iterations/neb0_image06_iter31.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_image06
@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 {} {0.215815991509 0.526736565792 0.327058459504} C1 1 1
14 {} {0.26965783353 0.489673410625 0.285193156946} Si1 2 1
14 {} {0.169120811291 0.535200304811 0.246174174043} Si2 3 1
8 {} {0.28225991033 0.522431728836 0.18717120087} O1 4 1
8 {} {0.309490845321 0.510422095055 0.356293104979} O2 5 1
6 {} {0.267801475612 0.396497952427 0.278510308899} C2 6 1
6 {} {0.137566312161 0.455502852617 0.228348994636} C3 7 1
8 {} {0.193607817214 0.561345257211 0.15201431601} O3 8 1
8 {} {0.133684614691 0.596135396771 0.2733883187} O4 9 1
14 {} {0.360989919841 0.53912457166 0.361281683661} Si3 10 1
7 {} {0.395316461786 0.475556440183 0.402704687018} N1 11 1
14 {} {0.44896071242 0.473957723126 0.358686829379} Si4 12 1
14 {} {0.375333077527 0.421602601078 0.486307018696} Si5 13 1
7 {} {0.346299389762 0.459581292554 0.571682705578} N2 14 1
7 {} {0.467207242234 0.556013447938 0.360013447351} N3 15 1
1 {} {0.204200156645 0.498170336544 0.385569633826} H1 16 1
1 {} {0.223684484987 0.577586425008 0.351143351151} H2 17 1
1 {} {0.256822178975 0.542960563436 0.15668586071} H3 18 1
1 {} {0.262604766569 0.373464123462 0.344305200195} H4 19 1
1 {} {0.299502893638 0.377455257726 0.251705802825} H5 20 1
1 {} {0.241007987799 0.379540552459 0.233752093533} H6 21 1
1 {} {0.111023708287 0.461762695409 0.178345962327} H7 22 1
1 {} {0.122005485127 0.437862903122 0.290581460327} H8 23 1
1 {} {0.159899365413 0.415585385024 0.204788607666} H9 24 1
1 {} {0.17505890048 0.584215525223 0.108762318334} H10 25 1
1 {} {0.105346649821 0.583729831555 0.299378086859} H11 26 1
1 {} {0.377460039544 0.558965334452 0.271444729069} H12 27 1
1 {} {0.360122886155 0.597903150376 0.422702784427} H13 28 1
1 {} {0.47438750769 0.423710506522 0.413544831082} H14 29 1
1 {} {0.451856847684 0.454312914741 0.26280671317} H15 30 1
1 {} {0.343932981592 0.37235705431 0.445809409715} H16 31 1
1 {} {0.415077090251 0.387599034133 0.525112631869} H17 32 1
1 {} {0.314708119729 0.476191494956 0.560323731612} H18 33 1
1 {} {0.36231064516 0.490198730104 0.615385730534} H19 34 1
1 {} {0.493842518784 0.56765824153 0.319930580058} H20 35 1
1 {} {0.471084099952 0.577526625845 0.421060221307} H21 36 1
6 {} {0.645834948497 0.639719773893 0.485518616678} C4 37 1
14 {} {0.606501761527 0.575876472865 0.439509506449} Si6 38 1
14 {} {0.642256122369 0.726049100399 0.440384856952} Si7 39 1
8 {} {0.601789942651 0.58394992629 0.32984081808} O5 40 1
8 {} {0.625346154625 0.500430419354 0.461720954368} O6 41 1
6 {} {0.550714734762 0.582143215747 0.492602913345} C5 42 1
6 {} {0.594446905981 0.776142181884 0.485239924922} C6 43 1
8 {} {0.638059951586 0.714802676868 0.330012210608} O7 44 1
8 {} {0.689697824357 0.767547856609 0.456134660356} O8 45 1
14 {} {0.6353394517 0.42240493768 0.434129941332} Si8 46 1
7 {} {0.589857116257 0.370396689768 0.452081370171} N4 47 1
14 {} {0.570380488432 0.321177062464 0.363746164935} Si9 48 1
14 {} {0.565144596011 0.367135135729 0.558769016666} Si10 49 1
7 {} {0.600566826124 0.385874924438 0.645271979183} N5 50 1
7 {} {0.605265111281 0.258387515108 0.326015987303} N6 51 1
1 {} {0.640561798579 0.640623670363 0.558285235022} H22 52 1
1 {} {0.679944720332 0.62121420851 0.473334226117} H23 53 1
1 {} {0.614573714646 0.625535608355 0.30634881} H24 54 1
1 {} {0.550654338602 0.573665944058 0.565176892011} H25 55 1
1 {} {0.531484585133 0.541688260126 0.461184972395} H26 56 1
1 {} {0.534690462792 0.630250151565 0.478163428252} H27 57 1
1 {} {0.593700875768 0.826598395692 0.455880393765} H28 58 1
1 {} {0.596543555466 0.781729900058 0.55817085232} H29 59 1
1 {} {0.562319633614 0.752115312953 0.4701857166} H30 60 1
1 {} {0.645782868613 0.752323353005 0.291995801215} H31 61 1
1 {} {0.689975525717 0.802404896335 0.501074585282} H32 62 1
1 {} {0.64673787277 0.417575440922 0.337138636991} H33 63 1
1 {} {0.674542498402 0.402231311972 0.488883465263} H34 64 1
1 {} {0.528575239836 0.289238866673 0.396571206325} H35 65 1
1 {} {0.562178480672 0.364173616509 0.284051992563} H36 66 1
1 {} {0.528051065693 0.416419165964 0.56558624832} H37 67 1
1 {} {0.548004316675 0.297598162411 0.570402666824} H38 68 1
1 {} {0.606877749888 0.434512354776 0.660636280486} H39 69 1
1 {} {0.627504988328 0.356694412389 0.658804265486} H40 70 1
1 {} {0.62990315992 0.269537631049 0.281875796287} H41 71 1
1 {} {0.61481675553 0.220596092483 0.367109523008} 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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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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