iterations/neb0_image01_iter58.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_image01
@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 {} {0.202739657673 0.529220758299 0.304992346049} C1 1 1
14 {} {0.256538678239 0.491630151219 0.263315632035} Si1 2 1
14 {} {0.155905483735 0.537473639672 0.224493249268} Si2 3 1
8 {} {0.268751090668 0.523637897577 0.164729536557} O1 4 1
8 {} {0.296845882942 0.511776796319 0.333400702653} O2 5 1
6 {} {0.254250524018 0.398446483486 0.257073695769} C2 6 1
6 {} {0.124097960063 0.458092417782 0.207031236089} C3 7 1
8 {} {0.180070509946 0.563174191151 0.129705967201} O3 8 1
8 {} {0.120745113801 0.598480708578 0.253206433874} O4 9 1
14 {} {0.348085140174 0.541160741343 0.339860414259} Si3 10 1
7 {} {0.382952699196 0.478914523815 0.382018365495} N1 11 1
14 {} {0.437314031815 0.476778330383 0.341076366961} Si4 12 1
14 {} {0.362438829076 0.424378504572 0.464077306063} Si5 13 1
7 {} {0.33293397327 0.461537250601 0.549641748544} N2 14 1
7 {} {0.459755980867 0.556068737317 0.347241329673} N3 15 1
1 {} {0.190988192608 0.501069194746 0.363753339396} H1 16 1
1 {} {0.210658128545 0.580150029831 0.328727736228} H2 17 1
1 {} {0.243561198157 0.545207938972 0.134765777205} H3 18 1
1 {} {0.248992463495 0.375337606472 0.322835663601} H4 19 1
1 {} {0.285937969226 0.379184169314 0.230365335928} H5 20 1
1 {} {0.227448404493 0.38156838951 0.212245650775} H6 21 1
1 {} {0.0976929947194 0.464727150318 0.156919433275} H7 22 1
1 {} {0.108388805643 0.440738493706 0.269185932013} H8 23 1
1 {} {0.146176699216 0.417896915094 0.183468687536} H9 24 1
1 {} {0.161538968911 0.586897987662 0.0872763204082} H10 25 1
1 {} {0.0923161275235 0.585622605192 0.278050101865} H11 26 1
1 {} {0.364701861302 0.561791402094 0.250351284566} H12 27 1
1 {} {0.34648562714 0.600054318806 0.40088995412} H13 28 1
1 {} {0.461024768704 0.423689222291 0.392946063783} H14 29 1
1 {} {0.439161588882 0.459624915594 0.244374020307} H15 30 1
1 {} {0.331075227107 0.375115764891 0.423324770945} H16 31 1
1 {} {0.401946016788 0.389812589867 0.503373237918} H17 32 1
1 {} {0.301241147288 0.477721097849 0.537908147301} H18 33 1
1 {} {0.348540694909 0.492654220095 0.593221537186} H19 34 1
1 {} {0.482261542443 0.571301928493 0.301207928851} H20 35 1
1 {} {0.465602709262 0.578741642477 0.407064459901} H21 36 1
6 {} {0.657742231033 0.637419506985 0.507124716125} C4 37 1
14 {} {0.618308676789 0.573053422725 0.459971572163} Si6 38 1
14 {} {0.655359757595 0.723915176862 0.461720182074} Si7 39 1
8 {} {0.615984768574 0.580915721704 0.35032358052} O5 40 1
8 {} {0.638559165339 0.498621495606 0.484533288869} O6 41 1
6 {} {0.561016732583 0.578771229366 0.508925622482} C5 42 1
6 {} {0.607620751113 0.774209932782 0.506188399097} C6 43 1
8 {} {0.652472871744 0.712243433268 0.351286419674} O7 44 1
8 {} {0.702653740208 0.766337546708 0.47734602852} O8 45 1
14 {} {0.648698285014 0.420616305465 0.456361987675} Si8 46 1
7 {} {0.603231844753 0.368484959804 0.473784730241} N4 47 1
14 {} {0.583547847836 0.319436597302 0.385001913231} Si9 48 1
14 {} {0.578414765258 0.364039856502 0.580188616412} Si10 49 1
7 {} {0.613410968986 0.383439300324 0.667527336786} N5 50 1
7 {} {0.618158364585 0.256529448162 0.347612681021} N6 51 1
1 {} {0.653937856946 0.638950332157 0.580268689867} H22 52 1
1 {} {0.691826284865 0.618984925694 0.493973058189} H23 53 1
1 {} {0.62832760542 0.623092810907 0.327886204811} H24 54 1
1 {} {0.560715590449 0.569382133158 0.581227334603} H25 55 1
1 {} {0.539026068351 0.541529443073 0.477417998706} H26 56 1
1 {} {0.546319174104 0.628507889081 0.497359020533} H27 57 1
1 {} {0.606762896632 0.824742090309 0.477283890318} H28 58 1
1 {} {0.610043342351 0.779608841043 0.579097555292} H29 59 1
1 {} {0.575430320708 0.750187476589 0.491926996412} H30 60 1
1 {} {0.659731371602 0.749999661374 0.313264534657} H31 61 1
1 {} {0.703020129613 0.800503455489 0.523332309235} H32 62 1
1 {} {0.660204013873 0.415483884325 0.359611358772} H33 63 1
1 {} {0.687842081377 0.399681627941 0.511200109218} H34 64 1
1 {} {0.541586563021 0.287810866158 0.418173739989} H35 65 1
1 {} {0.57538268993 0.362198304393 0.305588521053} H36 66 1
1 {} {0.540768338063 0.412556131566 0.586743608592} H37 67 1
1 {} {0.561925862509 0.294237954232 0.591441610346} H38 68 1
1 {} {0.619913342599 0.432177201377 0.681273256485} H39 69 1
1 {} {0.640636722993 0.354680365654 0.680632905217} H40 70 1
1 {} {0.642516478725 0.267248434903 0.302496968558} H41 71 1
1 {} {0.627413672424 0.218026652375 0.387591803203} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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