iterations/neb0_image09_iter5.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_image09
@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 {} {0.223401695062 0.525348481729 0.339539104547} C1 1 1
14 {} {0.277398012497 0.488387733087 0.297739984993} Si1 2 1
14 {} {0.176723453253 0.5338511702 0.258537904516} Si2 3 1
8 {} {0.289958699902 0.52152842395 0.199914768057} O1 4 1
8 {} {0.317279106541 0.508685727456 0.368693599229} O2 5 1
6 {} {0.275385326991 0.395173782333 0.290664480967} C2 6 1
6 {} {0.14518008454 0.454121620042 0.240777200845} C3 7 1
8 {} {0.201217045609 0.559703425719 0.164264037491} O3 8 1
8 {} {0.141364058029 0.594966543429 0.285428461042} O4 9 1
14 {} {0.368905630745 0.537437745829 0.373663725029} Si3 10 1
7 {} {0.403546625131 0.474567046045 0.415754752265} N1 11 1
14 {} {0.45681290155 0.47254571833 0.372958093019} Si4 12 1
14 {} {0.383202682329 0.420537243756 0.497994313393} Si5 13 1
7 {} {0.354052278661 0.458302700247 0.583600792207} N2 14 1
7 {} {0.474470232369 0.551727656438 0.373291615051} N3 15 1
1 {} {0.211811406448 0.496733496657 0.39801616018} H1 16 1
1 {} {0.231250517359 0.576164229903 0.363719031857} H2 17 1
1 {} {0.264417795866 0.541557784707 0.169191324301} H3 18 1
1 {} {0.270236785191 0.372216341169 0.356542987165} H4 19 1
1 {} {0.307115047786 0.376171327609 0.263904398436} H5 20 1
1 {} {0.248616952856 0.378068446924 0.245986303516} H6 21 1
1 {} {0.118668009564 0.460297414302 0.190733139354} H7 22 1
1 {} {0.129655504534 0.436362866859 0.302970237931} H8 23 1
1 {} {0.167599417481 0.414319849274 0.217163973931} H9 24 1
1 {} {0.182741842034 0.582755450611 0.121043808947} H10 25 1
1 {} {0.113003119499 0.582627074696 0.311516016126} H11 26 1
1 {} {0.385164237637 0.557542817412 0.283886669501} H12 27 1
1 {} {0.3676768673 0.596413446756 0.434834120009} H13 28 1
1 {} {0.481969384895 0.421043397994 0.426943528661} H14 29 1
1 {} {0.460184636146 0.455570560948 0.277693556855} H15 30 1
1 {} {0.351678656846 0.371259516185 0.457999387333} H16 31 1
1 {} {0.422657947866 0.386181852582 0.537505290555} H17 32 1
1 {} {0.322426744111 0.474723052449 0.572676337085} H18 33 1
1 {} {0.370055823799 0.488633758976 0.627625175809} H19 34 1
1 {} {0.50235545375 0.567866186666 0.334603668745} H20 35 1
1 {} {0.481809596753 0.576166509912 0.436732084071} H21 36 1
6 {} {0.636968380965 0.640462819477 0.472953760517} C4 37 1
14 {} {0.597507929671 0.577080953395 0.426604740532} Si6 38 1
14 {} {0.634449388846 0.727034969033 0.42842286985} Si7 39 1
8 {} {0.594774986821 0.58481132938 0.315528791259} O5 40 1
8 {} {0.616960408876 0.501864479722 0.449421508191} O6 41 1
6 {} {0.544631485201 0.584243546954 0.480223172821} C5 42 1
6 {} {0.586834205783 0.777606748586 0.472992505789} C6 43 1
8 {} {0.630104081337 0.71632881818 0.317755972816} O7 44 1
8 {} {0.682017578483 0.768497699976 0.443960242663} O8 45 1
14 {} {0.627586415172 0.424032667619 0.42153444381} Si8 46 1
7 {} {0.582306863653 0.37188611709 0.44010255266} N4 47 1
14 {} {0.562736271337 0.322409641521 0.351170604336} Si9 48 1
14 {} {0.557409558734 0.368502489902 0.545799549281} Si10 49 1
7 {} {0.592957672361 0.387283978684 0.633262358342} N5 50 1
7 {} {0.597727984008 0.259955715073 0.313964024593} N6 51 1
1 {} {0.632601666562 0.641977580876 0.546143687805} H22 52 1
1 {} {0.670911789622 0.621754732811 0.460699335558} H23 53 1
1 {} {0.607311667819 0.627345513053 0.293764859897} H24 54 1
1 {} {0.540853814514 0.573149067463 0.547789913896} H25 55 1
1 {} {0.523394917932 0.544113608331 0.44664266863} H26 56 1
1 {} {0.526162180751 0.63275539993 0.463785036657} H27 57 1
1 {} {0.586077701082 0.828007893034 0.443631052171} H28 58 1
1 {} {0.588891348992 0.783086214044 0.545954831405} H29 59 1
1 {} {0.554760087814 0.753406789924 0.457825000209} H30 60 1
1 {} {0.638137736256 0.753766998147 0.279866310682} H31 61 1
1 {} {0.682376492889 0.803526624595 0.48858206045} H32 62 1
1 {} {0.639136189788 0.418954026933 0.324876172432} H33 63 1
1 {} {0.666776506368 0.403638467408 0.476437344846} H34 64 1
1 {} {0.520950065891 0.290603557468 0.384100827379} H35 65 1
1 {} {0.554540080192 0.365504765237 0.271663074624} H36 66 1
1 {} {0.520553909152 0.417847068951 0.552784398001} H37 67 1
1 {} {0.540392032766 0.299107106528 0.558009132898} H38 68 1
1 {} {0.599371744714 0.435921260647 0.648206249001} H39 69 1
1 {} {0.61987140947 0.358129472355 0.646377454991} H40 70 1
1 {} {0.622358254905 0.270984303537 0.269702121065} H41 71 1
1 {} {0.607281464515 0.222160132367 0.355159465181} 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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end