iterations/neb0_image06_iter16.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 {} {0.215546265006 0.526799545668 0.326743184664} C1 1 1
14 {} {0.269486810555 0.489821884985 0.284999801156} Si1 2 1
14 {} {0.168855775008 0.535236881571 0.245747812852} Si2 3 1
8 {} {0.282058296722 0.522837717495 0.187135413168} O1 4 1
8 {} {0.309482209256 0.510171885837 0.355856089686} O2 5 1
6 {} {0.267532107355 0.396638056478 0.277961552762} C2 6 1
6 {} {0.137299009447 0.455547905231 0.228020505952} C3 7 1
8 {} {0.193374376664 0.561196542707 0.151556539085} O3 8 1
8 {} {0.133508881662 0.596302182587 0.272755938425} O4 9 1
14 {} {0.360962342679 0.539046015942 0.361022377911} Si3 10 1
7 {} {0.395499120093 0.476019432509 0.402814246522} N1 11 1
14 {} {0.449385516136 0.473977459099 0.360720852888} Si4 12 1
14 {} {0.375244576024 0.421926863237 0.48568707091} Si5 13 1
7 {} {0.346145952272 0.459685439992 0.570927648273} N2 14 1
7 {} {0.46983572542 0.554610032925 0.364588595616} N3 15 1
1 {} {0.203945017676 0.498183996987 0.385220912522} H1 16 1
1 {} {0.223404861875 0.577624481681 0.350921300019} H2 17 1
1 {} {0.256556220897 0.543019831771 0.156390074715} H3 18 1
1 {} {0.262367512282 0.37362716982 0.343773846502} H4 19 1
1 {} {0.299241957295 0.377573838605 0.251208229924} H5 20 1
1 {} {0.240749668854 0.37953363793 0.233282854645} H6 21 1
1 {} {0.110786299882 0.461773585593 0.177969904098} H7 22 1
1 {} {0.121773489262 0.437829911042 0.290233842613} H8 23 1
1 {} {0.15971792227 0.415755724823 0.204421170336} H9 24 1
1 {} {0.174854164833 0.584212583032 0.108315858377} H10 25 1
1 {} {0.105115427883 0.584026259487 0.298819959584} H11 26 1
1 {} {0.377312282166 0.558992720758 0.271218897953} H12 27 1
1 {} {0.359824496691 0.597827004484 0.422070399628} H13 28 1
1 {} {0.474140204182 0.422583517016 0.414140270636} H14 29 1
1 {} {0.452238975506 0.456828741755 0.264547659908} H15 30 1
1 {} {0.34385095731 0.372767964716 0.445195109018} H16 31 1
1 {} {0.414780463082 0.387660756638 0.524667857913} H17 32 1
1 {} {0.314557299203 0.47619147697 0.559894077808} H18 33 1
1 {} {0.362158999209 0.490100581376 0.614832702629} H19 34 1
1 {} {0.494583564394 0.568948471282 0.322028154938} H20 35 1
1 {} {0.475612541573 0.576617905017 0.424591772852} H21 36 1
6 {} {0.644834538466 0.639120405058 0.485836966501} C4 37 1
14 {} {0.60570943517 0.575385245472 0.438436767757} Si6 38 1
14 {} {0.642302869203 0.725663299856 0.441004914798} Si7 39 1
8 {} {0.602605466952 0.583550845398 0.328610015526} O5 40 1
8 {} {0.624933127769 0.500445021862 0.462233369063} O6 41 1
6 {} {0.549540717623 0.581968881372 0.489451616565} C5 42 1
6 {} {0.594709662015 0.776141302445 0.485746719305} C6 43 1
8 {} {0.638070891696 0.71484997708 0.330504014674} O7 44 1
8 {} {0.689848245905 0.767064718374 0.456733724785} O8 45 1
14 {} {0.635459968387 0.422518752431 0.434392459046} Si8 46 1
7 {} {0.590160948132 0.370375139947 0.452542699364} N4 47 1
14 {} {0.57066392776 0.32104439556 0.364006449575} Si9 48 1
14 {} {0.565338357754 0.367085794329 0.55878308452} Si10 49 1
7 {} {0.600711403435 0.385825353053 0.645651702919} N5 50 1
7 {} {0.605580311252 0.258402419957 0.326559543027} N6 51 1
1 {} {0.640512033011 0.640549743855 0.558875693895} H22 52 1
1 {} {0.678831602964 0.620356171924 0.473448478133} H23 53 1
1 {} {0.615144308372 0.625769265252 0.306571364331} H24 54 1
1 {} {0.548747621538 0.571727925537 0.561167030112} H25 55 1
1 {} {0.528852998448 0.543689108505 0.45776308307} H26 56 1
1 {} {0.534064295927 0.631009960446 0.476712535192} H27 57 1
1 {} {0.593936877931 0.826572572003 0.456352373366} H28 58 1
1 {} {0.596755466457 0.781660528605 0.55870524702} H29 59 1
1 {} {0.562627189127 0.752010165019 0.47058602132} H30 60 1
1 {} {0.646016704189 0.752311104116 0.292585440502} H31 61 1
1 {} {0.690245514055 0.802103243673 0.501334443573} H32 62 1
1 {} {0.646998562237 0.41755431602 0.337605041914} H33 63 1
1 {} {0.67465755838 0.402273316679 0.489194101808} H34 64 1
1 {} {0.528845294263 0.289232015922 0.396882529643} H35 65 1
1 {} {0.562418748077 0.364037335633 0.284521227703} H36 66 1
1 {} {0.528245560861 0.416526649754 0.565542606849} H37 67 1
1 {} {0.548256339269 0.297591654278 0.570817618259} H38 68 1
1 {} {0.60722729759 0.434402480561 0.660968836687} H39 69 1
1 {} {0.62771724642 0.356728008356 0.659143184583} H40 70 1
1 {} {0.630201504066 0.26956744251 0.282401768443} H41 71 1
1 {} {0.615115982838 0.22069039271 0.367852949033} 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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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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