iterations/neb0_image07_iter50.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 {} {0.219936531344 0.526141626842 0.333723624269} C1 1 1
14 {} {0.273490311728 0.488866150579 0.291920072389} Si1 2 1
14 {} {0.173373983999 0.534637624123 0.253203290998} Si2 3 1
8 {} {0.286340308068 0.520267978996 0.193032887663} O1 4 1
8 {} {0.311982531931 0.511594917861 0.364258337597} O2 5 1
6 {} {0.272170509373 0.395477596128 0.285995404846} C2 6 1
6 {} {0.142079338874 0.454899933349 0.235482192057} C3 7 1
8 {} {0.197819455757 0.561427982842 0.159604731378} O3 8 1
8 {} {0.137948911538 0.595085868142 0.281523649224} O4 9 1
14 {} {0.364086378734 0.537799138836 0.367333643522} Si3 10 1
7 {} {0.396405401173 0.471432513729 0.405856023898} N1 11 1
14 {} {0.447348265902 0.470123175103 0.35019464915} Si4 12 1
14 {} {0.379031598555 0.420078278075 0.492853165444} Si5 13 1
7 {} {0.350354109441 0.458034857288 0.579455333779} N2 14 1
7 {} {0.455291830937 0.558185945709 0.333693591347} N3 15 1
1 {} {0.208633382937 0.497541809479 0.392465579347} H1 16 1
1 {} {0.228374729101 0.576780683608 0.357933224803} H2 17 1
1 {} {0.261251496256 0.542164893942 0.163066746854} H3 18 1
1 {} {0.26691559374 0.372322290046 0.351705451878} H4 19 1
1 {} {0.303908362245 0.376494595713 0.259207904222} H5 20 1
1 {} {0.24542965789 0.378676116427 0.241027641052} H6 21 1
1 {} {0.1155301696 0.461123731371 0.185496323851} H7 22 1
1 {} {0.126466174015 0.437459508916 0.297795003013} H8 23 1
1 {} {0.164278856728 0.414738250087 0.212157499901} H9 24 1
1 {} {0.179063559216 0.583818766026 0.115802288867} H10 25 1
1 {} {0.109557007018 0.582053187269 0.307289229768} H11 26 1
1 {} {0.379911606629 0.557553956361 0.27747084549} H12 27 1
1 {} {0.36500019888 0.596585407104 0.429773447036} H13 28 1
1 {} {0.478307205494 0.433343244746 0.411396762714} H14 29 1
1 {} {0.452067130276 0.438954039808 0.260821574314} H15 30 1
1 {} {0.347149633636 0.36876254853 0.455279928624} H16 31 1
1 {} {0.419277709631 0.386656757567 0.532233526351} H17 32 1
1 {} {0.31899113211 0.475600822043 0.568149870067} H18 33 1
1 {} {0.366188543394 0.489473741116 0.622677207616} H19 34 1
1 {} {0.487496617247 0.564093118505 0.317989804941} H20 35 1
1 {} {0.445829526567 0.584604542942 0.39523916721} H21 36 1
6 {} {0.648844917735 0.641778854688 0.478959409933} C4 37 1
14 {} {0.607926398854 0.578591216732 0.438825689379} Si6 38 1
14 {} {0.639550235278 0.727736734888 0.432574301587} Si7 39 1
8 {} {0.594693136526 0.587112960729 0.334620226467} O5 40 1
8 {} {0.62554262414 0.501553234834 0.455001250188} O6 41 1
6 {} {0.556458718748 0.58296601089 0.506985960166} C5 42 1
6 {} {0.5904254319 0.776427407048 0.478081168235} C6 43 1
8 {} {0.633683206503 0.716286693933 0.3226989904} O7 44 1
8 {} {0.686364997292 0.772619109371 0.446660390042} O8 45 1
14 {} {0.631991027084 0.423084308516 0.427901408145} Si8 46 1
7 {} {0.585488073217 0.370971441713 0.443827625072} N4 47 1
14 {} {0.566114859026 0.322262055211 0.356757773835} Si9 48 1
14 {} {0.561439482785 0.367438552653 0.553016658689} Si10 49 1
7 {} {0.597546551628 0.386631164088 0.638419611964} N5 50 1
7 {} {0.600226378098 0.259127597914 0.318087600933} N6 51 1
1 {} {0.640143104906 0.642594681041 0.550324975207} H22 52 1
1 {} {0.684447103943 0.62845114104 0.469782079763} H23 53 1
1 {} {0.607474984836 0.624425263866 0.301815102495} H24 54 1
1 {} {0.559903413475 0.585933223292 0.580971702683} H25 55 1
1 {} {0.545002955188 0.533752789403 0.485238240928} H26 56 1
1 {} {0.535753551013 0.622113125011 0.483394494759} H27 57 1
1 {} {0.58947857917 0.827100411927 0.448602092521} H28 58 1
1 {} {0.59226978185 0.782619129692 0.551067654982} H29 59 1
1 {} {0.558074596716 0.752851580916 0.462970519713} H30 60 1
1 {} {0.641105478694 0.753021482693 0.283370136222} H31 61 1
1 {} {0.685932533043 0.805200279106 0.494416757214} H32 62 1
1 {} {0.642374914093 0.417714780762 0.329620943907} H33 63 1
1 {} {0.67087703236 0.401641220932 0.482142738002} H34 64 1
1 {} {0.524151159069 0.289663212788 0.389688606186} H35 65 1
1 {} {0.55781291414 0.365093186242 0.276924977036} H36 66 1
1 {} {0.524203036872 0.417022603452 0.561623495152} H37 67 1
1 {} {0.543750323381 0.297908193925 0.563316466106} H38 68 1
1 {} {0.602355573604 0.434143692111 0.653855002655} H39 69 1
1 {} {0.623476574052 0.357946605273 0.652195915646} H40 70 1
1 {} {0.625355901449 0.27011020838 0.274068685264} H41 71 1
1 {} {0.610150523229 0.22055316357 0.358889750509} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end