iterations/neb0_image04_iter16.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_image04
@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 {} {0.210280872505 0.527769990408 0.31822973401} C1 1 1
14 {} {0.264197178139 0.490769927155 0.276453289201} Si1 2 1
14 {} {0.163600655527 0.536251200602 0.237236767498} Si2 3 1
8 {} {0.276774117288 0.523785209862 0.178593935734} O1 4 1
8 {} {0.304188867191 0.511064615801 0.347350495408} O2 5 1
6 {} {0.262248079168 0.397605458574 0.269412824937} C2 6 1
6 {} {0.132049062923 0.456545445491 0.21953298181} C3 7 1
8 {} {0.188095341369 0.562083431334 0.142953005899} O3 8 1
8 {} {0.128256127543 0.597331662288 0.264238264111} O4 9 1
14 {} {0.355662369198 0.540015367486 0.352521872075} Si3 10 1
7 {} {0.390366058536 0.477078184929 0.394177568435} N1 11 1
14 {} {0.444635511363 0.47535175659 0.352987588622} Si4 12 1
14 {} {0.370034676891 0.422862520702 0.476953528696} Si5 13 1
7 {} {0.340901384497 0.460658315934 0.562313498147} N2 14 1
7 {} {0.466305901453 0.5552024386 0.358638330889} N3 15 1
1 {} {0.19867962685 0.499144340862 0.376694807224} H1 16 1
1 {} {0.218140650137 0.578594864708 0.342399260692} H2 17 1
1 {} {0.251280633109 0.54399145683 0.147854398546} H3 18 1
1 {} {0.257091991523 0.374589350846 0.335222825491} H4 19 1
1 {} {0.293961382932 0.378540246973 0.242671262583} H5 20 1
1 {} {0.2354787718 0.380492291725 0.224730802863} H6 21 1
1 {} {0.105537988196 0.46274197106 0.169460876881} H7 22 1
1 {} {0.11650875794 0.438793906356 0.281715367317} H8 23 1
1 {} {0.154450539944 0.416733536932 0.195903591428} H9 24 1
1 {} {0.169589186648 0.585186033405 0.0997731703572} H10 25 1
1 {} {0.0998626537797 0.585003711968 0.290273654392} H11 26 1
1 {} {0.372061873342 0.55995247711 0.262685524291} H12 27 1
1 {} {0.354546995016 0.598812919781 0.413547324536} H13 28 1
1 {} {0.468875836323 0.42322295592 0.405784452627} H14 29 1
1 {} {0.446956258241 0.458070025706 0.256402320213} H15 30 1
1 {} {0.338568803351 0.37371409175 0.436636747779} H16 31 1
1 {} {0.409519186444 0.388604202019 0.516176427153} H17 32 1
1 {} {0.309288671264 0.477149139695 0.551380330515} H18 33 1
1 {} {0.35689468348 0.491059021691 0.606308204803} H19 34 1
1 {} {0.48964209827 0.570081422797 0.313524615891} H20 35 1
1 {} {0.472176839368 0.577407252966 0.41850112035} H21 36 1
6 {} {0.649956930004 0.638086584499 0.494409482381} C4 37 1
14 {} {0.610553349928 0.574277576655 0.446642419186} Si6 38 1
14 {} {0.647561263715 0.724718404047 0.449564405204} Si7 39 1
8 {} {0.608001808787 0.582547971052 0.336916546371} O5 40 1
8 {} {0.630183858355 0.499512007176 0.470831116392} O6 41 1
6 {} {0.55366071855 0.580486158133 0.496237153761} C5 42 1
6 {} {0.599973388125 0.775194233327 0.4942762085} C6 43 1
8 {} {0.643314007171 0.71393565345 0.339088639228} O7 44 1
8 {} {0.695140266887 0.766106215651 0.465225931264} O8 45 1
14 {} {0.640740029642 0.421599269098 0.442953770734} Si8 46 1
7 {} {0.595388800106 0.36945362663 0.461057877586} N4 47 1
14 {} {0.575843577163 0.320198621058 0.372490314067} Si9 48 1
14 {} {0.570711023008 0.366111703692 0.56751457343} Si10 49 1
7 {} {0.605941011719 0.384865165446 0.654502105137} N5 50 1
7 {} {0.610868293053 0.257514199052 0.335184634888} N6 51 1
1 {} {0.645794542476 0.639597367198 0.567483513503} H22 52 1
1 {} {0.68400840181 0.619333821767 0.48197189623} H23 53 1
1 {} {0.620434218451 0.624844834517 0.315045713435} H24 54 1
1 {} {0.553599004657 0.570529197311 0.568279339539} H25 55 1
1 {} {0.531946039987 0.543240872764 0.464365322235} H26 56 1
1 {} {0.539013553084 0.630278051649 0.484888307369} H27 57 1
1 {} {0.599213758956 0.825618728093 0.464875088146} H28 58 1
1 {} {0.602023405325 0.780698468323 0.567230182231} H29 59 1
1 {} {0.567899125853 0.751034254388 0.479101201993} H30 60 1
1 {} {0.651283807334 0.751349346756 0.301115922503} H31 61 1
1 {} {0.695521784729 0.801127875727 0.509858559676} H32 62 1
1 {} {0.652276824108 0.416576724663 0.346180156748} H33 63 1
1 {} {0.679941449524 0.40124110137 0.497741542992} H34 64 1
1 {} {0.534075793332 0.288217896886 0.405338225369} H35 65 1
1 {} {0.567666282283 0.36306322046 0.292901074795} H36 66 1
1 {} {0.533519776247 0.415483780738 0.573773429055} H37 67 1
1 {} {0.553542251446 0.296647007267 0.57920413124} H38 68 1
1 {} {0.612519464578 0.433470998164 0.669384300033} H39 69 1
1 {} {0.632971532579 0.355779712237 0.667600536754} H40 70 1
1 {} {0.635481225341 0.268579633922 0.290917344321} H41 71 1
1 {} {0.620397645943 0.219721909412 0.37641638923} H42 72 1
@end
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Constraints string {a b c A B G}
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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}}}
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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