iterations/neb0_image05_iter60.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_image05
@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 {} {0.214499632791 0.526995864702 0.323692528473} C1 1 1
14 {} {0.268203777937 0.489367375524 0.282863417267} Si1 2 1
14 {} {0.167817790476 0.535169621147 0.243739483749} Si2 3 1
8 {} {0.280814985449 0.519558666573 0.183341063263} O1 4 1
8 {} {0.306789204189 0.512119880231 0.354978884571} O2 5 1
6 {} {0.266320400263 0.396050837941 0.277078774506} C2 6 1
6 {} {0.13640895091 0.455457678104 0.225951403314} C3 7 1
8 {} {0.191754815008 0.562294901483 0.149433873946} O3 8 1
8 {} {0.132222519754 0.595344842368 0.273369534542} O4 9 1
14 {} {0.358488546436 0.539447948635 0.358517471987} Si3 10 1
7 {} {0.391815720085 0.474000852649 0.397272007239} N1 11 1
14 {} {0.44385567423 0.472491322041 0.346109491622} Si4 12 1
14 {} {0.373556175529 0.421146809455 0.482766481508} Si5 13 1
7 {} {0.344875613944 0.459440739941 0.569231819359} N2 14 1
7 {} {0.45529169727 0.556747879243 0.334433977874} N3 15 1
1 {} {0.203136766727 0.498945284365 0.382755486032} H1 16 1
1 {} {0.222842182495 0.577738831245 0.347470057318} H2 17 1
1 {} {0.256034924959 0.542653706744 0.153633629461} H3 18 1
1 {} {0.260775582712 0.37262695218 0.342542708345} H4 19 1
1 {} {0.297911697182 0.376696429737 0.250037619028} H5 20 1
1 {} {0.23954033045 0.379710592305 0.231826179562} H6 21 1
1 {} {0.109907909403 0.462132166136 0.176106568015} H7 22 1
1 {} {0.120714935721 0.438454837845 0.288267601477} H8 23 1
1 {} {0.158185510503 0.414830009747 0.202651404461} H9 24 1
1 {} {0.172839446742 0.585033886801 0.106879531687} H10 25 1
1 {} {0.104006870792 0.581656430863 0.298722461379} H11 26 1
1 {} {0.374460082733 0.559230031717 0.269306979389} H12 27 1
1 {} {0.358844962604 0.597561919339 0.421570130814} H13 28 1
1 {} {0.473332147703 0.431885882661 0.403692791267} H14 29 1
1 {} {0.446103260184 0.441757751788 0.253981097046} H15 30 1
1 {} {0.34191725018 0.370730171125 0.445809441474} H16 31 1
1 {} {0.413491297559 0.387871576382 0.522620559824} H17 32 1
1 {} {0.313173566151 0.476168341775 0.558189561891} H18 33 1
1 {} {0.360349383823 0.490707512919 0.612861883351} H19 34 1
1 {} {0.487181855565 0.564410018916 0.311942962649} H20 35 1
1 {} {0.449788129276 0.58412014299 0.391762605375} H21 36 1
6 {} {0.652861853189 0.640924654642 0.487876323002} C4 37 1
14 {} {0.611841369082 0.577206167957 0.44782065776} Si6 38 1
14 {} {0.645278926028 0.727077200386 0.441916249408} Si7 39 1
8 {} {0.599152441895 0.586219368827 0.341580865963} O5 40 1
8 {} {0.630826376513 0.501024396334 0.465164420581} O6 41 1
6 {} {0.559188055617 0.581284234503 0.511618520983} C5 42 1
6 {} {0.596419359445 0.775980712716 0.487006504248} C6 43 1
8 {} {0.639704335296 0.715443674631 0.331854294571} O7 44 1
8 {} {0.691989511294 0.77148622865 0.455261720776} O8 45 1
14 {} {0.637678392063 0.422326359797 0.436871411686} Si8 46 1
7 {} {0.591435310481 0.371295391735 0.454269984851} N4 47 1
14 {} {0.571254521061 0.321630042756 0.365064191216} Si9 48 1
14 {} {0.566983210626 0.366297104872 0.561217319083} Si10 49 1
7 {} {0.60171357885 0.38570717428 0.646775539162} N5 50 1
7 {} {0.605720324192 0.257911227755 0.327135136416} N6 51 1
1 {} {0.646602126768 0.64250355089 0.560389280942} H22 52 1
1 {} {0.688304664567 0.627198134914 0.477703546128} H23 53 1
1 {} {0.613281795741 0.623761119049 0.311330508484} H24 54 1
1 {} {0.562519669849 0.582268342062 0.585364579196} H25 55 1
1 {} {0.542771534422 0.534555971596 0.490368090554} H26 56 1
1 {} {0.538760319356 0.624092080142 0.490702747375} H27 57 1
1 {} {0.595254334977 0.826637670997 0.457755343347} H28 58 1
1 {} {0.598302155997 0.782153743837 0.559955034556} H29 59 1
1 {} {0.564148461888 0.75208024027 0.472172158274} H30 60 1
1 {} {0.647183765941 0.752056862208 0.292030603999} H31 61 1
1 {} {0.692111781303 0.804337198271 0.50329452042} H32 62 1
1 {} {0.648174494063 0.417284949417 0.339981946378} H33 63 1
1 {} {0.676656406285 0.401016479386 0.491502020246} H34 64 1
1 {} {0.529744956802 0.289402020652 0.399580321121} H35 65 1
1 {} {0.563449659434 0.364496618413 0.286201681663} H36 66 1
1 {} {0.529029136425 0.41488869854 0.569006189565} H37 67 1
1 {} {0.549736329449 0.296892924906 0.571923914369} H38 68 1
1 {} {0.607775722099 0.434862028271 0.663270372831} H39 69 1
1 {} {0.629312605804 0.356292952105 0.661272686193} H40 70 1
1 {} {0.630360923457 0.268940463192 0.282784489699} H41 71 1
1 {} {0.614895760555 0.219209179459 0.366373510634} 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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@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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@data
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