iterations/neb0_image01_iter19.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 {} {0.202502550454 0.529217644753 0.30562366456} C1 1 1
14 {} {0.256424896131 0.492197059925 0.263840367041} Si1 2 1
14 {} {0.155816073038 0.537652085793 0.224646144521} Si2 3 1
8 {} {0.269003981152 0.525271909122 0.166020757836} O1 4 1
8 {} {0.296462188506 0.512358374417 0.334678103488} O2 5 1
6 {} {0.254476352445 0.399016720667 0.256835989299} C2 6 1
6 {} {0.124259699997 0.457965236332 0.206919047209} C3 7 1
8 {} {0.180322246722 0.56341665568 0.130315681877} O3 8 1
8 {} {0.120495567381 0.598782806609 0.251709537352} O4 9 1
14 {} {0.347913611028 0.541365696509 0.339888513137} Si3 10 1
7 {} {0.382676280087 0.478538963914 0.381571679354} N1 11 1
14 {} {0.437098123162 0.476920342713 0.340720001638} Si4 12 1
14 {} {0.362292669896 0.424304930792 0.464275519603} Si5 13 1
7 {} {0.333126733758 0.462050746962 0.549708327661} N2 14 1
7 {} {0.459097982077 0.556619553327 0.346909440358} N3 15 1
1 {} {0.190889153815 0.500573787986 0.364086080002} H1 16 1
1 {} {0.21037405049 0.580053822198 0.329770466213} H2 17 1
1 {} {0.243516851025 0.545441756686 0.135231480717} H3 18 1
1 {} {0.249317730472 0.375985570214 0.322637640193} H4 19 1
1 {} {0.28618735103 0.379945470229 0.230097139082} H5 20 1
1 {} {0.227694264115 0.38192630781 0.21216203013} H6 21 1
1 {} {0.0977484935145 0.464191620151 0.156863112381} H7 22 1
1 {} {0.108726409137 0.440254042369 0.269116217855} H8 23 1
1 {} {0.146662468332 0.418156390181 0.183315387516} H9 24 1
1 {} {0.161817586689 0.586607682624 0.0872155406093} H10 25 1
1 {} {0.0921000640025 0.586424409306 0.277688813507} H11 26 1
1 {} {0.364305154329 0.561407939271 0.250036768387} H12 27 1
1 {} {0.346767950414 0.600229841532 0.400932576549} H13 28 1
1 {} {0.461079154559 0.424462971279 0.393234521391} H14 29 1
1 {} {0.439188521575 0.459599320923 0.243942882675} H15 30 1
1 {} {0.330806740358 0.375145648551 0.424037390312} H16 31 1
1 {} {0.401751082892 0.390016895436 0.503592847415} H17 32 1
1 {} {0.30150789328 0.478553587543 0.538775013574} H18 33 1
1 {} {0.349094874042 0.492492737687 0.593685908607} H19 34 1
1 {} {0.481931148425 0.571587861803 0.300925036159} H20 35 1
1 {} {0.464959704391 0.578844638737 0.406813681659} H21 36 1
6 {} {0.657676350014 0.636680344654 0.507012256479} C4 37 1
14 {} {0.618193749615 0.572810235268 0.459138272913} Si6 38 1
14 {} {0.655293819445 0.723290579846 0.462108591936} Si7 39 1
8 {} {0.615969403218 0.581055359625 0.349484527695} O5 40 1
8 {} {0.637971847921 0.498098033434 0.483485572069} O6 41 1
6 {} {0.561071873862 0.578918851355 0.508230423827} C5 42 1
6 {} {0.607740308493 0.773770819091 0.506891892824} C6 43 1
8 {} {0.651199501323 0.712479040435 0.351627763361} O7 44 1
8 {} {0.702888299043 0.764759812731 0.477769076637} O8 45 1
14 {} {0.648536960345 0.420218193623 0.455554705722} Si8 46 1
7 {} {0.603177403577 0.368028727686 0.473599178157} N4 47 1
14 {} {0.583608422104 0.318825531218 0.3850996691} Si9 48 1
14 {} {0.578495081111 0.364642546395 0.580115176418} Si10 49 1
7 {} {0.613676703323 0.383426071796 0.667085746733} N5 50 1
7 {} {0.618626229141 0.256110801959 0.347813409535} N6 51 1
1 {} {0.653581571963 0.638198327163 0.580091660885} H22 52 1
1 {} {0.691756861568 0.617947668236 0.494548796842} H23 53 1
1 {} {0.6282209687 0.623445087852 0.327597100613} H24 54 1
1 {} {0.561178659087 0.569008725621 0.580402553513} H25 55 1
1 {} {0.538988337426 0.54198040238 0.476443444871} H26 56 1
1 {} {0.546616751114 0.628865561233 0.497343338904} H27 57 1
1 {} {0.606979955623 0.824194155705 0.477483322402} H28 58 1
1 {} {0.609799076928 0.779282380706 0.579841278019} H29 59 1
1 {} {0.57567584537 0.749616030692 0.491724073201} H30 60 1
1 {} {0.659094459997 0.749947547592 0.313688827252} H31 61 1
1 {} {0.703282268077 0.799739031621 0.522490384498} H32 62 1
1 {} {0.660045048997 0.415122604462 0.358786125904} H33 63 1
1 {} {0.687714919486 0.399772197508 0.510363216752} H34 64 1
1 {} {0.541819780863 0.286823117037 0.417957604136} H35 65 1
1 {} {0.575444595521 0.36163581708 0.305522254589} H36 66 1
1 {} {0.54126608779 0.413998488948 0.586323712129} H37 67 1
1 {} {0.561328380397 0.295184569466 0.591778962926} H38 68 1
1 {} {0.620269627063 0.432023076774 0.681934996739} H39 69 1
1 {} {0.640724067326 0.354372107683 0.68019380026} H40 70 1
1 {} {0.643219239499 0.267162950371 0.303485688672} H41 71 1
1 {} {0.628149801299 0.21828714068 0.388967410116} 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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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