iterations/neb0_image02_iter56.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 {} {0.20532136016 0.528990838805 0.309417402615} C1 1 1
14 {} {0.259395683776 0.491511937496 0.268386991796} Si1 2 1
14 {} {0.158366361437 0.537027111575 0.229000218937} Si2 3 1
8 {} {0.271593907284 0.523004258852 0.169561914994} O1 4 1
8 {} {0.299108196096 0.511974389185 0.3382899383} O2 5 1
6 {} {0.256906159028 0.398338434316 0.261898693116} C2 6 1
6 {} {0.126697185439 0.457475767777 0.211430435391} C3 7 1
8 {} {0.182406561204 0.562782955137 0.13413363862} O3 8 1
8 {} {0.123188241691 0.598124433637 0.257493355692} O4 9 1
14 {} {0.350864882474 0.540961954147 0.344647253646} Si3 10 1
7 {} {0.385465580193 0.478448613953 0.386449836691} N1 11 1
14 {} {0.439613612521 0.476033484257 0.344310489216} Si4 12 1
14 {} {0.365255642355 0.424076948456 0.468431639822} Si5 13 1
7 {} {0.335754593898 0.461123743148 0.554289305768} N2 14 1
7 {} {0.461774782171 0.555378156493 0.34929425468} N3 15 1
1 {} {0.193698950974 0.50078724539 0.368222199051} H1 16 1
1 {} {0.213252409207 0.579926561884 0.333197729329} H2 17 1
1 {} {0.246430147287 0.544619193925 0.139076598738} H3 18 1
1 {} {0.25157486547 0.374889709891 0.32738287389} H4 19 1
1 {} {0.288638240879 0.379084473201 0.235147200242} H5 20 1
1 {} {0.230211279649 0.38165754742 0.216814239689} H6 21 1
1 {} {0.100426320174 0.464069985736 0.161131724138} H7 22 1
1 {} {0.110921410768 0.43985770117 0.273387545438} H8 23 1
1 {} {0.14900640288 0.417542507646 0.187905495806} H9 24 1
1 {} {0.163829606517 0.586321418223 0.0918081499114} H10 25 1
1 {} {0.0947608280207 0.585370410013 0.282863789204} H11 26 1
1 {} {0.367295119109 0.561612207513 0.255204507838} H12 27 1
1 {} {0.349376496504 0.59997859299 0.405971597042} H13 28 1
1 {} {0.463642488436 0.423319989343 0.39628960804} H14 29 1
1 {} {0.441517191519 0.458053242028 0.247326347166} H15 30 1
1 {} {0.334094441618 0.374767475683 0.428111298875} H16 31 1
1 {} {0.404904675633 0.389609241542 0.507986848503} H17 32 1
1 {} {0.304028583361 0.477207932846 0.542106835343} H18 33 1
1 {} {0.351146939558 0.492404060498 0.597822342972} H19 34 1
1 {} {0.4850940998 0.570284195548 0.304531288809} H20 35 1
1 {} {0.466673550033 0.578436552471 0.409114242114} H21 36 1
6 {} {0.655371956738 0.63745771624 0.502501814669} C4 37 1
14 {} {0.615678902343 0.573846768361 0.455836613464} Si6 38 1
14 {} {0.652526834166 0.724360552211 0.457521494064} Si7 39 1
8 {} {0.612018151164 0.582135504858 0.346683539217} O5 40 1
8 {} {0.636008355498 0.49883395304 0.479583837038} O6 41 1
6 {} {0.558963199088 0.579207748213 0.506425609301} C5 42 1
6 {} {0.604977847682 0.774709473505 0.50266856638} C6 43 1
8 {} {0.648227374681 0.713173509409 0.347214146746} O7 44 1
8 {} {0.69998331033 0.766155948159 0.472132129802} O8 45 1
14 {} {0.646357146957 0.420729676842 0.450794376047} Si8 46 1
7 {} {0.601103557021 0.36896326563 0.470162417477} N4 47 1
14 {} {0.580773691824 0.319498515069 0.37907447328} Si9 48 1
14 {} {0.576024886558 0.364020679254 0.574932433552} Si10 49 1
7 {} {0.611526972633 0.384408983784 0.661467013951} N5 50 1
7 {} {0.615114201029 0.256147479497 0.342103614886} N6 51 1
1 {} {0.651471109586 0.638978183566 0.575753795048} H22 52 1
1 {} {0.689530822768 0.61956832291 0.489470977833} H23 53 1
1 {} {0.624991846448 0.623365748644 0.323808685537} H24 54 1
1 {} {0.558647198754 0.570417710946 0.57873006875} H25 55 1
1 {} {0.537403108535 0.541378311911 0.474898163715} H26 56 1
1 {} {0.543989295691 0.628764197583 0.493751573436} H27 57 1
1 {} {0.60425941317 0.825068274026 0.47309518215} H28 58 1
1 {} {0.6071141959 0.780455139399 0.575607480129} H29 59 1
1 {} {0.572802510505 0.750638079316 0.487850523186} H30 60 1
1 {} {0.656557022748 0.750106448423 0.309118184961} H31 61 1
1 {} {0.700489751774 0.80074346463 0.517965299135} H32 62 1
1 {} {0.657514553046 0.415860942137 0.355348526704} H33 63 1
1 {} {0.685371240809 0.400625182112 0.506552708222} H34 64 1
1 {} {0.539320922994 0.288490618535 0.413877870011} H35 65 1
1 {} {0.573120382185 0.362683411787 0.301545891271} H36 66 1
1 {} {0.538372417674 0.413104898428 0.582795658506} H37 67 1
1 {} {0.559494000595 0.294948330354 0.587553717222} H38 68 1
1 {} {0.61717654779 0.432919939294 0.67783847733} H39 69 1
1 {} {0.638419122536 0.354990032279 0.676665741219} H40 70 1
1 {} {0.640109256217 0.26738171773 0.29765706106} H41 71 1
1 {} {0.624630021535 0.21811091185 0.382382788265} 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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Atom2 reference AsymmetricAtom
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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