iterations/neb0_image09_iter61.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 {} {0.225837078782 0.524540665964 0.347739897048} C1 1 1
14 {} {0.277996977815 0.486813157871 0.306298417528} Si1 2 1
14 {} {0.181151634989 0.533588701212 0.267729878533} Si2 3 1
8 {} {0.29429451229 0.51529072868 0.207510303637} O1 4 1
8 {} {0.306760700025 0.518678092368 0.394607462977} O2 5 1
6 {} {0.281565977061 0.393125222246 0.302028853649} C2 6 1
6 {} {0.151546190956 0.452871221315 0.25011962574} C3 7 1
8 {} {0.207060488769 0.561640301615 0.176023575745} O3 8 1
8 {} {0.145998044657 0.593672577813 0.297833054736} O4 9 1
14 {} {0.361637794491 0.525953514379 0.381982801429} Si3 10 1
7 {} {0.389445692427 0.451177047498 0.39562909164} N1 11 1
14 {} {0.43385001063 0.457903048234 0.313240678647} Si4 12 1
14 {} {0.383874294969 0.413745169695 0.500845716519} Si5 13 1
7 {} {0.359936624419 0.454325226829 0.590670069407} N2 14 1
7 {} {0.422354872015 0.537290531244 0.242596911405} N3 15 1
1 {} {0.217664419289 0.49559792957 0.40794932221} H1 16 1
1 {} {0.238337300184 0.573521851614 0.371205837297} H2 17 1
1 {} {0.270845049349 0.54089278504 0.176757557006} H3 18 1
1 {} {0.276333509246 0.370459822534 0.368152041544} H4 19 1
1 {} {0.313672785744 0.375003632195 0.275477216688} H5 20 1
1 {} {0.255090682198 0.375603930075 0.25639540208} H6 21 1
1 {} {0.125091520263 0.459126929508 0.20045817318} H7 22 1
1 {} {0.136157708619 0.436412043712 0.313034260982} H8 23 1
1 {} {0.173688951432 0.412423457256 0.227529543943} H9 24 1
1 {} {0.188317251594 0.58277367765 0.131883771116} H10 25 1
1 {} {0.118647258256 0.578424327169 0.32484887325} H11 26 1
1 {} {0.366397728542 0.55194669054 0.27270818204} H12 27 1
1 {} {0.376740330253 0.586302563613 0.44072240063} H13 28 1
1 {} {0.481500273952 0.476191790546 0.371811249999} H14 29 1
1 {} {0.437476064209 0.381946733621 0.253076334595} H15 30 1
1 {} {0.352380087425 0.355481599844 0.490210663157} H16 31 1
1 {} {0.424646048712 0.387647575543 0.542658753212} H17 32 1
1 {} {0.328998494682 0.474421069984 0.589678514419} H18 33 1
1 {} {0.374214296126 0.485086625357 0.635305153215} H19 34 1
1 {} {0.436866427033 0.586430501379 0.290342784449} H20 35 1
1 {} {0.353738226855 0.626977388749 0.264420887495} H21 36 1
6 {} {0.667878731984 0.644910263803 0.464373539239} C4 37 1
14 {} {0.61933576523 0.577871066136 0.444614527568} Si6 38 1
14 {} {0.642630442631 0.730510802392 0.417083308281} Si7 39 1
8 {} {0.577377464786 0.599499948058 0.368331811136} O5 40 1
8 {} {0.641685697498 0.503485940354 0.441768104617} O6 41 1
6 {} {0.586226708884 0.571829933134 0.560497432783} C5 42 1
6 {} {0.585624054714 0.772841413802 0.461161630541} C6 43 1
8 {} {0.628990806121 0.723205091982 0.307780248423} O7 44 1
8 {} {0.679013703858 0.801663682113 0.418900679415} O8 45 1
14 {} {0.628415968899 0.424659603945 0.412632677875} Si8 46 1
7 {} {0.578574895937 0.378888960374 0.43264521485} N4 47 1
14 {} {0.557192227524 0.325912755731 0.343655431546} Si9 48 1
14 {} {0.554880477897 0.36749504828 0.540259395931} Si10 49 1
7 {} {0.592462319052 0.383786522512 0.624958398255} N5 50 1
7 {} {0.59058433076 0.261220894642 0.302650155332} N6 51 1
1 {} {0.66439516876 0.658277091858 0.536445658252} H22 52 1
1 {} {0.707434734252 0.667060829287 0.479073084179} H23 53 1
1 {} {0.586036272569 0.619950214459 0.311233576079} H24 54 1
1 {} {0.605382922118 0.626521035147 0.603469110603} H25 55 1
1 {} {0.582051945853 0.52799335021 0.6214189034} H26 56 1
1 {} {0.547783039235 0.56763201641 0.532839796713} H27 57 1
1 {} {0.581828423195 0.824322667546 0.431617558074} H28 58 1
1 {} {0.584018729509 0.782555458091 0.534082274588} H29 59 1
1 {} {0.552404084816 0.750449275446 0.444940841615} H30 60 1
1 {} {0.630406063077 0.756652321316 0.260007547842} H31 61 1
1 {} {0.679790618978 0.819968424092 0.481271389363} H32 62 1
1 {} {0.633081455022 0.413620746361 0.313975744193} H33 63 1
1 {} {0.664663660453 0.391336952138 0.464681840133} H34 64 1
1 {} {0.515027430231 0.290554712807 0.375045075014} H35 65 1
1 {} {0.547981500319 0.366945017709 0.263251796752} H36 66 1
1 {} {0.519157872497 0.418516939139 0.563931853727} H37 67 1
1 {} {0.535630264905 0.29836808447 0.548464333899} H38 68 1
1 {} {0.594207800708 0.433405368284 0.643073893557} H39 69 1
1 {} {0.620380384065 0.359335382132 0.642363545473} H40 70 1
1 {} {0.615174959817 0.271699493388 0.257564700877} H41 71 1
1 {} {0.599851669382 0.221067798229 0.340259572911} 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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@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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Table string {{}}
Type string atom
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@data
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