iterations/neb0_image07_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_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 {} {0.234645545386 0.525126899349 0.35649638683} C1 1 1
14 {} {0.286040078282 0.486057418356 0.315495718876} Si1 2 1
14 {} {0.189041068793 0.53293336615 0.277126377133} Si2 3 1
8 {} {0.299258672126 0.504257485498 0.209890032534} O1 4 1
8 {} {0.319318963101 0.521593289247 0.390762891944} O2 5 1
6 {} {0.288324470345 0.392170046287 0.314770387741} C2 6 1
6 {} {0.158476177911 0.45280901596 0.260930589457} C3 7 1
8 {} {0.213257956015 0.566620559369 0.188917366187} O3 8 1
8 {} {0.15348810095 0.587106558498 0.316084148942} O4 9 1
14 {} {0.373624306177 0.537186016963 0.384627395468} Si3 10 1
7 {} {0.385013019074 0.446730433954 0.419554109145} N1 11 1
14 {} {0.403129082792 0.427959772021 0.24609448291} Si4 12 1
14 {} {0.387828409553 0.408722484106 0.528605773331} Si5 13 1
7 {} {0.361452770422 0.451413074232 0.616716563656} N2 14 1
7 {} {0.275260022353 0.611359891992 0.0292401298582} N3 15 1
1 {} {0.224899564212 0.495547217845 0.415231365981} H1 16 1
1 {} {0.246758551027 0.574551741913 0.379761486114} H2 17 1
1 {} {0.27770572532 0.53970994875 0.18278589366} H3 18 1
1 {} {0.282429482382 0.365860271536 0.377571752107} H4 19 1
1 {} {0.319697481023 0.370950552702 0.288913677868} H5 20 1
1 {} {0.261600842608 0.376744630993 0.268988232632} H6 21 1
1 {} {0.131864159577 0.460266514241 0.211002171168} H7 22 1
1 {} {0.142258351742 0.437483807289 0.324412502133} H8 23 1
1 {} {0.179659357178 0.410699022144 0.239381001469} H9 24 1
1 {} {0.191829773839 0.583995200386 0.140757369858} H10 25 1
1 {} {0.124008385999 0.572026174789 0.339145304232} H11 26 1
1 {} {0.387731083113 0.552232078991 0.30031695692} H12 27 1
1 {} {0.384120268528 0.591483405796 0.456230155447} H13 28 1
1 {} {0.492653051432 0.49864170706 0.383487622723} H14 29 1
1 {} {0.447215291596 0.337384432017 0.202648521713} H15 30 1
1 {} {0.358016829876 0.352867538236 0.490221106707} H16 31 1
1 {} {0.435628075452 0.383221355409 0.554472455813} H17 32 1
1 {} {0.333394343953 0.473892337489 0.595712651417} H18 33 1
1 {} {0.378094975061 0.488445452381 0.649760261458} H19 34 1
1 {} {0.432970950947 0.520963839223 0.280729807832} H20 35 1
1 {} {0.184876282069 0.629908756393 0.111298365443} H21 36 1
6 {} {0.68502975108 0.662456663004 0.452854096879} C4 37 1
14 {} {0.654682270316 0.605750279684 0.475988600077} Si6 38 1
14 {} {0.632443336682 0.73942177395 0.400866960207} Si7 39 1
8 {} {0.55030299378 0.60575512767 0.383146517175} O5 40 1
8 {} {0.6349736197 0.503698647555 0.427837489632} O6 41 1
6 {} {0.661168106926 0.621597891808 0.705210201333} C5 42 1
6 {} {0.576050597376 0.777393570728 0.452745543019} C6 43 1
8 {} {0.618833459358 0.71901018444 0.293209068358} O7 44 1
8 {} {0.674036804146 0.796025840023 0.410666624057} O8 45 1
14 {} {0.620975318653 0.420764095723 0.409770630609} Si8 46 1
7 {} {0.569630086782 0.37124699562 0.411056744518} N4 47 1
14 {} {0.552424927866 0.324539776484 0.334921074571} Si9 48 1
14 {} {0.548768044039 0.368908419474 0.538973033399} Si10 49 1
7 {} {0.58642670786 0.387485817391 0.599226469436} N5 50 1
7 {} {0.581552640042 0.254334953684 0.28092808777} N6 51 1
1 {} {0.639800554825 0.64701559873 0.513735940328} H22 52 1
1 {} {0.722946778309 0.666644318306 0.458471757762} H23 53 1
1 {} {0.576426300001 0.615124916961 0.287570436978} H24 54 1
1 {} {0.640853163323 0.666711054925 0.789811460891} H25 55 1
1 {} {0.763179013252 0.442846641831 0.722957828867} H26 56 1
1 {} {0.568260515618 0.573654744257 0.541973685938} H27 57 1
1 {} {0.574396053425 0.828468365103 0.421126629357} H28 58 1
1 {} {0.576730712558 0.786752401251 0.525961980918} H29 59 1
1 {} {0.542076376473 0.757953149009 0.437982683258} H30 60 1
1 {} {0.624004043357 0.753766950903 0.25055078457} H31 61 1
1 {} {0.671165372393 0.817211292712 0.469714735152} H32 62 1
1 {} {0.62619177208 0.420048844246 0.302081383717} H33 63 1
1 {} {0.659389700039 0.402416996694 0.460522353852} H34 64 1
1 {} {0.510125805433 0.292956887314 0.366201238494} H35 65 1
1 {} {0.54252631419 0.368659652765 0.255499544513} H36 66 1
1 {} {0.511513443199 0.419229010648 0.56666949753} H37 67 1
1 {} {0.528560940755 0.295723463909 0.540732751901} H38 68 1
1 {} {0.585064756733 0.434089109843 0.632595787351} H39 69 1
1 {} {0.61289744138 0.359790972945 0.633596220921} H40 70 1
1 {} {0.607323672926 0.271922336582 0.244174639702} H41 71 1
1 {} {0.591374821705 0.219003586916 0.322333953338} H42 72 1
@end
@Columns Cell
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}}
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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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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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