iterations/neb0_image09_iter30.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 {} {0.224159511042 0.525217387381 0.340738193398} C1 1 1
14 {} {0.277889905321 0.488166394199 0.298795941361} Si1 2 1
14 {} {0.177554988163 0.533708509231 0.259897811807} Si2 3 1
8 {} {0.290673720911 0.520973247778 0.200908809972} O1 4 1
8 {} {0.316946707866 0.509398545729 0.370656443346} O2 5 1
6 {} {0.276242730312 0.395003422835 0.292159212781} C2 6 1
6 {} {0.146039787204 0.45397386563 0.242065515626} C3 7 1
8 {} {0.202042253141 0.559920946546 0.165706443943} O3 8 1
8 {} {0.142118723797 0.594664945248 0.287001194475} O4 9 1
14 {} {0.368522575596 0.537439146928 0.374257331696} Si3 10 1
7 {} {0.402090094919 0.472336721084 0.414297433597} N1 11 1
14 {} {0.454688819596 0.471671348356 0.365468659792} Si4 12 1
14 {} {0.383160384876 0.419034485683 0.500434553198} Si5 13 1
7 {} {0.354486807153 0.45799909759 0.586311524097} N2 14 1
7 {} {0.467430706993 0.555455900804 0.360724225159} N3 15 1
1 {} {0.212650181649 0.496606021421 0.399276241891} H1 16 1
1 {} {0.232140878798 0.57601315328 0.364903796279} H2 17 1
1 {} {0.265233673926 0.541418947858 0.170365365021} H3 18 1
1 {} {0.271047528657 0.371963739705 0.35794787232} H4 19 1
1 {} {0.307941141517 0.375942801253 0.265366256777} H5 20 1
1 {} {0.24947197764 0.377987687461 0.247405303259} H6 21 1
1 {} {0.119500076771 0.460196343573 0.192047580242} H7 22 1
1 {} {0.130479954344 0.436321479591 0.304284793835} H8 23 1
1 {} {0.168384945775 0.414071862887 0.218511178652} H9 24 1
1 {} {0.183474160445 0.58271086239 0.122429151551} H10 25 1
1 {} {0.113814688973 0.582180267037 0.313088836137} H11 26 1
1 {} {0.384786608567 0.556907614062 0.284115714393} H12 27 1
1 {} {0.368764742631 0.596423874129 0.436452656744} H13 28 1
1 {} {0.482060172493 0.426586861854 0.423043595453} H14 29 1
1 {} {0.458920872411 0.446112326557 0.270745641059} H15 30 1
1 {} {0.351786121037 0.369371491157 0.460318865503} H16 31 1
1 {} {0.423469038757 0.385862585841 0.538835895949} H17 32 1
1 {} {0.322963022709 0.474690728232 0.574273159182} H18 33 1
1 {} {0.370833677929 0.488742470567 0.629496911176} H19 34 1
1 {} {0.49627160377 0.565857481419 0.325813303431} H20 35 1
1 {} {0.463211839802 0.579565889709 0.420579583426} H21 36 1
6 {} {0.64180369604 0.642952384706 0.472024672297} C4 37 1
14 {} {0.601416302646 0.579219123985 0.430555758602} Si6 38 1
14 {} {0.634582359651 0.728656932371 0.426254755982} Si7 39 1
8 {} {0.592910826686 0.586435811876 0.321344870825} O5 40 1
8 {} {0.618602939877 0.50174205376 0.447685304047} O6 41 1
6 {} {0.547130465298 0.583490798892 0.489632208548} C5 42 1
6 {} {0.586098629057 0.777407849038 0.471611748769} C6 43 1
8 {} {0.62952321951 0.716497377213 0.316176415382} O7 44 1
8 {} {0.681811815079 0.770653593813 0.441713554759} O8 45 1
14 {} {0.627231480399 0.423407011034 0.420229113145} Si8 46 1
7 {} {0.581389307935 0.371957034741 0.438729709932} N4 47 1
14 {} {0.561907818314 0.322569825035 0.349966287149} Si9 48 1
14 {} {0.557016680794 0.368355021445 0.545465588902} Si10 49 1
7 {} {0.592713733621 0.387051366959 0.631909537059} N5 50 1
7 {} {0.596876944688 0.259944345474 0.312389037585} N6 51 1
1 {} {0.633227845981 0.642155691118 0.543690440944} H22 52 1
1 {} {0.676428020128 0.625208654415 0.460990459519} H23 53 1
1 {} {0.604932779801 0.626390867135 0.293316566076} H24 54 1
1 {} {0.548268794982 0.580906296238 0.564009446204} H25 55 1
1 {} {0.533007669416 0.53750659241 0.458408482271} H26 56 1
1 {} {0.528661829003 0.628589429552 0.468967586734} H27 57 1
1 {} {0.585367085735 0.827822124253 0.442190931027} H28 58 1
1 {} {0.588128868341 0.78320520786 0.544479519509} H29 59 1
1 {} {0.553927069531 0.753557624787 0.456417915472} H30 60 1
1 {} {0.637185875439 0.75379037486 0.278003005342} H31 61 1
1 {} {0.681665569341 0.80459020827 0.487580357821} H32 62 1
1 {} {0.638343403201 0.418850486556 0.323139278516} H33 63 1
1 {} {0.66634948725 0.403346701325 0.475352408038} H34 64 1
1 {} {0.520194553928 0.290641336068 0.382828590558} H35 65 1
1 {} {0.553715644818 0.365682822974 0.270602676185} H36 66 1
1 {} {0.520354309528 0.417997507728 0.554222899902} H37 67 1
1 {} {0.539596008852 0.298987200337 0.556712550461} H38 68 1
1 {} {0.598568844247 0.435901663764 0.647167354892} H39 69 1
1 {} {0.619588124581 0.358215385852 0.645760302028} H40 70 1
1 {} {0.621502685259 0.271058708661 0.268145306603} H41 71 1
1 {} {0.606392547905 0.222059127827 0.353408470256} 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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@end
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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 {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end