iterations/neb0_image07_iter71.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 {} {0.200577920892 0.527600498591 0.306136227543} C1 1 1
14 {} {0.255931320166 0.4906280814 0.262641141405} Si1 2 1
14 {} {0.154535292579 0.537038990257 0.221867214751} Si2 3 1
8 {} {0.27042008753 0.54296849268 0.17681506423} O1 4 1
8 {} {0.308987227427 0.484840678342 0.325362161952} O2 5 1
6 {} {0.250882689433 0.400152670542 0.246256355096} C2 6 1
6 {} {0.11997677946 0.457946596432 0.2022141602} C3 7 1
8 {} {0.177678688369 0.554731853771 0.119202221365} O3 8 1
8 {} {0.11812820222 0.603212900542 0.234352719079} O4 9 1
14 {} {0.3638054709 0.551884375064 0.352775663344} Si3 10 1
7 {} {0.409739626867 0.502333201639 0.438883650343} N1 11 1
14 {} {0.493095591523 0.498004088632 0.473947288305} Si4 12 1
14 {} {0.366150351553 0.43368596673 0.478389697518} Si5 13 1
7 {} {0.329902763432 0.475481631727 0.548409389414} N2 14 1
7 {} {0.640249949797 0.548890385176 0.577025576529} N3 15 1
1 {} {0.186188499701 0.498610615773 0.362824141568} H1 16 1
1 {} {0.203548128804 0.581147094929 0.329639912857} H2 17 1
1 {} {0.239741921251 0.546612918506 0.139009146633} H3 18 1
1 {} {0.247310710191 0.380589868479 0.314635897474} H4 19 1
1 {} {0.283289165657 0.383878158193 0.220758162238} H5 20 1
1 {} {0.224869053072 0.38377332722 0.205664098125} H6 21 1
1 {} {0.0927648717545 0.462023239137 0.150761241276} H7 22 1
1 {} {0.104830311553 0.43547340798 0.264521145969} H8 23 1
1 {} {0.145041768025 0.420021495869 0.176349632813} H9 24 1
1 {} {0.16346737002 0.582719996076 0.082100186629} H10 25 1
1 {} {0.0909924865838 0.598575735394 0.263378256548} H11 26 1
1 {} {0.375317029185 0.564814627729 0.254053909815} H12 27 1
1 {} {0.336881989492 0.608999843366 0.400029248348} H13 28 1
1 {} {0.468382834079 0.300367728495 0.506542285947} H14 29 1
1 {} {0.484098448469 0.627354733715 0.330866993935} H15 30 1
1 {} {0.335954132451 0.398144761052 0.380223651926} H16 31 1
1 {} {0.406734901199 0.390238414309 0.49502888783} H17 32 1
1 {} {0.295226537603 0.476040186542 0.521681223995} H18 33 1
1 {} {0.356530040237 0.493140845962 0.588981742727} H19 34 1
1 {} {0.600300126842 0.566976381507 0.353979260348} H20 35 1
1 {} {0.711002085377 0.532424923155 0.8147661434} H21 36 1
6 {} {0.581674089344 0.648535267122 0.51185650953} C4 37 1
14 {} {0.570064580312 0.565498168695 0.404928275274} Si6 38 1
14 {} {0.630051900324 0.726878454151 0.463106252398} Si7 39 1
8 {} {0.650747631802 0.5553932736 0.240128388256} O5 40 1
8 {} {0.586411490014 0.488069323692 0.470855180445} O6 41 1
6 {} {0.46198390921 0.583801243018 0.310619450331} C5 42 1
6 {} {0.605688592393 0.77950138071 0.516188722937} C6 43 1
8 {} {0.651374899646 0.69834519637 0.359392248831} O7 44 1
8 {} {0.693602772485 0.703080698333 0.509813790666} O8 45 1
14 {} {0.640243125037 0.410011545776 0.458631141924} Si8 46 1
7 {} {0.599929541031 0.358203066677 0.472435616011} N4 47 1
14 {} {0.592987527468 0.318802095377 0.39783550679} Si9 48 1
14 {} {0.576037226701 0.375337222902 0.585772524367} Si10 49 1
7 {} {0.608191562389 0.387489843518 0.668922302234} N5 50 1
7 {} {0.624879738559 0.257928318815 0.360558760191} N6 51 1
1 {} {0.597710791452 0.618414626064 0.589977209006} H22 52 1
1 {} {0.597224207314 0.526579788838 0.433011826653} H23 53 1
1 {} {0.663401176139 0.644475434265 0.299298777092} H24 54 1
1 {} {0.420332591646 0.456299565753 0.409150514163} H25 55 1
1 {} {0.416258443571 0.616259832755 0.136598885686} H26 56 1
1 {} {0.500627771927 0.741667634519 0.376565322834} H27 57 1
1 {} {0.611092278812 0.824895197106 0.483009154135} H28 58 1
1 {} {0.611825574122 0.776873131852 0.589218939927} H29 59 1
1 {} {0.579227503884 0.746303227072 0.497738586785} H30 60 1
1 {} {0.664695437386 0.748594226864 0.345186355565} H31 61 1
1 {} {0.701981635198 0.775480728644 0.521968975019} H32 62 1
1 {} {0.663972005066 0.425227068321 0.36138453318} H33 63 1
1 {} {0.682607251914 0.417083518144 0.51022887012} H34 64 1
1 {} {0.546235153835 0.292445852359 0.423811746225} H35 65 1
1 {} {0.577998795893 0.361919955661 0.309893594461} H36 66 1
1 {} {0.539223485992 0.416069591036 0.559337233653} H37 67 1
1 {} {0.563427949542 0.29963998125 0.593983846412} H38 68 1
1 {} {0.622460770452 0.436071947282 0.679299276056} H39 69 1
1 {} {0.635188803864 0.350548220326 0.674833899079} H40 70 1
1 {} {0.649687275188 0.268460267291 0.317005711609} H41 71 1
1 {} {0.636096067045 0.225789928595 0.407187411503} 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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Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@end
@data
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