iterations/neb0_image03_iter57.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 {} {0.208105306797 0.528147089059 0.313755591104} C1 1 1
14 {} {0.261977934551 0.490645117325 0.272217663032} Si1 2 1
14 {} {0.161415128463 0.53656815633 0.233135730061} Si2 3 1
8 {} {0.273933916097 0.521431696654 0.172941162487} O1 4 1
8 {} {0.301850739388 0.511720415256 0.342168035407} O2 5 1
6 {} {0.259518993405 0.397429613712 0.266216755416} C2 6 1
6 {} {0.129522798733 0.457177392662 0.215287491664} C3 7 1
8 {} {0.185711424562 0.56278637021 0.138836481727} O3 8 1
8 {} {0.126268733569 0.597602737647 0.261648135999} O4 9 1
14 {} {0.353367887146 0.540524168643 0.348781662841} Si3 10 1
7 {} {0.387792871835 0.477560473825 0.390400339879} N1 11 1
14 {} {0.441580533985 0.475107307491 0.347098032461} Si4 12 1
14 {} {0.367604482918 0.423435394648 0.472785889941} Si5 13 1
7 {} {0.338271572478 0.460542621986 0.55853105814} N2 14 1
7 {} {0.462010265368 0.555837663242 0.350032457444} N3 15 1
1 {} {0.196465183629 0.499965563949 0.372523685358} H1 16 1
1 {} {0.216075785873 0.579075714085 0.337469187426} H2 17 1
1 {} {0.248891955905 0.544050631741 0.143288658941} H3 18 1
1 {} {0.254151220401 0.374113797987 0.331828272007} H4 19 1
1 {} {0.291176110257 0.378151644637 0.239392518267} H5 20 1
1 {} {0.232738949308 0.380900453612 0.221163364716} H6 21 1
1 {} {0.10314873241 0.463846724022 0.165164505311} H7 22 1
1 {} {0.113763856427 0.439882650596 0.277445262408} H8 23 1
1 {} {0.151573822053 0.4168784853 0.191873044764} H9 24 1
1 {} {0.166953661096 0.585960580227 0.0960873852349} H10 25 1
1 {} {0.097699084379 0.584704903551 0.286616223533} H11 26 1
1 {} {0.369934714768 0.561291890269 0.259789064759} H12 27 1
1 {} {0.351911194102 0.599277231523 0.410671491111} H13 28 1
1 {} {0.466352525627 0.424006247487 0.399747467622} H14 29 1
1 {} {0.443571183246 0.456034627919 0.250647239196} H15 30 1
1 {} {0.336212354863 0.373880433932 0.43245766592} H16 31 1
1 {} {0.407183570987 0.388746996326 0.511988440058} H17 32 1
1 {} {0.306622154678 0.47706418035 0.546709405049} H18 33 1
1 {} {0.353881907849 0.491739494 0.601806317091} H19 34 1
1 {} {0.487169308013 0.56909593357 0.308043354157} H20 35 1
1 {} {0.46619028111 0.578564745526 0.410007852793} H21 36 1
6 {} {0.653471969779 0.638378372229 0.498322053216} C4 37 1
14 {} {0.61378746393 0.574655887611 0.451985240629} Si6 38 1
14 {} {0.650485810895 0.72496029361 0.453197507965} Si7 39 1
8 {} {0.609002270322 0.583069860827 0.3427601091} O5 40 1
8 {} {0.633952015123 0.499758034711 0.475284950181} O6 41 1
6 {} {0.557548204173 0.579798697768 0.504066476713} C5 42 1
6 {} {0.602576191521 0.775043059972 0.497682839939} C6 43 1
8 {} {0.647181971983 0.713324198343 0.34269715546} O7 44 1
8 {} {0.697850117126 0.766888188942 0.469266657606} O8 45 1
14 {} {0.643438440713 0.421370129843 0.447146656358} Si8 46 1
7 {} {0.598021586611 0.36965975068 0.46608783117} N4 47 1
14 {} {0.578140906692 0.320055701579 0.375893969213} Si9 48 1
14 {} {0.572673319184 0.364945736658 0.57043375504} Si10 49 1
7 {} {0.608215227219 0.384787311212 0.657355033293} N5 50 1
7 {} {0.612463684829 0.256812157621 0.338216945676} N6 51 1
1 {} {0.648992366981 0.63968278391 0.571329227886} H22 52 1
1 {} {0.687701832801 0.620435203241 0.485865996261} H23 53 1
1 {} {0.622356930327 0.62382812312 0.319220058343} H24 54 1
1 {} {0.557591137454 0.57180211464 0.576577287223} H25 55 1
1 {} {0.536738858445 0.540780886802 0.473316201895} H26 56 1
1 {} {0.541872423287 0.628703906394 0.490458941514} H27 57 1
1 {} {0.601603723208 0.825512758519 0.468524201147} H28 58 1
1 {} {0.604731025939 0.780668709859 0.570626142232} H29 59 1
1 {} {0.570426537011 0.750898838516 0.483098965264} H30 60 1
1 {} {0.654009746437 0.750915412761 0.304487331145} H31 61 1
1 {} {0.697926438391 0.801815401313 0.514452715976} H32 62 1
1 {} {0.654600868022 0.416300029846 0.350911401856} H33 63 1
1 {} {0.682592552025 0.400993830116 0.502519765202} H34 64 1
1 {} {0.536330317308 0.288800064634 0.410264888128} H35 65 1
1 {} {0.569958821664 0.363267967222 0.297748040527} H36 66 1
1 {} {0.535292958383 0.413973542293 0.579414748776} H37 67 1
1 {} {0.556380443732 0.295510061242 0.583889599332} H38 68 1
1 {} {0.61438346323 0.434171809108 0.673808579692} H39 69 1
1 {} {0.635903367013 0.354877819578 0.672384718616} H40 70 1
1 {} {0.637047580133 0.268301121064 0.293742270933} H41 71 1
1 {} {0.621827274759 0.21880578223 0.378212920823} 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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@data
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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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Table string {{}}
Type string atom
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@data
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