iterations/neb0_image06_iter75.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 {} {0.214911108684 0.526814393752 0.326311388564} C1 1 1
14 {} {0.267861702611 0.489200068479 0.283606475233} Si1 2 1
14 {} {0.168250671639 0.535565890412 0.24504852887} Si2 3 1
8 {} {0.281727082722 0.524664067999 0.187963117684} O1 4 1
8 {} {0.30707623033 0.508258322295 0.355233600063} O2 5 1
6 {} {0.266741193768 0.396713005794 0.276448858659} C2 6 1
6 {} {0.136392165821 0.455737824657 0.227157170412} C3 7 1
8 {} {0.192520829194 0.560758638566 0.149933978502} O3 8 1
8 {} {0.13252038448 0.596711395286 0.270841775834} O4 9 1
14 {} {0.360028028447 0.538370106079 0.361190435632} Si3 10 1
7 {} {0.394887933317 0.475846807945 0.404575343769} N1 11 1
14 {} {0.450835519806 0.47176018283 0.367214067735} Si4 12 1
14 {} {0.37434377349 0.422196387664 0.487225373379} Si5 13 1
7 {} {0.34540760761 0.461401906422 0.569268675177} N2 14 1
7 {} {0.482167438805 0.552828228686 0.37334740241} N3 15 1
1 {} {0.20295385837 0.49811154854 0.384468815814} H1 16 1
1 {} {0.22246095968 0.577945656736 0.350447365401} H2 17 1
1 {} {0.25581133109 0.54311979087 0.155846178436} H3 18 1
1 {} {0.261772893212 0.374334131816 0.342362317253} H4 19 1
1 {} {0.298544539204 0.378275204338 0.24997421596} H5 20 1
1 {} {0.240247223327 0.379641559223 0.232335852079} H6 21 1
1 {} {0.109873626851 0.461564134661 0.176654385083} H7 22 1
1 {} {0.121038303332 0.437511596526 0.289579862678} H8 23 1
1 {} {0.159514350535 0.416491801564 0.203477540571} H9 24 1
1 {} {0.174436137372 0.584118501753 0.107238365971} H10 25 1
1 {} {0.104661062677 0.585409767079 0.297031484582} H11 26 1
1 {} {0.37557659882 0.559358448147 0.26895748884} H12 27 1
1 {} {0.35927017652 0.597593856202 0.420420022153} H13 28 1
1 {} {0.475655596451 0.415382954579 0.420735117655} H14 29 1
1 {} {0.452910502083 0.466885232415 0.27066593473} H15 30 1
1 {} {0.343402240798 0.373391104623 0.44241921565} H16 31 1
1 {} {0.414655097111 0.388164722139 0.521935871016} H17 32 1
1 {} {0.313408197974 0.475636093928 0.5576099632} H18 33 1
1 {} {0.362937244959 0.489239271153 0.61299498716} H19 34 1
1 {} {0.500674110194 0.575367088361 0.320417759153} H20 35 1
1 {} {0.488608957655 0.575487411912 0.444564824613} H21 36 1
6 {} {0.641259098097 0.641833626628 0.487058142892} C4 37 1
14 {} {0.604050009227 0.574052114378 0.436086850559} Si6 38 1
14 {} {0.64141868896 0.726944357709 0.441280901356} Si7 39 1
8 {} {0.605378004759 0.581438577695 0.323242528353} O5 40 1
8 {} {0.624046408963 0.498794645865 0.461943145082} O6 41 1
6 {} {0.544461652443 0.58144170072 0.479309133474} C5 42 1
6 {} {0.595727631311 0.775807152367 0.487442680651} C6 43 1
8 {} {0.638345124637 0.714242199878 0.332520643351} O7 44 1
8 {} {0.689437414689 0.764045349415 0.457886632238} O8 45 1
14 {} {0.63589678133 0.420497794655 0.436385228981} Si8 46 1
7 {} {0.590157441563 0.369424754627 0.450889422988} N4 47 1
14 {} {0.573154009023 0.321422000113 0.367570214061} Si9 48 1
14 {} {0.565927328915 0.368695128049 0.560536156769} Si10 49 1
7 {} {0.601439423141 0.386108487894 0.64661357196} N5 50 1
7 {} {0.605904609486 0.258735199187 0.328189079897} N6 51 1
1 {} {0.640134710791 0.640670672047 0.56118857327} H22 52 1
1 {} {0.673298784683 0.615331495028 0.47042246381} H23 53 1
1 {} {0.617390092176 0.627970635175 0.306771349218} H24 54 1
1 {} {0.542704203522 0.565140532871 0.551473312677} H25 55 1
1 {} {0.521077372769 0.548199790164 0.446636560251} H26 56 1
1 {} {0.531366848927 0.636799047975 0.472987728067} H27 57 1
1 {} {0.59520729463 0.825557524234 0.457393649001} H28 58 1
1 {} {0.597388064407 0.781190496628 0.56038690271} H29 59 1
1 {} {0.56439899351 0.750640986095 0.471362469941} H30 60 1
1 {} {0.646507372541 0.752285671022 0.29561274137} H31 61 1
1 {} {0.690978272818 0.801428280066 0.501959113335} H32 62 1
1 {} {0.647967073381 0.417857809074 0.338079751266} H33 63 1
1 {} {0.675059503375 0.401768198212 0.489505782024} H34 64 1
1 {} {0.52964692457 0.289834265543 0.39811313205} H35 65 1
1 {} {0.562781952322 0.364371784627 0.284835704989} H36 66 1
1 {} {0.529135561375 0.416213732411 0.564632147215} H37 67 1
1 {} {0.549179727505 0.297629885719 0.571354044151} H38 68 1
1 {} {0.607755209646 0.43366663086 0.661374654443} H39 69 1
1 {} {0.627992496797 0.356401952296 0.659300155913} H40 70 1
1 {} {0.631159304035 0.26982344191 0.283801777414} H41 71 1
1 {} {0.615859740293 0.221179870985 0.370158197671} 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
Key int 0
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@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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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