iterations/neb0_image08_iter47.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_image08
@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 {} {0.225064760326 0.525079690178 0.342425768793} C1 1 1
14 {} {0.278230850758 0.487502204507 0.300153765135} Si1 2 1
14 {} {0.178850783102 0.533730794001 0.261710526912} Si2 3 1
8 {} {0.291524061051 0.518602833065 0.201665622916} O1 4 1
8 {} {0.315406696499 0.512268181993 0.374546932596} O2 5 1
6 {} {0.277476643148 0.394347799619 0.294684335208} C2 6 1
6 {} {0.147421077959 0.453933469806 0.243933772991} C3 7 1
8 {} {0.203506762839 0.560996134099 0.168640507664} O3 8 1
8 {} {0.143513965735 0.593768496549 0.290432441701} O4 9 1
14 {} {0.367710774167 0.536205103171 0.374821459068} Si3 10 1
7 {} {0.398766522704 0.466988073412 0.409299208435} N1 11 1
14 {} {0.443712173913 0.463752261986 0.338539489117} Si4 12 1
14 {} {0.382976057876 0.417869198655 0.502959702148} Si5 13 1
7 {} {0.35488370268 0.457166114181 0.590300608168} N2 14 1
7 {} {0.435304983263 0.564837697759 0.301849995922} N3 15 1
1 {} {0.213934511472 0.496508146961 0.401214478427} H1 16 1
1 {} {0.233872431819 0.575643311239 0.366299871856} H2 17 1
1 {} {0.266514097997 0.541238749535 0.171490149955} H3 18 1
1 {} {0.272115273592 0.371028208328 0.360149725404} H4 19 1
1 {} {0.30911075391 0.375127722474 0.267943231419} H5 20 1
1 {} {0.250733238335 0.377831943891 0.249724343385} H6 21 1
1 {} {0.120846019226 0.460451611604 0.194108758615} H7 22 1
1 {} {0.131732726309 0.436771271471 0.306310994025} H8 23 1
1 {} {0.169379234802 0.413440449133 0.220703642972} H9 24 1
1 {} {0.184281494568 0.58283928404 0.124526112338} H10 25 1
1 {} {0.114900815863 0.580537026584 0.316021462777} H11 26 1
1 {} {0.382925075242 0.556015386277 0.28357292964} H12 27 1
1 {} {0.370641713608 0.595781720308 0.438610396103} H13 28 1
1 {} {0.482687092829 0.442804605663 0.410559898647} H14 29 1
1 {} {0.453589430412 0.421726211266 0.256510781689} H15 30 1
1 {} {0.351099966909 0.36480880038 0.465691795052} H16 31 1
1 {} {0.424619047749 0.385650951895 0.540748875312} H17 32 1
1 {} {0.324437844924 0.47489139919 0.577582718633} H18 33 1
1 {} {0.370977540269 0.488642493665 0.631671731508} H19 34 1
1 {} {0.479564750429 0.560738810235 0.310102155598} H20 35 1
1 {} {0.409197287445 0.592327231523 0.362770486276} H21 36 1
6 {} {0.653334225505 0.645828660635 0.470782193143} C4 37 1
14 {} {0.611068574393 0.582907670368 0.443002936256} Si6 38 1
14 {} {0.636490501592 0.73082562504 0.423296579088} Si7 39 1
8 {} {0.586924504713 0.589612716261 0.338713984988} O5 40 1
8 {} {0.624605605206 0.50282643519 0.445779099367} O6 41 1
6 {} {0.566824246408 0.584482329725 0.527332853143} C5 42 1
6 {} {0.585466918967 0.776906576724 0.468903141497} C6 43 1
8 {} {0.629889083282 0.717080455874 0.313524744954} O7 44 1
8 {} {0.682304179934 0.777736100647 0.436858523123} O8 45 1
14 {} {0.627182943562 0.422483912381 0.419160424592} Si8 46 1
7 {} {0.580405455181 0.372493670228 0.437413409956} N4 47 1
14 {} {0.560842399002 0.32224469218 0.348742032313} Si9 48 1
14 {} {0.556000755305 0.367938062076 0.544167388015} Si10 49 1
7 {} {0.592257600512 0.386614191314 0.628973121504} N5 50 1
7 {} {0.595095388183 0.259426779649 0.309265619073} N6 51 1
1 {} {0.637921079473 0.644012641422 0.540101375363} H22 52 1
1 {} {0.690150947701 0.635757942651 0.464742867638} H23 53 1
1 {} {0.599720353285 0.624332909318 0.295014071878} H24 54 1
1 {} {0.570118126515 0.600630692631 0.605567414397} H25 55 1
1 {} {0.568348919579 0.520845623319 0.51028291028} H26 56 1
1 {} {0.537042604084 0.615106665335 0.487237571663} H27 57 1
1 {} {0.584311289724 0.827575889809 0.439472779303} H28 58 1
1 {} {0.587099248828 0.783485114081 0.541869943978} H29 59 1
1 {} {0.552905970443 0.753654173924 0.453772556151} H30 60 1
1 {} {0.635593690282 0.75399054902 0.273684811112} H31 61 1
1 {} {0.681043983298 0.807928804334 0.486282424399} H32 62 1
1 {} {0.637129439277 0.417902266642 0.320108826748} H33 63 1
1 {} {0.666263241588 0.401373326298 0.474058051948} H34 64 1
1 {} {0.518633887742 0.290386235979 0.381439644664} H35 65 1
1 {} {0.55218733603 0.366391396956 0.268532689694} H36 66 1
1 {} {0.520116755567 0.417901349599 0.558487351011} H37 67 1
1 {} {0.538286461272 0.298211347023 0.554939430078} H38 68 1
1 {} {0.596997266541 0.435940713546 0.645941256809} H39 69 1
1 {} {0.619883718401 0.357740923136 0.645300435094} H40 70 1
1 {} {0.619318535269 0.270934794952 0.266019453239} H41 71 1
1 {} {0.604402464201 0.221938301655 0.348757509755} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
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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@data
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