iterations/neb0_image02_iter51.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_image02
@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 {} {0.20519642566 0.528925549573 0.309579830354} C1 1 1
14 {} {0.25907937566 0.491625543798 0.268205299012} Si1 2 1
14 {} {0.158364298752 0.53716392855 0.228957641471} Si2 3 1
8 {} {0.271541455724 0.52383516226 0.169711429723} O1 4 1
8 {} {0.299222894574 0.511974036225 0.338700271257} O2 5 1
6 {} {0.256983375096 0.398394004802 0.261539437867} C2 6 1
6 {} {0.126771876948 0.457496306921 0.211285181016} C3 7 1
8 {} {0.182594061266 0.56269900745 0.134320336186} O3 8 1
8 {} {0.123139923468 0.598188794813 0.256747261922} O4 9 1
14 {} {0.350612110632 0.541154867074 0.34439639923} Si3 10 1
7 {} {0.385440639477 0.478383941398 0.38603364894} N1 11 1
14 {} {0.439658477359 0.476039675244 0.344278353878} Si4 12 1
14 {} {0.365137818372 0.423918810959 0.468805113582} Si5 13 1
7 {} {0.335631201129 0.461253191312 0.554108482826} N2 14 1
7 {} {0.461633852827 0.555757826692 0.350171348593} N3 15 1
1 {} {0.193567450363 0.500455539542 0.36815468187} H1 16 1
1 {} {0.213122241431 0.579792917692 0.33351552791} H2 17 1
1 {} {0.246330143742 0.544825315878 0.139198897671} H3 18 1
1 {} {0.251720959072 0.375097096852 0.327130186368} H4 19 1
1 {} {0.288684019241 0.379314778598 0.234789672125} H5 20 1
1 {} {0.23021543152 0.381667276251 0.216566335643} H6 21 1
1 {} {0.100358218112 0.463917418934 0.161016135971} H7 22 1
1 {} {0.111073497301 0.439806667065 0.273343946601} H8 23 1
1 {} {0.14911704702 0.417586957584 0.187678230208} H9 24 1
1 {} {0.164038067231 0.586281833031 0.0915500441727} H10 25 1
1 {} {0.0946877469484 0.585635625961 0.282444277034} H11 26 1
1 {} {0.367090379199 0.561278725891 0.254889401977} H12 27 1
1 {} {0.349398222158 0.599823351076 0.405474778653} H13 28 1
1 {} {0.463599922082 0.423649388068 0.396744129693} H14 29 1
1 {} {0.44164777005 0.458528461353 0.24773883733} H15 30 1
1 {} {0.333781290579 0.374761975037 0.428114084935} H16 31 1
1 {} {0.40464743523 0.389537989209 0.507792650839} H17 32 1
1 {} {0.304072721906 0.477615338171 0.542467248559} H18 33 1
1 {} {0.351390054228 0.492295472312 0.597878958004} H19 34 1
1 {} {0.484843721378 0.570669943124 0.304672921703} H20 35 1
1 {} {0.466982372622 0.578385218963 0.409847107891} H21 36 1
6 {} {0.655266825638 0.637417290965 0.502645522955} C4 37 1
14 {} {0.615694439118 0.573370869257 0.455601399434} Si6 38 1
14 {} {0.652573206332 0.72393889918 0.457741562315} Si7 39 1
8 {} {0.612508676275 0.581827833652 0.346035633904} O5 40 1
8 {} {0.635776108644 0.498805184119 0.479233161294} O6 41 1
6 {} {0.558791215762 0.579355259068 0.505451087486} C5 42 1
6 {} {0.605055070998 0.774500576317 0.502789902196} C6 43 1
8 {} {0.648342338117 0.71302266197 0.347412978713} O7 44 1
8 {} {0.700193635004 0.765838616386 0.472864811148} O8 45 1
14 {} {0.646100212627 0.420825727734 0.451859783028} Si8 46 1
7 {} {0.60081394951 0.368320296051 0.468716652432} N4 47 1
14 {} {0.581299337687 0.319505776988 0.380938018018} Si9 48 1
14 {} {0.575839460645 0.364777729214 0.575252355774} Si10 49 1
7 {} {0.611884160968 0.384286068083 0.662524205486} N5 50 1
7 {} {0.615459831848 0.256504547179 0.342364496695} N6 51 1
1 {} {0.651219482358 0.638745157956 0.575695479812} H22 52 1
1 {} {0.689408361674 0.619077555451 0.489865217511} H23 53 1
1 {} {0.625346263396 0.62368132687 0.323552630849} H24 54 1
1 {} {0.558547345538 0.570039492426 0.57775188516} H25 55 1
1 {} {0.537127386752 0.54186226168 0.473721199141} H26 56 1
1 {} {0.544049714236 0.628995608771 0.493553741356} H27 57 1
1 {} {0.604351034501 0.824892225319 0.473180527576} H28 58 1
1 {} {0.607136239797 0.780170477136 0.57574433937} H29 59 1
1 {} {0.572952151172 0.750394661035 0.487740056688} H30 60 1
1 {} {0.656544377648 0.750267881606 0.309272758057} H31 61 1
1 {} {0.700583501271 0.800399636095 0.518001639589} H32 62 1
1 {} {0.657485495949 0.415714202624 0.354559513936} H33 63 1
1 {} {0.685301273075 0.400494751669 0.506396882072} H34 64 1
1 {} {0.539260083 0.28796279809 0.413875340353} H35 65 1
1 {} {0.57298597912 0.362565235317 0.301207107625} H36 66 1
1 {} {0.538526460973 0.413677975702 0.582710876713} H37 67 1
1 {} {0.559119218302 0.29510345837 0.58769545697} H38 68 1
1 {} {0.617304976528 0.432379054488 0.67759662343} H39 69 1
1 {} {0.63799146999 0.355147596895 0.676223337594} H40 70 1
1 {} {0.640330641411 0.267460065037 0.298517616235} H41 71 1
1 {} {0.625131467796 0.218236209774 0.383666311259} 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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