iterations/neb0_image03_iter8.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 {} {0.207665200214 0.52824127195 0.314036130372} C1 1 1
14 {} {0.261588115383 0.491257446494 0.272277705782} Si1 2 1
14 {} {0.160995836721 0.53671744256 0.232979689682} Si2 3 1
8 {} {0.274169887986 0.524305151211 0.174428685038} O1 4 1
8 {} {0.30163016575 0.511508634475 0.343115116929} O2 5 1
6 {} {0.259629323073 0.398101415302 0.265189846151} C2 6 1
6 {} {0.129435850936 0.457019540018 0.215282484587} C3 7 1
8 {} {0.185515556857 0.56254299925 0.138753356751} O3 8 1
8 {} {0.125667106827 0.597859941972 0.260006908398} O4 9 1
14 {} {0.353109259063 0.54051815371 0.348367329023} Si3 10 1
7 {} {0.387839162802 0.477555909227 0.389911600533} N1 11 1
14 {} {0.442160336779 0.475922824974 0.348841280834} Si4 12 1
14 {} {0.367441007352 0.42333888077 0.472676672565} Si5 13 1
7 {} {0.338303993711 0.461117939938 0.558103054024} N2 14 1
7 {} {0.464040571887 0.555594190108 0.35495163785} N3 15 1
1 {} {0.196080983128 0.499622860864 0.37247887114} H1 16 1
1 {} {0.215536567749 0.579063694052 0.338177275262} H2 17 1
1 {} {0.248686234596 0.544476627482 0.143636190443} H3 18 1
1 {} {0.254489838252 0.375077368972 0.330998044339} H4 19 1
1 {} {0.291353371583 0.379024940389 0.238454602155} H5 20 1
1 {} {0.232875295473 0.380968230305 0.22052346637} H6 21 1
1 {} {0.102928128972 0.463224186121 0.165228090888} H7 22 1
1 {} {0.113900044366 0.439271403239 0.277483714623} H8 23 1
1 {} {0.151853488678 0.417210091893 0.191674320817} H9 24 1
1 {} {0.166995636583 0.585641960883 0.0955950113612} H10 25 1
1 {} {0.0972677847479 0.58551175585 0.286033320431} H11 26 1
1 {} {0.369453096714 0.560422886923 0.258498497634} H12 27 1
1 {} {0.351939740441 0.599263976443 0.409297754105} H13 28 1
1 {} {0.466263955979 0.423622546471 0.401600292001} H14 29 1
1 {} {0.444357341249 0.45863348815 0.25228737659} H15 30 1
1 {} {0.33596466751 0.374187123545 0.432428408614} H16 31 1
1 {} {0.406906134745 0.389078589403 0.511977894998} H17 32 1
1 {} {0.306686790746 0.477639832354 0.547175583141} H18 33 1
1 {} {0.354293628738 0.49155632617 0.602099259285} H19 34 1
1 {} {0.487074357435 0.570635075145 0.309361209041} H20 35 1
1 {} {0.469914877889 0.577881955307 0.414762370466} H21 36 1
6 {} {0.652515341948 0.637560733107 0.498643890724} C4 37 1
14 {} {0.613067577948 0.573784028803 0.450758354272} Si6 38 1
14 {} {0.650199827104 0.72425847098 0.453820875668} Si7 39 1
8 {} {0.610657736615 0.58204053385 0.341031613726} O5 40 1
8 {} {0.632781751388 0.499047100352 0.475046373588} O6 41 1
6 {} {0.55604075587 0.579886773498 0.50010560072} C5 42 1
6 {} {0.602594454413 0.774699909193 0.498526334352} C6 43 1
8 {} {0.645934012689 0.713448487025 0.34327620108} O7 44 1
8 {} {0.697748572542 0.765603923638 0.469473876119} O8 45 1
14 {} {0.643291071143 0.421124698162 0.447109336163} Si8 46 1
7 {} {0.598024429314 0.369009251191 0.465521031395} N4 47 1
14 {} {0.578449499333 0.319595529323 0.376679629163} Si9 48 1
14 {} {0.573247029848 0.36559222752 0.571367916888} Si10 49 1
7 {} {0.608604102016 0.384417238784 0.658796377831} N5 50 1
7 {} {0.613429964893 0.25707105152 0.339404413875} N6 51 1
1 {} {0.648391101295 0.639128431141 0.571730179745} H22 52 1
1 {} {0.686576220112 0.618848471841 0.486190452547} H23 53 1
1 {} {0.623051271241 0.624397663341 0.319241223394} H24 54 1
1 {} {0.556104637052 0.569991497176 0.572128710291} H25 55 1
1 {} {0.534118066675 0.542892784645 0.468208471877} H26 56 1
1 {} {0.541531453991 0.629832279787 0.489003705172} H27 57 1
1 {} {0.601809807166 0.825114256223 0.469103412163} H28 58 1
1 {} {0.604620426499 0.780219070227 0.571480537619} H29 59 1
1 {} {0.570502661891 0.750544026557 0.483323782995} H30 60 1
1 {} {0.653888365629 0.750892088286 0.305311454128} H31 61 1
1 {} {0.698115580873 0.800632231458 0.514051278457} H32 62 1
1 {} {0.654875762467 0.416085780731 0.350379997521} H33 63 1
1 {} {0.68253934719 0.400760292916 0.501964129084} H34 64 1
1 {} {0.536671886281 0.287758933483 0.409577889152} H35 65 1
1 {} {0.570265413424 0.362599715017 0.297128994111} H36 66 1
1 {} {0.536135980336 0.415002842345 0.578011970991} H37 67 1
1 {} {0.556148220744 0.296170442452 0.583479713478} H38 68 1
1 {} {0.615110995229 0.432999564769 0.673619006153} H39 69 1
1 {} {0.635566309058 0.355302711112 0.671830900897} H40 70 1
1 {} {0.638062062907 0.268103115427 0.295165067888} H41 71 1
1 {} {0.622992823444 0.21927010906 0.380622357} H42 72 1
@end
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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
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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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Type string atom
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