iterations/neb0_image07_iter3.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_image07
@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 {} {0.218016645146 0.526326178268 0.330809069171} C1 1 1
14 {} {0.271978887099 0.489360443874 0.288994327574} Si1 2 1
14 {} {0.171328492838 0.534848415134 0.249826919887} Si2 3 1
8 {} {0.28458270606 0.52254165275 0.19119665297} O1 4 1
8 {} {0.311925833868 0.509645490969 0.359947541074} O2 5 1
6 {} {0.269993470169 0.396166289376 0.281933373281} C2 6 1
6 {} {0.139796784069 0.455118221342 0.232057042752} C3 7 1
8 {} {0.195826498606 0.560662346669 0.15551864509} O3 8 1
8 {} {0.135979439006 0.595978664929 0.2766860003} O4 9 1
14 {} {0.363425542926 0.538501040606 0.365024177665} Si3 10 1
7 {} {0.398228981201 0.475635202092 0.406616336571} N1 11 1
14 {} {0.452300278963 0.474029514385 0.365482271292} Si4 12 1
14 {} {0.377723066959 0.421508394568 0.489589863591} Si5 13 1
7 {} {0.348676658487 0.459230280506 0.574833865047} N2 14 1
7 {} {0.473651396657 0.553545112843 0.370885125975} N3 15 1
1 {} {0.206418575842 0.497726134242 0.389295005752} H1 16 1
1 {} {0.225853865796 0.577155068956 0.354995788098} H2 17 1
1 {} {0.25902242105 0.542550947185 0.160466163932} H3 18 1
1 {} {0.264843817831 0.373214252687 0.347818152511} H4 19 1
1 {} {0.30172421685 0.377169981755 0.255157828035} H5 20 1
1 {} {0.243225282561 0.379059818416 0.237243463882} H6 21 1
1 {} {0.113278063802 0.461282264695 0.182004089695} H7 22 1
1 {} {0.124264621858 0.437352130165 0.294231425543} H8 23 1
1 {} {0.162209007874 0.41531337399 0.208429330313} H9 24 1
1 {} {0.177352960651 0.58374370571 0.112304071226} H10 25 1
1 {} {0.107610007733 0.583627455316 0.302774082854} H11 26 1
1 {} {0.379812054656 0.558524450485 0.275114981887} H12 27 1
1 {} {0.362288694254 0.597405528103 0.426093623615} H13 28 1
1 {} {0.476643409344 0.421746772284 0.418422662136} H14 29 1
1 {} {0.454736857991 0.456750660858 0.269036364059} H15 30 1
1 {} {0.346298676409 0.372265012322 0.449186746419} H16 31 1
1 {} {0.417256858138 0.387192614387 0.528750185286} H17 32 1
1 {} {0.317050160108 0.475728837642 0.563924079165} H18 33 1
1 {} {0.364672741442 0.489624424218 0.618862289518} H19 34 1
1 {} {0.497431804691 0.568810108343 0.325927634741} H20 35 1
1 {} {0.479758513222 0.576134921471 0.43110796867} H21 36 1
6 {} {0.642189296194 0.639464941359 0.481841886903} C4 37 1
14 {} {0.602722109109 0.575682832575 0.434261090269} Si6 38 1
14 {} {0.639819936005 0.726130074898 0.437068032211} Si7 39 1
8 {} {0.600330160863 0.583902356588 0.324268548128} O5 40 1
8 {} {0.622350317896 0.500972925077 0.45825192545} O6 41 1
6 {} {0.546231451506 0.581781305976 0.484097232523} C5 42 1
6 {} {0.592228349277 0.776585688149 0.481751017964} C6 43 1
8 {} {0.635469668604 0.71536716548 0.326561393407} O7 44 1
8 {} {0.687419775624 0.767475936578 0.452701497816} O8 45 1
14 {} {0.632942866748 0.42294387561 0.430290334583} Si8 46 1
7 {} {0.587683239121 0.370932495699 0.448741605467} N4 47 1
14 {} {0.568176415 0.32142163558 0.35988583745} Si9 48 1
14 {} {0.562850702828 0.367505378912 0.554514249387} Si10 49 1
7 {} {0.598289110698 0.386320651314 0.642012137384} N5 50 1
7 {} {0.603089502552 0.258982758222 0.322685045894} N6 51 1
1 {} {0.638022676951 0.641021915662 0.554965455583} H22 52 1
1 {} {0.676231432681 0.620686604859 0.469439710785} H23 53 1
1 {} {0.612714817373 0.626322291322 0.3024950025} H24 54 1
1 {} {0.54584839967 0.571910135444 0.555277026518} H25 55 1
1 {} {0.524450516219 0.544703055909 0.452057166667} H26 56 1
1 {} {0.531205025732 0.631822775577 0.472229539963} H27 57 1
1 {} {0.591473888203 0.827009144497 0.452372118154} H28 58 1
1 {} {0.59428511947 0.782100524303 0.554686852068} H29 59 1
1 {} {0.560155208803 0.752414541768 0.466549304002} H30 60 1
1 {} {0.643529780635 0.752771775851 0.288615342422} H31 61 1
1 {} {0.687772597783 0.802532331726 0.497320955924} H32 62 1
1 {} {0.644533857605 0.417976559044 0.333623078489} H33 63 1
1 {} {0.672171293845 0.402657835157 0.485159138383} H34 64 1
1 {} {0.526324214092 0.289624563248 0.392852463159} H35 65 1
1 {} {0.559929316995 0.364510514488 0.280375438611} H36 66 1
1 {} {0.525834555035 0.416916511958 0.56125390732} H37 67 1
1 {} {0.545783340303 0.298132046194 0.566726779591} H38 68 1
1 {} {0.604769908122 0.434903771344 0.656914652359} H39 69 1
1 {} {0.62522358379 0.35716423403 0.655048983389} H40 70 1
1 {} {0.627752596064 0.269994991032 0.278452735347} H41 71 1
1 {} {0.612685531925 0.221181089656 0.363913491178} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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