iterations/neb0_image01_iter4.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 {} {0.202504869355 0.529181395918 0.30567875059} C1 1 1
14 {} {0.25643633952 0.492197192568 0.263828387134} Si1 2 1
14 {} {0.155810038234 0.537684229824 0.224676048269} Si2 3 1
8 {} {0.26906667308 0.525404614397 0.166069997104} O1 4 1
8 {} {0.296417532821 0.512457909205 0.334829425553} O2 5 1
6 {} {0.254477082359 0.399020233609 0.256811887677} C2 6 1
6 {} {0.124277923396 0.457974809857 0.206922638035} C3 7 1
8 {} {0.180312875502 0.563479904758 0.130387747792} O3 8 1
8 {} {0.120462538966 0.598848886993 0.251559705537} O4 9 1
14 {} {0.34790162535 0.541408581249 0.339873046598} Si3 10 1
7 {} {0.382654789763 0.478484753376 0.381520944937} N1 11 1
14 {} {0.437097018353 0.476938172396 0.340695596687} Si4 12 1
14 {} {0.362267290768 0.424277925858 0.464316442002} Si5 13 1
7 {} {0.333146655714 0.462116268543 0.549734249003} N2 14 1
7 {} {0.459070846789 0.556667398855 0.346853946861} N3 15 1
1 {} {0.190898095525 0.500576718246 0.364157886146} H1 16 1
1 {} {0.210335118577 0.580008654003 0.329859611142} H2 17 1
1 {} {0.243502456295 0.54540710634 0.135330889565} H3 18 1
1 {} {0.249324912958 0.376062129093 0.322682345617} H4 19 1
1 {} {0.286204802083 0.380017442629 0.230025964863} H5 20 1
1 {} {0.227706540943 0.381913336755 0.212115448896} H6 21 1
1 {} {0.0977578392432 0.464136287412 0.156871235266} H7 22 1
1 {} {0.108745250515 0.440205052421 0.269100052167} H8 23 1
1 {} {0.146689041577 0.418164525798 0.183296801384} H9 24 1
1 {} {0.161834384369 0.586595666053 0.0871741699312} H10 25 1
1 {} {0.0920908784587 0.586481153362 0.27764250404} H11 26 1
1 {} {0.364292086987 0.561366101663 0.24999227723} H12 27 1
1 {} {0.346768165632 0.600246818575 0.400958339636} H13 28 1
1 {} {0.461095437665 0.424525688188 0.393288139378} H14 29 1
1 {} {0.439192069046 0.459624089308 0.243892556871} H15 30 1
1 {} {0.330777718066 0.375124354749 0.424065444995} H16 31 1
1 {} {0.401726977348 0.390050525225 0.503633900912} H17 32 1
1 {} {0.301520337941 0.478583021091 0.538799496926} H18 33 1
1 {} {0.349155693232 0.492482691217 0.593745216677} H19 34 1
1 {} {0.481914654402 0.571594634687 0.300858355545} H20 35 1
1 {} {0.464894739402 0.57881823885 0.406834351115} H21 36 1
6 {} {0.657682732782 0.636628521215 0.507018070686} C4 37 1
14 {} {0.618186478451 0.572814831329 0.45909895971} Si6 38 1
14 {} {0.655331633531 0.723280192182 0.462160908201} Si7 39 1
8 {} {0.615929599353 0.581062486589 0.349455747862} O5 40 1
8 {} {0.637891578132 0.498028805195 0.483386173296} O6 41 1
6 {} {0.561085125918 0.578933986308 0.508155020017} C5 42 1
6 {} {0.607743536643 0.773741283484 0.506884153672} C6 43 1
8 {} {0.651018999125 0.71252968272 0.351701658725} O7 44 1
8 {} {0.702933846372 0.764637037346 0.477837024872} O8 45 1
14 {} {0.648505971455 0.420187533689 0.455489120087} Si8 46 1
7 {} {0.603161669623 0.367984601118 0.473616172884} N4 47 1
14 {} {0.5835992671 0.318781777889 0.385102563561} Si9 48 1
14 {} {0.578514189595 0.36468595015 0.580079543457} Si10 49 1
7 {} {0.613702566042 0.383445014401 0.667062348086} N5 50 1
7 {} {0.618657881602 0.256081560123 0.347834091989} N6 51 1
1 {} {0.65354816191 0.638176664915 0.580112747638} H22 52 1
1 {} {0.691741510342 0.617830681069 0.494574959324} H23 53 1
1 {} {0.628225180683 0.623444936398 0.327637362536} H24 54 1
1 {} {0.561259367329 0.568970941049 0.580275819118} H25 55 1
1 {} {0.539007956077 0.541995488868 0.47636042459} H26 56 1
1 {} {0.546664196813 0.628902805236 0.497313082999} H27 57 1
1 {} {0.606992226441 0.824159600651 0.47750542035} H28 58 1
1 {} {0.609803112927 0.779250013795 0.5798222647} H29 59 1
1 {} {0.575675228043 0.749558998919 0.491682875271} H30 60 1
1 {} {0.659051978362 0.749920518249 0.31374962194} H31 61 1
1 {} {0.703290545462 0.799678964027 0.522452520759} H32 62 1
1 {} {0.660048798441 0.41511184047 0.358744323251} H33 63 1
1 {} {0.687686677229 0.399788331849 0.510277936622} H34 64 1
1 {} {0.541844583764 0.28676288613 0.417967589569} H35 65 1
1 {} {0.57545267139 0.361636617505 0.305504814935} H36 66 1
1 {} {0.541314574969 0.4140761411 0.586285098004} H37 67 1
1 {} {0.561292648842 0.295268656801 0.59180500344} H38 68 1
1 {} {0.620290394355 0.432030441585 0.68200370382} H39 69 1
1 {} {0.640726370469 0.354330071683 0.680148465845} H40 70 1
1 {} {0.643277911367 0.267143636496 0.303559601567} H41 71 1
1 {} {0.628207385732 0.218314939618 0.389059131283} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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