iterations/neb0_image07_iter51.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 {} {0.219994620552 0.526142502146 0.333837244289} C1 1 1
14 {} {0.273570720688 0.488861138631 0.292043504992} Si1 2 1
14 {} {0.173447994132 0.53463291219 0.253296163273} Si2 3 1
8 {} {0.286389590389 0.520224885108 0.193154545077} O1 4 1
8 {} {0.312108361704 0.511568165172 0.364277325871} O2 5 1
6 {} {0.272228479026 0.395495202588 0.286077615304} C2 6 1
6 {} {0.142127280425 0.454878065338 0.235575664073} C3 7 1
8 {} {0.197882882395 0.561444285119 0.159677549447} O3 8 1
8 {} {0.13801297496 0.595041739282 0.281634141014} O4 9 1
14 {} {0.364136567376 0.53783791367 0.36740041746} Si3 10 1
7 {} {0.396481677788 0.471455684857 0.406092599905} N1 11 1
14 {} {0.447053583108 0.469994083158 0.350075111741} Si4 12 1
14 {} {0.379001040898 0.419968975803 0.493227521381} Si5 13 1
7 {} {0.350378485783 0.458059108885 0.579644059649} N2 14 1
7 {} {0.453959754094 0.558539585971 0.332421488412} N3 15 1
1 {} {0.208692680764 0.497526914103 0.392537513864} H1 16 1
1 {} {0.228436940469 0.576776428168 0.358014934388} H2 17 1
1 {} {0.261310428013 0.542162562542 0.163148423058} H3 18 1
1 {} {0.266976824248 0.372301396882 0.351764175316} H4 19 1
1 {} {0.30396245185 0.376468410441 0.25931381476} H5 20 1
1 {} {0.2454899137 0.378681921046 0.241132689981} H6 21 1
1 {} {0.115586300545 0.461123130464 0.18558726532} H7 22 1
1 {} {0.126518901849 0.437448132056 0.297897012218} H8 23 1
1 {} {0.1643389104 0.414726309321 0.212252922387} H9 24 1
1 {} {0.179119915848 0.583807149051 0.115892591627} H10 25 1
1 {} {0.109615802342 0.582044518075 0.307380280093} H11 26 1
1 {} {0.38003366707 0.557565241536 0.277618739265} H12 27 1
1 {} {0.36506031852 0.596589103566 0.429870202971} H13 28 1
1 {} {0.478403534285 0.433231421314 0.411685496488} H14 29 1
1 {} {0.452272330992 0.439032630772 0.260605303017} H15 30 1
1 {} {0.347270274456 0.368864627373 0.455272510602} H16 31 1
1 {} {0.419365113725 0.386656624421 0.532256333956} H17 32 1
1 {} {0.319050352732 0.475573174403 0.568188909158} H18 33 1
1 {} {0.366248480086 0.489462329742 0.622754188254} H19 34 1
1 {} {0.487620421335 0.563884389987 0.318089425773} H20 35 1
1 {} {0.444827533032 0.584421488546 0.393841703383} H21 36 1
6 {} {0.648791353358 0.64196024943 0.478759520111} C4 37 1
14 {} {0.608169751263 0.578770559215 0.439246057034} Si6 38 1
14 {} {0.639464960639 0.72782506909 0.432514169282} Si7 39 1
8 {} {0.594482948354 0.587066257734 0.334200461919} O5 40 1
8 {} {0.625353406745 0.501579457626 0.454868679932} O6 41 1
6 {} {0.557376885617 0.583262008056 0.508334154121} C5 42 1
6 {} {0.59036363019 0.776465440738 0.478010608664} C6 43 1
8 {} {0.633605056347 0.716213658667 0.322566084572} O7 44 1
8 {} {0.686223414743 0.772462601318 0.446659284723} O8 45 1
14 {} {0.63185800121 0.422912272123 0.427667455617} Si8 46 1
7 {} {0.585480219332 0.371129345461 0.444163031562} N4 47 1
14 {} {0.566076855659 0.322069652962 0.356558664848} Si9 48 1
14 {} {0.561267500302 0.367435787056 0.552546893972} Si10 49 1
7 {} {0.597364721449 0.386577170005 0.638058793507} N5 50 1
7 {} {0.600215219896 0.259014467916 0.317916000622} N6 51 1
1 {} {0.63990200109 0.642500497359 0.550166327245} H22 52 1
1 {} {0.684238810818 0.628291318456 0.469523120874} H23 53 1
1 {} {0.607491919033 0.624514090381 0.301596323025} H24 54 1
1 {} {0.559843965538 0.58590050681 0.581779516167} H25 55 1
1 {} {0.546722504596 0.533300165862 0.485944750787} H26 56 1
1 {} {0.535756739878 0.622504898147 0.483174334928} H27 57 1
1 {} {0.58942167219 0.827098577032 0.448509678042} H28 58 1
1 {} {0.592202465868 0.782635353198 0.550989290423} H29 59 1
1 {} {0.558007380913 0.752891901306 0.462897623061} H30 60 1
1 {} {0.641055123287 0.753016976968 0.283340652915} H31 61 1
1 {} {0.685857800786 0.805116396638 0.494262656664} H32 62 1
1 {} {0.642313898884 0.417795848358 0.329597282227} H33 63 1
1 {} {0.670812281382 0.401758626179 0.482098581691} H34 64 1
1 {} {0.524133409656 0.28973349706 0.389599994599} H35 65 1
1 {} {0.557757065881 0.365108052452 0.276889212523} H36 66 1
1 {} {0.524173216563 0.417030503516 0.561679712265} H37 67 1
1 {} {0.54370318018 0.297914709318 0.56329492037} H38 68 1
1 {} {0.602317913007 0.434404414511 0.653869459097} H39 69 1
1 {} {0.623571841196 0.357782510768 0.652226301386} H40 70 1
1 {} {0.6252584241 0.270122118826 0.274044576265} H41 71 1
1 {} {0.610067184246 0.22064580334 0.358714463698} 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
UseColor int 0
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@data
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