iterations/neb0_image01_iter7.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_image01
@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 {} {0.202485860875 0.529207733875 0.305672010425} C1 1 1
14 {} {0.256406108057 0.492196768686 0.263848546168} Si1 2 1
14 {} {0.155811029712 0.537668421669 0.224627396183} Si2 3 1
8 {} {0.269041211083 0.525355844181 0.166058691036} O1 4 1
8 {} {0.296449913108 0.51241690488 0.334778651141} O2 5 1
6 {} {0.254477426202 0.399042534499 0.256814826551} C2 6 1
6 {} {0.124271429812 0.457980887101 0.20692375108} C3 7 1
8 {} {0.180321000482 0.563454588414 0.130366594994} O3 8 1
8 {} {0.120480076925 0.598814531537 0.251617754521} O4 9 1
14 {} {0.347911183175 0.541449451816 0.339850788022} Si3 10 1
7 {} {0.38267477896 0.47851382084 0.381520817082} N1 11 1
14 {} {0.43710448337 0.476913575492 0.340704391869} Si4 12 1
14 {} {0.362285360628 0.424270248202 0.464298373568} Si5 13 1
7 {} {0.333138487484 0.46208683451 0.549719304543} N2 14 1
7 {} {0.459070425985 0.55662879053 0.346881578757} N3 15 1
1 {} {0.19090088483 0.50057289632 0.364114163491} H1 16 1
1 {} {0.210354510472 0.580018614188 0.329822443285} H2 17 1
1 {} {0.243509048071 0.545422789292 0.135290531946} H3 18 1
1 {} {0.24932599314 0.376035278307 0.32263964141} H4 19 1
1 {} {0.286197764102 0.379979847392 0.230059589418} H5 20 1
1 {} {0.227709239015 0.381920404052 0.212150107805} H6 21 1
1 {} {0.0977539500457 0.46415963725 0.156865513075} H7 22 1
1 {} {0.108737645421 0.440218257618 0.269114919781} H8 23 1
1 {} {0.14668399394 0.418161662469 0.183304203166} H9 24 1
1 {} {0.161829622255 0.586594857053 0.0872022343079} H10 25 1
1 {} {0.0920910137663 0.586463564524 0.277662952092} H11 26 1
1 {} {0.364284421036 0.561364162448 0.250067709175} H12 27 1
1 {} {0.346770598541 0.600207640815 0.400916598819} H13 28 1
1 {} {0.461079464891 0.424528828356 0.393245989708} H14 29 1
1 {} {0.439189811774 0.459620102867 0.24393700741} H15 30 1
1 {} {0.330788421801 0.37513736142 0.424064756929} H16 31 1
1 {} {0.40173281911 0.390038870019 0.503618566203} H17 32 1
1 {} {0.301519082224 0.478582208998 0.538807025343} H18 33 1
1 {} {0.349126943955 0.492487609917 0.593720586492} H19 34 1
1 {} {0.481914783621 0.571597678316 0.300918008414} H20 35 1
1 {} {0.464924322162 0.578830433588 0.40678739997} H21 36 1
6 {} {0.657678839298 0.636629681035 0.507000843346} C4 37 1
14 {} {0.618180971349 0.572837054391 0.459113846876} Si6 38 1
14 {} {0.655345387881 0.723288679571 0.462145151416} Si7 39 1
8 {} {0.615948259119 0.581057608735 0.349452112349} O5 40 1
8 {} {0.63792652054 0.498047489563 0.483430065408} O6 41 1
6 {} {0.561074515261 0.578926824589 0.508202613909} C5 42 1
6 {} {0.607748326656 0.773763422502 0.506893926564} C6 43 1
8 {} {0.651087497084 0.712509853981 0.35166885947} O7 44 1
8 {} {0.702884112446 0.764675018367 0.477824216247} O8 45 1
14 {} {0.648516895953 0.420201428484 0.455514485333} Si8 46 1
7 {} {0.603157132527 0.367995399549 0.473645061481} N4 47 1
14 {} {0.583586919418 0.318777993534 0.385129548752} Si9 48 1
14 {} {0.578512634747 0.364675639136 0.580021776247} Si10 49 1
7 {} {0.613693519778 0.383434133863 0.667084668872} N5 50 1
7 {} {0.618648719834 0.256092771481 0.347821737307} N6 51 1
1 {} {0.653562317396 0.638180910179 0.580107482057} H22 52 1
1 {} {0.691743652472 0.617880318258 0.494575387904} H23 53 1
1 {} {0.628223311887 0.623449995538 0.327616726532} H24 54 1
1 {} {0.561228309357 0.568987729257 0.58030960971} H25 55 1
1 {} {0.539003455094 0.541999611231 0.476391028819} H26 56 1
1 {} {0.546649221686 0.628879232473 0.497324973161} H27 57 1
1 {} {0.606986595551 0.824170085063 0.477491937469} H28 58 1
1 {} {0.609798775092 0.779260276065 0.579848242198} H29 59 1
1 {} {0.575674580017 0.749577127947 0.491695053627} H30 60 1
1 {} {0.659066491865 0.749933440733 0.313723245845} H31 61 1
1 {} {0.70329030317 0.799685986107 0.522444360463} H32 62 1
1 {} {0.66004812946 0.415113717641 0.358743652671} H33 63 1
1 {} {0.687703356117 0.399780015166 0.510317463088} H34 64 1
1 {} {0.541847105699 0.286792191367 0.417950994305} H35 65 1
1 {} {0.575449763411 0.361637377738 0.305502226805} H36 66 1
1 {} {0.541291566727 0.414060327699 0.586301572987} H37 67 1
1 {} {0.561301132345 0.295222643472 0.591802145755} H38 68 1
1 {} {0.620286291136 0.432039967982 0.681984813203} H39 69 1
1 {} {0.640733942952 0.354339314022 0.680171437064} H40 70 1
1 {} {0.643259637865 0.2671521295 0.303529302743} H41 71 1
1 {} {0.628186555653 0.218303920617 0.389034128561} 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 {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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