iterations/neb0_image07_iter9.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 {} {0.218209453687 0.526327250166 0.331153048851} C1 1 1
14 {} {0.272175607534 0.489360866144 0.289416821281} Si1 2 1
14 {} {0.171554738239 0.53482119885 0.250121875589} Si2 3 1
8 {} {0.284759821721 0.522334577249 0.191542883948} O1 4 1
8 {} {0.312204579861 0.50971749551 0.360247109808} O2 5 1
6 {} {0.270226362102 0.396172796239 0.282299130147} C2 6 1
6 {} {0.140021802645 0.455081347009 0.232429329194} C3 7 1
8 {} {0.196065876151 0.560715284689 0.155921377378} O3 8 1
8 {} {0.136225892507 0.595815009055 0.277140392305} O4 9 1
14 {} {0.363681418802 0.538445055875 0.365335788537} Si3 10 1
7 {} {0.398221776163 0.475517844872 0.407199242354} N1 11 1
14 {} {0.451290021698 0.472705867013 0.364242640059} Si4 12 1
14 {} {0.377868908436 0.421542968526 0.490251805514} Si5 13 1
7 {} {0.348839603605 0.459177268931 0.57529101229} N2 14 1
7 {} {0.470496391007 0.554368255097 0.366094743608} N3 15 1
1 {} {0.206653006322 0.497678877671 0.389607508426} H1 16 1
1 {} {0.22611435008 0.577122677923 0.355306991877} H2 17 1
1 {} {0.259257376193 0.542522527539 0.160758694598} H3 18 1
1 {} {0.265072165339 0.37313999685 0.348100852707} H4 19 1
1 {} {0.301939513077 0.377073808727 0.255579563241} H5 20 1
1 {} {0.2434516329 0.379028545279 0.237641350241} H6 21 1
1 {} {0.113504634825 0.461274743166 0.182359239643} H7 22 1
1 {} {0.124477780014 0.43732873294 0.294622124814} H8 23 1
1 {} {0.162431624914 0.415267807908 0.208807815615} H9 24 1
1 {} {0.177542150398 0.583731898582 0.112652672271} H10 25 1
1 {} {0.107823714807 0.58353293326 0.303186325607} H11 26 1
1 {} {0.380011709636 0.558499837314 0.275611185352} H12 27 1
1 {} {0.36253647015 0.597287013884 0.426377366312} H13 28 1
1 {} {0.476884617972 0.422308070606 0.41845344154} H14 29 1
1 {} {0.45501764245 0.456342003375 0.269028276591} H15 30 1
1 {} {0.346566810635 0.372270061944 0.44951829872} H16 31 1
1 {} {0.417491601081 0.387161640652 0.528971982051} H17 32 1
1 {} {0.317317267732 0.475666501457 0.56426456418} H18 33 1
1 {} {0.364836649109 0.489542424669 0.619110421797} H19 34 1
1 {} {0.496868873022 0.568423795784 0.326837691773} H20 35 1
1 {} {0.476359311704 0.576357763678 0.425974439051} H21 36 1
6 {} {0.642170671118 0.639586258543 0.481368689917} C4 37 1
14 {} {0.603287928829 0.575999146098 0.434563083264} Si6 38 1
14 {} {0.639631404079 0.726143154447 0.436725467482} Si7 39 1
8 {} {0.599699652248 0.58403740308 0.324235676304} O5 40 1
8 {} {0.622182315996 0.501015958471 0.4578437216} O6 41 1
6 {} {0.548416621337 0.583140567082 0.48705079409} C5 42 1
6 {} {0.592021085637 0.776637519859 0.481418813573} C6 43 1
8 {} {0.635233586919 0.715357897385 0.326129699041} O7 44 1
8 {} {0.687142642549 0.767573011934 0.452335224289} O8 45 1
14 {} {0.63267168411 0.422957686967 0.430083015712} Si8 46 1
7 {} {0.587491742727 0.37097059264 0.448372001214} N4 47 1
14 {} {0.568108238574 0.321256998224 0.359652618282} Si9 48 1
14 {} {0.562547851574 0.367591421651 0.55397344981} Si10 49 1
7 {} {0.597966964067 0.386273359016 0.641172974039} N5 50 1
7 {} {0.602894495467 0.258816060683 0.322109021128} N6 51 1
1 {} {0.637802553577 0.641026537346 0.554435565407} H22 52 1
1 {} {0.676132007321 0.620851424864 0.469056609234} H23 53 1
1 {} {0.61244633874 0.626303050334 0.302191545108} H24 54 1
1 {} {0.546261126788 0.572266064391 0.557866289501} H25 55 1
1 {} {0.528928875523 0.543787613372 0.455823931308} H26 56 1
1 {} {0.53164729724 0.631222312314 0.472545588709} H27 57 1
1 {} {0.59124368872 0.827052782333 0.451979691148} H28 58 1
1 {} {0.594053318912 0.782157620581 0.554364903304} H29 59 1
1 {} {0.559930186249 0.752510649928 0.466206097692} H30 60 1
1 {} {0.643303422255 0.75278570693 0.288235819294} H31 61 1
1 {} {0.687553105968 0.802576895026 0.496919277692} H32 62 1
1 {} {0.644305623874 0.418066712701 0.333244230593} H33 63 1
1 {} {0.67196392376 0.402793516628 0.484837673612} H34 64 1
1 {} {0.526152179917 0.289753732059 0.392506859758} H35 65 1
1 {} {0.559706616399 0.364558683871 0.280155557333} H36 66 1
1 {} {0.52563899798 0.41697818164 0.561359641165} H37 67 1
1 {} {0.545567701763 0.298069703563 0.566502096051} H38 68 1
1 {} {0.604567318285 0.435061088104 0.656689595784} H39 69 1
1 {} {0.625172384741 0.357103611608 0.65488054648} H40 70 1
1 {} {0.627450049506 0.270056913891 0.278128893797} H41 71 1
1 {} {0.612383097075 0.221298352882 0.363385459403} 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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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