iterations/neb0_image08_iter71.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_image08
@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 {} {0.193506380448 0.529957426231 0.290006366196} C1 1 1
14 {} {0.251499721918 0.49271968963 0.251256905315} Si1 2 1
14 {} {0.145206757931 0.53820859621 0.206140820547} Si2 3 1
8 {} {0.260193743421 0.543893365087 0.161941760082} O1 4 1
8 {} {0.323915842627 0.477632833885 0.298247292875} O2 5 1
6 {} {0.241044610081 0.403424017502 0.231371485385} C2 6 1
6 {} {0.109594876606 0.459536964044 0.188508207111} C3 7 1
8 {} {0.166704694447 0.556007071364 0.101506741415} O3 8 1
8 {} {0.106924425033 0.602130418536 0.215895559645} O4 9 1
14 {} {0.369020539776 0.572309659879 0.343970783922} Si3 10 1
7 {} {0.425549879132 0.533161340852 0.441341913575} N1 11 1
14 {} {0.512588979247 0.527433025657 0.487813786863} Si4 12 1
14 {} {0.358990160228 0.441795807606 0.473943630133} Si5 13 1
7 {} {0.317704228311 0.482902720926 0.542842039925} N2 14 1
7 {} {0.613536014962 0.60710620856 0.714040314973} N3 15 1
1 {} {0.175831504717 0.500888118408 0.345802711788} H1 16 1
1 {} {0.192473258858 0.585948048249 0.314403526857} H2 17 1
1 {} {0.230098061578 0.548831731399 0.122670421209} H3 18 1
1 {} {0.2382075569 0.383455105656 0.297947021459} H4 19 1
1 {} {0.273215240839 0.388056893413 0.206690404302} H5 20 1
1 {} {0.215972174003 0.384512320448 0.191514602031} H6 21 1
1 {} {0.082820351953 0.46156393059 0.135575293037} H7 22 1
1 {} {0.09488051098 0.435663682784 0.24887942041} H8 23 1
1 {} {0.136067145919 0.424750203368 0.162253365349} H9 24 1
1 {} {0.152218905524 0.586259666727 0.0644051051555} H10 25 1
1 {} {0.0794395872089 0.602291235737 0.250334845825} H11 26 1
1 {} {0.37091308159 0.566665147374 0.262260171201} H12 27 1
1 {} {0.324402790016 0.615791741141 0.388910328911} H13 28 1
1 {} {0.456619422775 0.2572590845 0.533991827004} H14 29 1
1 {} {0.495738192734 0.709138083661 0.356442651645} H15 30 1
1 {} {0.327637670722 0.404559157216 0.339265767173} H16 31 1
1 {} {0.405483200387 0.388154331684 0.481356854171} H17 32 1
1 {} {0.284650081597 0.474812864841 0.498017418976} H18 33 1
1 {} {0.349905853616 0.495792583097 0.572099257434} H19 34 1
1 {} {0.690431395639 0.539442795959 0.381511549333} H20 35 1
1 {} {0.835847795778 0.403087454071 0.917985508039} H21 36 1
6 {} {0.554744880037 0.665391072379 0.530402841233} C4 37 1
14 {} {0.560690955446 0.567768314403 0.420388724909} Si6 38 1
14 {} {0.617712970471 0.735282673659 0.474870901104} Si7 39 1
8 {} {0.672233641204 0.544439338743 0.216178330202} O5 40 1
8 {} {0.564605706008 0.49113978385 0.472633648949} O6 41 1
6 {} {0.432064370597 0.593605567808 0.27586102344} C5 42 1
6 {} {0.610837984787 0.782711961129 0.535116224303} C6 43 1
8 {} {0.651808646777 0.687993529 0.376413312899} O7 44 1
8 {} {0.695896552085 0.660189755053 0.531575210342} O8 45 1
14 {} {0.643667421401 0.401394002844 0.473328617641} Si8 46 1
7 {} {0.605780237891 0.347181850487 0.48254626931} N4 47 1
14 {} {0.602549285756 0.317613662224 0.411245533309} Si9 48 1
14 {} {0.585002760789 0.376744896867 0.598335662117} Si10 49 1
7 {} {0.615326449182 0.393794457974 0.684765966844} N5 50 1
7 {} {0.633994478264 0.257211619373 0.373716349078} N6 51 1
1 {} {0.56286578827 0.600299045165 0.607313241821} H22 52 1
1 {} {0.571079628573 0.47180139548 0.395785078164} H23 53 1
1 {} {0.685469986721 0.646747939082 0.296687646332} H24 54 1
1 {} {0.366795995893 0.415366206765 0.385784788334} H25 55 1
1 {} {0.3990119807 0.629145875324 -0.0296847761962} H26 56 1
1 {} {0.499407577263 0.8016079299 0.342490721767} H27 57 1
1 {} {0.621450205829 0.824660922077 0.502493014846} H28 58 1
1 {} {0.621050794261 0.775827129341 0.60812497052} H29 59 1
1 {} {0.58792229208 0.746810537629 0.519397753013} H30 60 1
1 {} {0.675796508367 0.745381849241 0.371427969794} H31 61 1
1 {} {0.706856268467 0.759238466456 0.531679047506} H32 62 1
1 {} {0.674484663738 0.433032709472 0.376325412432} H33 63 1
1 {} {0.691676907744 0.426085736109 0.531073415616} H34 64 1
1 {} {0.557087576282 0.292602589961 0.440522345819} H35 65 1
1 {} {0.589622758764 0.363131295712 0.317077999243} H36 66 1
1 {} {0.545700918371 0.412409994862 0.552677127398} H37 67 1
1 {} {0.574699060369 0.301622439567 0.607464680838} H38 68 1
1 {} {0.632686947689 0.436554924678 0.694870273754} H39 69 1
1 {} {0.639493049876 0.348230798539 0.682706516127} H40 70 1
1 {} {0.661307977437 0.264532890269 0.334424951149} H41 71 1
1 {} {0.647459833003 0.224606716286 0.422642453043} 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}}}
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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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