iterations/neb0_image06_iter52.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 {} {0.21665065464 0.526584486542 0.328171674933} C1 1 1
14 {} {0.270483942524 0.489409960761 0.286622207695} Si1 2 1
14 {} {0.170042390267 0.534979164983 0.247554801399} Si2 3 1
8 {} {0.282973730393 0.520818696378 0.187630062078} O1 4 1
8 {} {0.309601110988 0.511431363919 0.357976551253} O2 5 1
6 {} {0.268830620114 0.396077026199 0.280518721123} C2 6 1
6 {} {0.138562346848 0.455293786489 0.229693015295} C3 7 1
8 {} {0.194574258312 0.56183828172 0.153952192406} O3 8 1
8 {} {0.134562334308 0.595417416445 0.275724398415} O4 9 1
14 {} {0.361418288808 0.539153056919 0.362381413916} Si3 10 1
7 {} {0.394615475672 0.474053211304 0.402539197239} N1 11 1
14 {} {0.446634489767 0.472242763251 0.35174298074} Si4 12 1
14 {} {0.375990887156 0.421102121026 0.487799064044} Si5 13 1
7 {} {0.347018020319 0.459125123042 0.57374530548} N2 14 1
7 {} {0.458449738009 0.558070225611 0.341651075838} N3 15 1
1 {} {0.205253292078 0.498093501996 0.386925820138} H1 16 1
1 {} {0.224858627447 0.577379956767 0.352096973839} H2 17 1
1 {} {0.257862950504 0.542741550008 0.157755556471} H3 18 1
1 {} {0.263562426198 0.372929023253 0.346174066238} H4 19 1
1 {} {0.300511600158 0.37694859867 0.25371465533} H5 20 1
1 {} {0.242041712281 0.379371869196 0.235647729696} H6 21 1
1 {} {0.112008192932 0.461741132864 0.179839142554} H7 22 1
1 {} {0.122949625662 0.437969124597 0.292004817498} H8 23 1
1 {} {0.1606647744 0.415067844807 0.206286424293} H9 24 1
1 {} {0.175835700448 0.584270312193 0.110434297763} H10 25 1
1 {} {0.106160243256 0.582603346388 0.30165089451} H11 26 1
1 {} {0.377654599706 0.558782338167 0.272891210609} H12 27 1
1 {} {0.361292652553 0.59757677928 0.424524715354} H13 28 1
1 {} {0.475259612434 0.428980854463 0.410349334341} H14 29 1
1 {} {0.450530560025 0.446158260524 0.259153243773} H15 30 1
1 {} {0.344427457646 0.371018922423 0.448633654174} H16 31 1
1 {} {0.415969204734 0.387509314719 0.526643913669} H17 32 1
1 {} {0.31557358394 0.47609016559 0.562173554192} H18 33 1
1 {} {0.362882073564 0.490304683816 0.617132022944} H19 34 1
1 {} {0.489778411779 0.564890026406 0.317357571523} H20 35 1
1 {} {0.455746078209 0.581327399621 0.403753554363} H21 36 1
6 {} {0.648666716805 0.640784341707 0.484103812884} C4 37 1
14 {} {0.60879235614 0.577213875914 0.441706411442} Si6 38 1
14 {} {0.642111033012 0.726673197523 0.43826692844} Si7 39 1
8 {} {0.598856497869 0.585453952737 0.33424787722} O5 40 1
8 {} {0.626883329531 0.500838587121 0.460248816991} O6 41 1
6 {} {0.555994657983 0.582559312904 0.503963964187} C5 42 1
6 {} {0.59358674585 0.776114451383 0.483203548267} C6 43 1
8 {} {0.637979279863 0.71491898651 0.328039790612} O7 44 1
8 {} {0.689079215263 0.77003418303 0.453739877243} O8 45 1
14 {} {0.634927121551 0.422332155141 0.432954617704} Si8 46 1
7 {} {0.588869899636 0.370652688451 0.450169700739} N4 47 1
14 {} {0.56942487667 0.321591514618 0.362315396039} Si9 48 1
14 {} {0.564346623965 0.367085822291 0.558032473369} Si10 49 1
7 {} {0.600155630711 0.386158616858 0.643858589241} N5 50 1
7 {} {0.603909591955 0.258672222394 0.323973124245} N6 51 1
1 {} {0.641473625912 0.641402115921 0.556306524603} H22 52 1
1 {} {0.683417033256 0.624822178977 0.473396406549} H23 53 1
1 {} {0.612314638586 0.624592314458 0.306013167804} H24 54 1
1 {} {0.556999650141 0.579903621898 0.577204649034} H25 55 1
1 {} {0.541446951557 0.536525705711 0.477314109972} H26 56 1
1 {} {0.536615013418 0.626285692078 0.483135247873} H27 57 1
1 {} {0.592725939399 0.826736438368 0.453949638599} H28 58 1
1 {} {0.595705580291 0.781956506063 0.556227640153} H29 59 1
1 {} {0.561249503215 0.752434957816 0.468501650623} H30 60 1
1 {} {0.644843784835 0.752442317746 0.289523110748} H31 61 1
1 {} {0.689025857435 0.803687543072 0.499996794052} H32 62 1
1 {} {0.645715864422 0.417450905955 0.335412579869} H33 63 1
1 {} {0.67397813873 0.401776712154 0.487455735112} H34 64 1
1 {} {0.527587913406 0.289392857345 0.395215220668} H35 65 1
1 {} {0.56123468189 0.364447036496 0.282754293731} H36 66 1
1 {} {0.527039111216 0.41639907755 0.565723891497} H37 67 1
1 {} {0.547049307674 0.297484797603 0.568942391653} H38 68 1
1 {} {0.605656637339 0.434128590917 0.659307628132} H39 69 1
1 {} {0.626485868034 0.357231698817 0.657515151755} H40 70 1
1 {} {0.628730636521 0.269631602728 0.279644232407} H41 71 1
1 {} {0.61356692629 0.220134748747 0.364597085865} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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