.439939153537 0.266257717044} H15 30 1
1 {} {0.347611871255 0.367639949967 0.458444031775} H16 31 1
1 {} {0.419696806717 0.387699239195 0.530951756454} H17 32 1
1 {} {0.319002307039 0.474615860544 0.568332715654} H18 33 1
1 {} {0.368121294242 0.488322430437 0.622912184077} H19 34 1
1 {} {0.487701935112 0.572518173883 0.31944403879} H20 35 1
1 {} {0.447856577023 0.583565349227 0.376741244861} H21 36 1
6 {} {0.648009366404 0.64641735351 0.478205815342} C4 37 1
14 {} {0.609030834996 0.577285373174 0.439724609903} Si6 38 1
14 {} {0.639173388077 0.730264845634 0.430613566349} Si7 39 1
8 {} {0.593648617077 0.586805525377 0.334053370517} O5 40 1
8 {} {0.627439167953 0.499934561348 0.452409821683} O6 41 1
6 {} {0.556722714381 0.581867332398 0.507338794325} C5 42 1
6 {} {0.590770527587 0.775599383054 0.477076536634} C6 43 1
8 {} {0.63445199525 0.715814414022 0.322238675612} O7 44 1
8 {} {0.684479214936 0.773893251131 0.444457482801} O8 45 1
14 {} {0.632295186119 0.421058065735 0.426827108838} Si8 46 1
7 {} {0.584802493083 0.372428967401 0.442749059624} N4 47 1
14 {} {0.566160832612 0.323239622073 0.357299989363} Si9 48 1
14 {} {0.560848576133 0.368582997329 0.551823218064} Si10 49 1
7 {} {0.596562412326 0.386218955188 0.637485490118} N5 50 1
7 {} {0.599717910366 0.259715103651 0.317563931433} N6 51 1
1 {} {0.643451571942 0.645078520824 0.551145375643} H22 52 1
1 {} {0.682293682035 0.629059546104 0.467454906229} H23 53 1
1 {} {0.606533556855 0.62567300297 0.303350046444} H24 54 1
1 {} {0.561511674283 0.586169070707 0.576689716989} H25 55 1
1 {} {0.542487704534 0.535225669954 0.498299053056} H26 56 1
1 {} {0.534334071432 0.620355243663 0.487805851038} H27 57 1
1 {} {0.589748315471 0.82558306058 0.447101809227} H28 58 1
1 {} {0.591999701072 0.782106656051 0.54975708984} H29 59 1
1 {} {0.559029488672 0.751334871962 0.461292079424} H30 60 1
1 {} {0.640289845276 0.753527474774 0.28322819046} H31 61 1
1 {} {0.685745867974 0.806668280867 0.492929364905} H32 62 1
1 {} {0.642036776872 0.417238812677 0.32856721648} H33 63 1
1 {} {0.670466248498 0.399029949184 0.479889506835} H34 64 1
1 {} {0.523898855798 0.290747103526 0.388741658236} H35 65 1
1 {} {0.556899494258 0.365479112866 0.275868812111} H36 66 1
1 {} {0.523914910356 0.416540648974 0.55981400901} H37 67 1
1 {} {0.543565782641 0.298116870816 0.561719915164} H38 68 1
1 {} {0.601856665764 0.434483841644 0.653519061956} H39 69 1
1 {} {0.623534124192 0.357751890661 0.651008863753} H40 70 1
1 {} {0.624409912795 0.270483983745 0.272822029559} H41 71 1
1 {} {0.608957605509 0.220922644197 0.357595970487} 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