iterations/neb0_image09_iter67.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_image09
@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 {} {0.225547876444 0.524331569106 0.346359236424} C1 1 1
14 {} {0.277933146697 0.48644252641 0.305626911221} Si1 2 1
14 {} {0.179900491148 0.533796440723 0.265668857588} Si2 3 1
8 {} {0.292888860253 0.516538819688 0.207602663732} O1 4 1
8 {} {0.313188467848 0.514608500563 0.383406003173} O2 5 1
6 {} {0.279978101483 0.394102007884 0.299590640679} C2 6 1
6 {} {0.149700461422 0.453227549643 0.247697044583} C3 7 1
8 {} {0.205388391868 0.561094047563 0.172960365774} O3 8 1
8 {} {0.14424474694 0.594109043677 0.294135579931} O4 9 1
14 {} {0.366205897081 0.535155759644 0.381532498501} Si3 10 1
7 {} {0.393981093725 0.460204299391 0.400345714719} N1 11 1
14 {} {0.44403797209 0.467995264469 0.327262604661} Si4 12 1
14 {} {0.382572920269 0.412379082104 0.503829625394} Si5 13 1
7 {} {0.357903763784 0.458699183102 0.589305507492} N2 14 1
7 {} {0.433879418865 0.538157833348 0.290596548753} N3 15 1
1 {} {0.215616372985 0.495882249552 0.40581931355} H1 16 1
1 {} {0.236085420898 0.574283179345 0.369300379806} H2 17 1
1 {} {0.269746300089 0.541034599091 0.175785634453} H3 18 1
1 {} {0.274920265038 0.370848912101 0.365001416852} H4 19 1
1 {} {0.311909993317 0.375790289752 0.273063149664} H5 20 1
1 {} {0.253828468483 0.375996205883 0.254448702396} H6 21 1
1 {} {0.123138555937 0.458913871683 0.197642134137} H7 22 1
1 {} {0.134511230996 0.436260114693 0.310686222753} H8 23 1
1 {} {0.17234259745 0.413239594427 0.225055629135} H9 24 1
1 {} {0.187110046269 0.582955971068 0.128828611859} H10 25 1
1 {} {0.116961482861 0.579886071657 0.321883730068} H11 26 1
1 {} {0.374810241286 0.564300726901 0.27408466145} H12 27 1
1 {} {0.374448057143 0.587119985295 0.43867432868} H13 28 1
1 {} {0.4789614417 0.458848087467 0.382932582086} H14 29 1
1 {} {0.443599253659 0.409789692772 0.263566951967} H15 30 1
1 {} {0.352125636894 0.359080696827 0.480453655256} H16 31 1
1 {} {0.426010890183 0.387474394177 0.539973852906} H17 32 1
1 {} {0.325453893211 0.473107615395 0.582583920719} H18 33 1
1 {} {0.376033256752 0.485682037688 0.633844104364} H19 34 1
1 {} {0.449552671054 0.57117760245 0.299220349391} H20 35 1
1 {} {0.381811760529 0.599639171458 0.302820239356} H21 36 1
6 {} {0.65780187258 0.656140207294 0.467717208034} C4 37 1
14 {} {0.615396880962 0.579467151762 0.446924246126} Si6 38 1
14 {} {0.637286886546 0.736742619107 0.417371699761} Si7 39 1
8 {} {0.584849106451 0.594573647715 0.356550301333} O5 40 1
8 {} {0.633129749569 0.499543834278 0.437337376833} O6 41 1
6 {} {0.57433000847 0.578694917736 0.54369178517} C5 42 1
6 {} {0.586073578424 0.774027992431 0.464725980522} C6 43 1
8 {} {0.630515183204 0.718802231733 0.310132084656} O7 44 1
8 {} {0.677674590594 0.786956274241 0.427964856167} O8 45 1
14 {} {0.628317363021 0.420524336109 0.414899913256} Si8 46 1
7 {} {0.578187198987 0.376390861624 0.433276138495} N4 47 1
14 {} {0.558942118542 0.325296339448 0.346194796301} Si9 48 1
14 {} {0.55570841813 0.369099938125 0.541794746344} Si10 49 1
7 {} {0.592427312079 0.385023737871 0.627245147865} N5 50 1
7 {} {0.592405883766 0.261733384757 0.306267730247} N6 51 1
1 {} {0.6523186237 0.652783004399 0.540577445826} H22 52 1
1 {} {0.693082637828 0.647003781025 0.463398646628} H23 53 1
1 {} {0.592481813942 0.622033417048 0.308047087318} H24 54 1
1 {} {0.582468837618 0.605866728694 0.588337465107} H25 55 1
1 {} {0.576714097555 0.537329545058 0.568998737358} H26 56 1
1 {} {0.547027277879 0.58947985393 0.521207242694} H27 57 1
1 {} {0.584245767276 0.823406551723 0.43429491348} H28 58 1
1 {} {0.585617488919 0.782030795093 0.53676138979} H29 59 1
1 {} {0.554750835884 0.749574600854 0.447881152659} H30 60 1
1 {} {0.632510070074 0.755368219973 0.269135859992} H31 61 1
1 {} {0.680249154642 0.81484251697 0.48059824754} H32 62 1
1 {} {0.634756707373 0.416036661976 0.316613790077} H33 63 1
1 {} {0.665262042642 0.393688963676 0.467107959653} H34 64 1
1 {} {0.517549494237 0.292300981905 0.377759861943} H35 65 1
1 {} {0.549572490568 0.367013117746 0.265617698395} H36 66 1
1 {} {0.519570908248 0.417553514295 0.558467930625} H37 67 1
1 {} {0.537164461745 0.299380703775 0.549880863501} H38 68 1
1 {} {0.595519439293 0.433844791202 0.644859365106} H39 69 1
1 {} {0.619600075164 0.358881132573 0.641826170535} H40 70 1
1 {} {0.616620640628 0.271888122901 0.260693081475} H41 71 1
1 {} {0.601219421008 0.221825690358 0.34405967699} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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