iterations/neb0_image07_iter42.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 {} {0.225739674893 0.525765837188 0.342715604515} C1 1 1
14 {} {0.278488152625 0.487807301044 0.301222335816} Si1 2 1
14 {} {0.179544855381 0.53395391331 0.262505087742} Si2 3 1
8 {} {0.291381183167 0.514082823954 0.199831888061} O1 4 1
8 {} {0.315354916419 0.515170941111 0.374215261607} O2 5 1
6 {} {0.278489304941 0.394304326733 0.297164290499} C2 6 1
6 {} {0.148451891581 0.454048023606 0.245431068754} C3 7 1
8 {} {0.203889087039 0.563444942781 0.170945307563} O3 8 1
8 {} {0.144071491803 0.591877154788 0.294957916091} O4 9 1
14 {} {0.368122300939 0.537936736165 0.374100334864} Si3 10 1
7 {} {0.392080415027 0.462210978922 0.412604531742} N1 11 1
14 {} {0.429622043836 0.452897644681 0.31009933171} Si4 12 1
14 {} {0.382378799798 0.41546579617 0.507772835796} Si5 13 1
7 {} {0.354584378151 0.455609651653 0.594335875737} N2 14 1
7 {} {0.38161109577 0.580733250982 0.212705852137} N3 15 1
1 {} {0.214976726889 0.496719310965 0.401311469364} H1 16 1
1 {} {0.235533810028 0.575955411149 0.366472282127} H2 17 1
1 {} {0.267683513443 0.541229636645 0.170819088481} H3 18 1
1 {} {0.272989266315 0.369800315375 0.36161287685} H4 19 1
1 {} {0.310050666957 0.374293691619 0.270792394657} H5 20 1
1 {} {0.251736340259 0.37800264062 0.25194441498} H6 21 1
1 {} {0.121885159725 0.460812562024 0.195434762005} H7 22 1
1 {} {0.132600633209 0.43741543218 0.30821243331} H8 23 1
1 {} {0.170292673028 0.413170105758 0.222768552972} H9 24 1
1 {} {0.184071327623 0.583847140547 0.125507618367} H10 25 1
1 {} {0.115219845545 0.578254708468 0.319611557332} H11 26 1
1 {} {0.383520321211 0.555610494181 0.286750964865} H12 27 1
1 {} {0.372402273536 0.594719957691 0.440115612447} H13 28 1
1 {} {0.484054559706 0.457302618833 0.402310552437} H14 29 1
1 {} {0.45124981681 0.401262515313 0.237883729966} H15 30 1
1 {} {0.351711408219 0.363258183661 0.468142620775} H16 31 1
1 {} {0.425790663969 0.385344237242 0.540680879303} H17 32 1
1 {} {0.324579026385 0.474895248173 0.578629646006} H18 33 1
1 {} {0.370902200999 0.489117110857 0.633238470913} H19 34 1
1 {} {0.467669565254 0.546352760258 0.304427709367} H20 35 1
1 {} {0.342870901186 0.600977193116 0.283262050316} H21 36 1
6 {} {0.662173076152 0.65031275196 0.468433395598} C4 37 1
14 {} {0.626915422347 0.589708874426 0.453779463612} Si6 38 1
14 {} {0.636387618496 0.73238662508 0.420243540326} Si7 39 1
8 {} {0.577140357936 0.594057476742 0.351598158316} O5 40 1
8 {} {0.628199697611 0.502149152079 0.444102995476} O6 41 1
6 {} {0.599354003388 0.600318834407 0.586572327205} C5 42 1
6 {} {0.58471431052 0.776966170937 0.468320803449} C6 43 1
8 {} {0.627752171728 0.71701501949 0.311118265663} O7 44 1
8 {} {0.681214721069 0.780611497802 0.43323899334} O8 45 1
14 {} {0.627402372221 0.421904181432 0.420787606694} Si8 46 1
7 {} {0.579301135739 0.37104221487 0.43127457441} N4 47 1
14 {} {0.560854108368 0.322892529296 0.348343109299} Si9 48 1
14 {} {0.556330380163 0.368174793968 0.547408939961} Si10 49 1
7 {} {0.592795043514 0.386837757766 0.622161282356} N5 50 1
7 {} {0.593115675683 0.25680219212 0.303323929661} N6 51 1
1 {} {0.638747026289 0.643728334974 0.53581219562} H22 52 1
1 {} {0.69797515051 0.641924455109 0.464285695047} H23 53 1
1 {} {0.595898536167 0.621115085891 0.295521777239} H24 54 1
1 {} {0.589978197603 0.615971800888 0.664499957996} H25 55 1
1 {} {0.635088120671 0.497190727658 0.577157586944} H26 56 1
1 {} {0.54844572839 0.604958484276 0.504614037948} H27 57 1
1 {} {0.583567785742 0.827681440851 0.437902085501} H28 58 1
1 {} {0.586149784037 0.784260537659 0.541378245144} H29 59 1
1 {} {0.551770088587 0.754992573227 0.453328560524} H30 60 1
1 {} {0.634486770029 0.753224744217 0.27100408793} H31 61 1
1 {} {0.680066262452 0.809315539849 0.484540043692} H32 62 1
1 {} {0.63603507458 0.418959841463 0.31899838629} H33 63 1
1 {} {0.666248048728 0.402589622813 0.473760774864} H34 64 1
1 {} {0.518823114415 0.291159902524 0.380518534992} H35 65 1
1 {} {0.551870695597 0.366445753019 0.26882442954} H36 66 1
1 {} {0.519210953416 0.417973929838 0.56377767744} H37 67 1
1 {} {0.53780125511 0.297018752065 0.554674318974} H38 68 1
1 {} {0.59562873032 0.434579200956 0.645647400144} H39 69 1
1 {} {0.619512607013 0.358348059166 0.645104898469} H40 70 1
1 {} {0.618296505 0.270872016155 0.262578213702} H41 71 1
1 {} {0.602826955861 0.220161332586 0.344634312746} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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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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
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