iterations/neb0_image05_iter39.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_image05
@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 {} {0.21920597826 0.527351260326 0.32828293789} C1 1 1
14 {} {0.271867300907 0.487621927881 0.290737009843} Si1 2 1
14 {} {0.172964185891 0.53263493662 0.248539577361} Si2 3 1
8 {} {0.283318168701 0.509437339253 0.185194914341} O1 4 1
8 {} {0.310041234948 0.513736128066 0.361145730642} O2 5 1
6 {} {0.270205713287 0.394586277365 0.285391590861} C2 6 1
6 {} {0.140992309391 0.453546037144 0.232761171138} C3 7 1
8 {} {0.195228063084 0.563884503268 0.156227602307} O3 8 1
8 {} {0.137294185261 0.588679105678 0.285832279008} O4 9 1
14 {} {0.361903588312 0.540320266973 0.367664261578} Si3 10 1
7 {} {0.389558773069 0.469689933922 0.40495296897} N1 11 1
14 {} {0.430291878343 0.459039531348 0.315046744091} Si4 12 1
14 {} {0.376401574295 0.418785020206 0.495442595348} Si5 13 1
7 {} {0.346795358586 0.456860406224 0.580141297706} N2 14 1
7 {} {0.399486586288 0.575867923316 0.239273641184} N3 15 1
1 {} {0.207900292579 0.498523972306 0.386495399603} H1 16 1
1 {} {0.228999558484 0.577955223773 0.350480089377} H2 17 1
1 {} {0.262230506939 0.541665091062 0.157199092238} H3 18 1
1 {} {0.26439905139 0.368359180706 0.348148637535} H4 19 1
1 {} {0.30139246386 0.373012934305 0.259712394286} H5 20 1
1 {} {0.243289197358 0.379866469 0.239784300722} H6 21 1
1 {} {0.114623699117 0.463303252232 0.182940126183} H7 22 1
1 {} {0.12461154117 0.438729046299 0.296079309695} H8 23 1
1 {} {0.161807620915 0.411544434547 0.209712751463} H9 24 1
1 {} {0.174416859893 0.586138481457 0.113578429109} H10 25 1
1 {} {0.108082976408 0.575992591905 0.309520217589} H11 26 1
1 {} {0.377765135733 0.558760468253 0.281170152782} H12 27 1
1 {} {0.363189539093 0.596537945349 0.429685754099} H13 28 1
1 {} {0.477305354308 0.447017170863 0.398055710922} H14 29 1
1 {} {0.446487979182 0.415320113457 0.236794663777} H15 30 1
1 {} {0.346068677916 0.368446267384 0.452537498886} H16 31 1
1 {} {0.41869066516 0.386296313915 0.526651383142} H17 32 1
1 {} {0.316885462354 0.475632369256 0.564467862277} H18 33 1
1 {} {0.36267961608 0.492239938154 0.619738988905} H19 34 1
1 {} {0.480842049275 0.544885184546 0.303650485506} H20 35 1
1 {} {0.382067654652 0.591551000108 0.311985172079} H21 36 1
6 {} {0.661232550251 0.648875461248 0.478906442472} C4 37 1
14 {} {0.624407095451 0.587221310009 0.462132743692} Si6 38 1
14 {} {0.642766506777 0.731497616596 0.431796712076} Si7 39 1
8 {} {0.581722963553 0.593164161942 0.355660637121} O5 40 1
8 {} {0.631905277507 0.502684143252 0.458183157354} O6 41 1
6 {} {0.591514626497 0.596443652115 0.579002031682} C5 42 1
6 {} {0.592718222777 0.778387674152 0.480537147611} C6 43 1
8 {} {0.635598601567 0.716156262095 0.322607952076} O7 44 1
8 {} {0.689173996641 0.776702829276 0.445703689089} O8 45 1
14 {} {0.634185440593 0.423440700582 0.433899607698} Si8 46 1
7 {} {0.587806672213 0.370819015313 0.445847605469} N4 47 1
14 {} {0.569580519156 0.320919880823 0.362552493722} Si9 48 1
14 {} {0.55875033786 0.366778793056 0.547825440695} Si10 49 1
7 {} {0.602845675127 0.387283676901 0.635344787969} N5 50 1
7 {} {0.597561652367 0.257286514314 0.312143754666} N6 51 1
1 {} {0.644726655096 0.642866834117 0.548403922529} H22 52 1
1 {} {0.695929941697 0.63757999236 0.469993467965} H23 53 1
1 {} {0.605574520077 0.620301263306 0.306554058566} H24 54 1
1 {} {0.581115818535 0.60454627995 0.654285611982} H25 55 1
1 {} {0.613667258646 0.507561496985 0.55430098144} H26 56 1
1 {} {0.54940087065 0.615546384775 0.508955713364} H27 57 1
1 {} {0.590926945073 0.828564074786 0.449371910506} H28 58 1
1 {} {0.594175431722 0.784731171721 0.553824011316} H29 59 1
1 {} {0.560080308099 0.755445962028 0.466104560615} H30 60 1
1 {} {0.643331283989 0.751610645446 0.281820686436} H31 61 1
1 {} {0.688539663793 0.806014673812 0.494279657189} H32 62 1
1 {} {0.643830429564 0.420233258445 0.332030915909} H33 63 1
1 {} {0.673826305454 0.405249196005 0.487188667342} H34 64 1
1 {} {0.52608295642 0.292781561234 0.394489705522} H35 65 1
1 {} {0.559365767215 0.366125906117 0.282160718498} H36 66 1
1 {} {0.523142705848 0.414289584833 0.573335057074} H37 67 1
1 {} {0.54647525881 0.294100255498 0.566837803166} H38 68 1
1 {} {0.601234333218 0.433434837459 0.655817219981} H39 69 1
1 {} {0.623377410925 0.358899458544 0.655979137842} H40 70 1
1 {} {0.623891809219 0.269880159622 0.272810902134} H41 71 1
1 {} {0.607921000652 0.216060102529 0.354097159428} 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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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end