iterations/neb0_image02_iter20.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_image02
@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 {} {0.205082389039 0.528746168188 0.309816415761} C1 1 1
14 {} {0.25902046957 0.491746896221 0.268065744734} Si1 2 1
14 {} {0.158366035515 0.537196297125 0.228870114709} Si2 3 1
8 {} {0.271611185102 0.524790569424 0.170247271614} O1 4 1
8 {} {0.299042921714 0.511980730181 0.338956864464} O2 5 1
6 {} {0.257054161583 0.398564171866 0.261046353032} C2 6 1
6 {} {0.126844093403 0.457474165556 0.211108210751} C3 7 1
8 {} {0.182854429666 0.562954033594 0.134529585325} O3 8 1
8 {} {0.123050221604 0.598369826271 0.255842125522} O4 9 1
14 {} {0.35049259236 0.540911820628 0.344108261551} Si3 10 1
7 {} {0.385244349446 0.478046419096 0.385757700802} N1 11 1
14 {} {0.439656505945 0.47640433641 0.344802952248} Si4 12 1
14 {} {0.364882403699 0.423829947636 0.468510999489} Si5 13 1
7 {} {0.335711454109 0.461575704114 0.553944149215} N2 14 1
7 {} {0.461634329502 0.556116113793 0.350930454891} N3 15 1
1 {} {0.193482353031 0.500107022877 0.368298953535} H1 16 1
1 {} {0.212953512526 0.579583102462 0.333972470414} H2 17 1
1 {} {0.246115337216 0.54494624506 0.13944172217} H3 18 1
1 {} {0.251894691582 0.375524906976 0.326843408514} H4 19 1
1 {} {0.288763536055 0.379515873782 0.234291381974} H5 20 1
1 {} {0.23028122244 0.381475361559 0.216331654264} H6 21 1
1 {} {0.100338331924 0.463700385321 0.161032235086} H7 22 1
1 {} {0.11130127755 0.439746246804 0.273288644957} H8 23 1
1 {} {0.149259850431 0.417679733592 0.187489042961} H9 24 1
1 {} {0.164377520523 0.586134545448 0.091380944403} H10 25 1
1 {} {0.0946707977403 0.585968332362 0.281886031272} H11 26 1
1 {} {0.36689284157 0.56094138512 0.254232593993} H12 27 1
1 {} {0.349359850344 0.59980490345 0.40517623418} H13 28 1
1 {} {0.46366401653 0.424023691553 0.397385455679} H14 29 1
1 {} {0.441769007328 0.45907924362 0.248002621647} H15 30 1
1 {} {0.333422576456 0.374703118339 0.428253969096} H16 31 1
1 {} {0.40434890759 0.389551718993 0.507799187177} H17 32 1
1 {} {0.30409165784 0.47807886404 0.542933839474} H18 33 1
1 {} {0.351691128565 0.492039239453 0.597901952625} H19 34 1
1 {} {0.484522517109 0.571089447522 0.305036344966} H20 35 1
1 {} {0.467417807037 0.578357708917 0.410837540021} H21 36 1
6 {} {0.655109714144 0.63712231771 0.502809730531} C4 37 1
14 {} {0.61562273581 0.573261631404 0.454981437234} Si6 38 1
14 {} {0.652705754665 0.723744781683 0.457951987982} Si7 39 1
8 {} {0.613245409935 0.581582253052 0.34533926647} O5 40 1
8 {} {0.635364111062 0.498554374634 0.479202445135} O6 41 1
6 {} {0.558551365437 0.579417861098 0.504157412165} C5 42 1
6 {} {0.605160607918 0.774237557588 0.502739992062} C6 43 1
8 {} {0.648423426049 0.71301144028 0.347516832059} O7 44 1
8 {} {0.700343158915 0.765171350098 0.473556808473} O8 45 1
14 {} {0.645990173843 0.420695329902 0.451387235666} Si8 46 1
7 {} {0.600626318542 0.368395299209 0.469185430519} N4 47 1
14 {} {0.581057765564 0.319336088881 0.380928818729} Si9 48 1
14 {} {0.575975223698 0.365149582567 0.576127995486} Si10 49 1
7 {} {0.611111548468 0.383912683641 0.662573663963} N5 50 1
7 {} {0.616032729678 0.25648157319 0.343505786027} N6 51 1
1 {} {0.650990375837 0.638644383456 0.575884233311} H22 52 1
1 {} {0.689191286561 0.618389902333 0.490349223147} H23 53 1
1 {} {0.62562326396 0.623893913819 0.323457271973} H24 54 1
1 {} {0.558643932376 0.569511135237 0.576332958593} H25 55 1
1 {} {0.536541215142 0.542405863612 0.472328714276} H26 56 1
1 {} {0.544082798879 0.629349627425 0.493185160854} H27 57 1
1 {} {0.604404623344 0.824654285804 0.47329685584} H28 58 1
1 {} {0.607204105726 0.779771488724 0.575684439991} H29 59 1
1 {} {0.573099831959 0.750085900756 0.487532262173} H30 60 1
1 {} {0.656476177736 0.750370852226 0.309549022558} H31 61 1
1 {} {0.700700172334 0.800190111125 0.518261497365} H32 62 1
1 {} {0.657450416778 0.415594450835 0.35456775705} H33 63 1
1 {} {0.685107966524 0.400298807495 0.506129343349} H34 64 1
1 {} {0.539300426624 0.287344223544 0.413777983175} H35 65 1
1 {} {0.572887088072 0.362118547346 0.301395002401} H36 66 1
1 {} {0.538692064327 0.414498881472 0.58222368454} H37 67 1
1 {} {0.558751227852 0.295657538704 0.587660213184} H38 68 1
1 {} {0.617678980608 0.432466161293 0.677794495839} H39 69 1
1 {} {0.638137808916 0.354855545185 0.676024413972} H40 70 1
1 {} {0.640659345186 0.267632497536 0.299276259173} H41 71 1
1 {} {0.625568421049 0.218736417611 0.384779056404} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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