./iterations/neb0_image03_iter28.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_image03
@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 {} {0.207739555601 0.528222923414 0.314043160403} C1 1 1
14 {} {0.261643103433 0.491177955775 0.272217649854} Si1 2 1
14 {} {0.161052317998 0.536698162661 0.233068360701} Si2 3 1
8 {} {0.274168349953 0.524078768658 0.17424424002} O1 4 1
8 {} {0.30161579302 0.511500237058 0.343066613898} O2 5 1
6 {} {0.259627440341 0.39800399696 0.265317506885} C2 6 1
6 {} {0.129454255541 0.457027501283 0.21528597945} C3 7 1
8 {} {0.185527289213 0.562551137645 0.138772572139} O3 8 1
8 {} {0.125729801283 0.597835351923 0.260149700047} O4 9 1
14 {} {0.353116906261 0.540465424539 0.348403726637} Si3 10 1
7 {} {0.387818827896 0.477516040103 0.390043649218} N1 11 1
14 {} {0.442150932027 0.475887404345 0.348759481678} Si4 12 1
14 {} {0.367439697241 0.423334680852 0.472787620709} Si5 13 1
7 {} {0.338289911609 0.461081556251 0.558172619975} N2 14 1
7 {} {0.463881587378 0.555782843551 0.354534465119} N3 15 1
1 {} {0.196093868782 0.499642639575 0.372511956955} H1 16 1
1 {} {0.215575962061 0.579086616907 0.338129055177} H2 17 1
1 {} {0.248703542539 0.544468083291 0.143612472072} H3 18 1
1 {} {0.254464227196 0.37497523998 0.331134479949} H4 19 1
1 {} {0.29135259258 0.378992862121 0.238530752498} H5 20 1
1 {} {0.23285877753 0.380997339495 0.220555287342} H6 21 1
1 {} {0.102945618551 0.463266908771 0.165232604085} H7 22 1
1 {} {0.113898515585 0.439332017901 0.277478133725} H8 23 1
1 {} {0.151834392135 0.417173839681 0.191701150091} H9 24 1
1 {} {0.166998560698 0.585670444626 0.0956352948822} H10 25 1
1 {} {0.0973180845398 0.585439493857 0.286086569245} H11 26 1
1 {} {0.369526847578 0.560517111761 0.258542112469} H12 27 1
1 {} {0.35195420033 0.599351587473 0.409504234635} H13 28 1
1 {} {0.466280961747 0.423589089953 0.401510064297} H14 29 1
1 {} {0.444311286994 0.458377577824 0.251968557064} H15 30 1
1 {} {0.336000968094 0.37417242056 0.43241846258} H16 31 1
1 {} {0.40693953509 0.389053107043 0.511956217349} H17 32 1
1 {} {0.306688263175 0.477583291654 0.547124901671} H18 33 1
1 {} {0.354280995221 0.491574016521 0.602093957746} H19 34 1
1 {} {0.487110040586 0.570450033505 0.30905453866} H20 35 1
1 {} {0.469548913653 0.577895519826 0.414573434604} H21 36 1
6 {} {0.652597008947 0.63768690628 0.498590891723} C4 37 1
14 {} {0.613135868737 0.573869872318 0.450862796215} Si6 38 1
14 {} {0.650181667992 0.724321143365 0.45371992767} Si7 39 1
8 {} {0.610502386175 0.582149698197 0.341223687561} O5 40 1
8 {} {0.632878787889 0.499095383909 0.475016408896} O6 41 1
6 {} {0.556173574059 0.579914445166 0.500416649128} C5 42 1
6 {} {0.602568441566 0.774725604451 0.498459291342} C6 43 1
8 {} {0.646062923101 0.713415419754 0.34322784966} O7 44 1
8 {} {0.697776540676 0.765696635228 0.469443622857} O8 45 1
14 {} {0.643330067602 0.421164675443 0.447115916842} Si8 46 1
7 {} {0.598017630686 0.369036345279 0.465461486451} N4 47 1
14 {} {0.578428519165 0.319680226989 0.376632397779} Si9 48 1
14 {} {0.573175764812 0.365527773248 0.571395834847} Si10 49 1
7 {} {0.608612457057 0.384448707875 0.658618341461} N5 50 1
7 {} {0.613331749303 0.257050465809 0.339250975656} N6 51 1
1 {} {0.648397156525 0.639140345737 0.571656332911} H22 52 1
1 {} {0.686664248721 0.618970610375 0.486125800866} H23 53 1
1 {} {0.622988247118 0.624335768016 0.319198775164} H24 54 1
1 {} {0.556204953751 0.570157002989 0.572569145427} H25 55 1
1 {} {0.534384918829 0.542668383673 0.468556732255} H26 56 1
1 {} {0.541575321698 0.629754372094 0.489136796249} H27 57 1
1 {} {0.601794109827 0.825144169418 0.469064155386} H28 58 1
1 {} {0.604613023653 0.780267604204 0.571400355371} H29 59 1
1 {} {0.570486881625 0.750580202157 0.483321286132} H30 60 1
1 {} {0.653888226879 0.750892384793 0.305239881249} H31 61 1
1 {} {0.698087758843 0.800718099303 0.514063105308} H32 62 1
1 {} {0.654830388469 0.416120633995 0.350450000198} H33 63 1
1 {} {0.682527732367 0.400807468476 0.501989514514} H34 64 1
1 {} {0.536626539368 0.287838149446 0.409618585184} H35 65 1
1 {} {0.570235237474 0.36263070435 0.29720302436} H36 66 1
1 {} {0.536052661051 0.414940100204 0.578143294746} H37 67 1
1 {} {0.556160403855 0.296106020859 0.583510630715} H38 68 1
1 {} {0.615038207262 0.432999079227 0.67357768104} H39 69 1
1 {} {0.635524289067 0.355348210253 0.671845865872} H40 70 1
1 {} {0.6379797625 0.268130934508 0.295021979044} H41 71 1
1 {} {0.622902485939 0.21919613482 0.380457507711} 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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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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Type string atom
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@data
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