iterations/neb0_image07_iter6.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 {} {0.21808105187 0.52632726984 0.330941196393} C1 1 1
14 {} {0.272056916393 0.489360644695 0.289166626775} Si1 2 1
14 {} {0.171412585978 0.534842020657 0.249938014601} Si2 3 1
8 {} {0.284645229936 0.522469997602 0.191317051538} O1 4 1
8 {} {0.3120301753 0.509675548386 0.360050577787} O2 5 1
6 {} {0.270075318727 0.396171091959 0.282059984491} C2 6 1
6 {} {0.139877693243 0.455106151142 0.232195165747} C3 7 1
8 {} {0.195911258605 0.560685758694 0.155656481876} O3 8 1
8 {} {0.136067801008 0.595912128807 0.276854758663} O4 9 1
14 {} {0.363521354512 0.538460527178 0.365148673664} Si3 10 1
7 {} {0.398307336944 0.475614840347 0.406771551431} N1 11 1
14 {} {0.451873348691 0.473642924125 0.365003824545} Si4 12 1
14 {} {0.377752232446 0.421560604081 0.489885037989} Si5 13 1
7 {} {0.348751410809 0.459189579358 0.574972073811} N2 14 1
7 {} {0.472322278942 0.553563110365 0.369067173045} N3 15 1
1 {} {0.206506834096 0.497710328835 0.389404970064} H1 16 1
1 {} {0.22595013307 0.57714084778 0.35510925382} H2 17 1
1 {} {0.259111679352 0.542538644386 0.16057702174} H3 18 1
1 {} {0.264928336435 0.373187211211 0.347922400973} H4 19 1
1 {} {0.301804681982 0.377133390392 0.255312927528} H5 20 1
1 {} {0.243310385264 0.379047904824 0.237393227874} H6 21 1
1 {} {0.113361495342 0.461279448127 0.182134659716} H7 22 1
1 {} {0.124342934875 0.437342552221 0.294376389878} H8 23 1
1 {} {0.162292283232 0.415295307887 0.208567646079} H9 24 1
1 {} {0.177426756854 0.583734142136 0.112441618224} H10 25 1
1 {} {0.107693243692 0.583595894412 0.302921319126} H11 26 1
1 {} {0.379886929829 0.558517593281 0.275300796697} H12 27 1
1 {} {0.362378787761 0.597365032834 0.426195671555} H13 28 1
1 {} {0.476745085945 0.421925193283 0.418468594775} H14 29 1
1 {} {0.454851215891 0.456643654448 0.269120998534} H15 30 1
1 {} {0.346396336247 0.372260230834 0.449305076932} H16 31 1
1 {} {0.417349942773 0.387173722335 0.528834941599} H17 32 1
1 {} {0.317152106138 0.475706464612 0.564050548979} H18 33 1
1 {} {0.364729910632 0.48959062335 0.618943619739} H19 34 1
1 {} {0.497320237361 0.568757016527 0.326199413267} H20 35 1
1 {} {0.478562573693 0.576291461426 0.42933992861} H21 36 1
6 {} {0.642165687713 0.639481146391 0.481642241217} C4 37 1
14 {} {0.60285389806 0.575781803674 0.434489087432} Si6 38 1
14 {} {0.639761686848 0.726142094339 0.436965015767} Si7 39 1
8 {} {0.60010028863 0.583922407928 0.324171254206} O5 40 1
8 {} {0.622274584339 0.501049594173 0.458115420517} O6 41 1
6 {} {0.547161107595 0.58210901421 0.485460657518} C5 42 1
6 {} {0.592154196336 0.776611421422 0.481627072814} C6 43 1
8 {} {0.635379879071 0.715355126517 0.326396115731} O7 44 1
8 {} {0.687308488474 0.76750297616 0.452564025475} O8 45 1
14 {} {0.632820133507 0.422896594269 0.43016472243} Si8 46 1
7 {} {0.587631554159 0.37101023249 0.448778951938} N4 47 1
14 {} {0.568186447466 0.321250314086 0.359748620832} Si9 48 1
14 {} {0.562662190386 0.36751402084 0.554048144354} Si10 49 1
7 {} {0.598231332063 0.386327615785 0.641808182043} N5 50 1
7 {} {0.602986486793 0.258967646542 0.322494693447} N6 51 1
1 {} {0.637939665367 0.641025409661 0.554785230505} H22 52 1
1 {} {0.676179334235 0.620745767988 0.469300184487} H23 53 1
1 {} {0.612629784246 0.626349686975 0.302358965151} H24 54 1
1 {} {0.545974975338 0.572055645747 0.555930918697} H25 55 1
1 {} {0.526125180325 0.544407833973 0.453468372726} H26 56 1
1 {} {0.531315822742 0.63171910128 0.472288909113} H27 57 1
1 {} {0.59138836824 0.82702262549 0.452228685989} H28 58 1
1 {} {0.594199777125 0.782120499474 0.55456854016} H29 59 1
1 {} {0.560069137256 0.75244803293 0.466421534647} H30 60 1
1 {} {0.643447923858 0.752784201876 0.288469560078} H31 61 1
1 {} {0.68769150941 0.802547887943 0.497172881372} H32 62 1
1 {} {0.644452926167 0.418012287462 0.333488223991} H33 63 1
1 {} {0.672099291759 0.402705097039 0.485053552391} H34 64 1
1 {} {0.526255440567 0.289675776297 0.392726945271} H35 65 1
1 {} {0.559842633563 0.364543609701 0.280272585716} H36 66 1
1 {} {0.525777719175 0.416925858271 0.561300835697} H37 67 1
1 {} {0.545709744982 0.298115398129 0.566660498825} H38 68 1
1 {} {0.60469244432 0.434971451228 0.656839965843} H39 69 1
1 {} {0.625205501826 0.357135411742 0.654994513027} H40 70 1
1 {} {0.627641334552 0.270017157939 0.278338799759} H41 71 1
1 {} {0.612573496927 0.221233329499 0.363714999056} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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