iterations/neb0_image09_iter53.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 {} {0.225853815631 0.524889381647 0.344578684426} C1 1 1
14 {} {0.279077379807 0.487597686118 0.302671496518} Si1 2 1
14 {} {0.179952710951 0.533400258176 0.264097321965} Si2 3 1
8 {} {0.292909064192 0.518809982067 0.204420728322} O1 4 1
8 {} {0.314969102334 0.512615757307 0.379494080339} O2 5 1
6 {} {0.279001116385 0.394196926985 0.296999191984} C2 6 1
6 {} {0.14884678155 0.45343572787 0.24630705042} C3 7 1
8 {} {0.204773664371 0.560510698167 0.170852135527} O3 8 1
8 {} {0.144572793751 0.593888509986 0.292272764622} O4 9 1
14 {} {0.36715050395 0.533592130045 0.37813172792} Si3 10 1
7 {} {0.397824697828 0.464680075864 0.410677915976} N1 11 1
14 {} {0.444580455902 0.46329568598 0.342763033493} Si4 12 1
14 {} {0.384012861534 0.417145369944 0.503447321335} Si5 13 1
7 {} {0.357096228839 0.456121326651 0.590531157541} N2 14 1
7 {} {0.439628462175 0.55520093635 0.303510676514} N3 15 1
1 {} {0.215397577621 0.496112348474 0.403602416237} H1 16 1
1 {} {0.235238782669 0.575159989452 0.368635651512} H2 17 1
1 {} {0.268006685301 0.541058819708 0.173997586824} H3 18 1
1 {} {0.27378315386 0.371203795851 0.362822479566} H4 19 1
1 {} {0.310811743346 0.375290762472 0.270348990809} H5 20 1
1 {} {0.252324493303 0.377245240935 0.252078785102} H6 21 1
1 {} {0.122362561126 0.459777359324 0.196484483319} H7 22 1
1 {} {0.133315322667 0.43619844945 0.308778500207} H8 23 1
1 {} {0.171087137109 0.413282079929 0.223090154501} H9 24 1
1 {} {0.185957974231 0.582606453497 0.127103227253} H10 25 1
1 {} {0.116390074436 0.580620551312 0.318626620836} H11 26 1
1 {} {0.380706726695 0.554764268366 0.282627066208} H12 27 1
1 {} {0.372438182257 0.593928768543 0.440020489717} H13 28 1
1 {} {0.482914236806 0.444838967655 0.407847073992} H14 29 1
1 {} {0.45343888234 0.420427245354 0.260243469113} H15 30 1
1 {} {0.352718044338 0.364065821417 0.471093258479} H16 31 1
1 {} {0.425163726608 0.385743077169 0.542226864323} H17 32 1
1 {} {0.325729501975 0.474606599424 0.580902108314} H18 33 1
1 {} {0.372803349432 0.487913058333 0.633783328324} H19 34 1
1 {} {0.474351762212 0.568950282055 0.311235066993} H20 35 1
1 {} {0.409464574152 0.59709109111 0.356798026651} H21 36 1
6 {} {0.652709961473 0.644935023376 0.468249770115} C4 37 1
14 {} {0.610624893582 0.580951045424 0.437231844004} Si6 38 1
14 {} {0.63626070559 0.729857665503 0.421182200195} Si7 39 1
8 {} {0.585835612978 0.590653619557 0.338318524133} O5 40 1
8 {} {0.624880042874 0.503860371305 0.443815114182} O6 41 1
6 {} {0.567101201933 0.583239652621 0.525852110797} C5 42 1
6 {} {0.584618143937 0.776253751363 0.466533032152} C6 43 1
8 {} {0.628089477219 0.718387308892 0.311609162101} O7 44 1
8 {} {0.680401798223 0.78077879156 0.43246859946} O8 45 1
14 {} {0.626445984888 0.423187474057 0.415846635335} Si8 46 1
7 {} {0.579355250845 0.373935940068 0.435161826755} N4 47 1
14 {} {0.559437300944 0.323414890184 0.346117881657} Si9 48 1
14 {} {0.555463437243 0.367873464824 0.542744841348} Si10 49 1
7 {} {0.591641827148 0.386419411969 0.627427533326} N5 50 1
7 {} {0.593818858141 0.260371644246 0.30722811399} N6 51 1
1 {} {0.640871539319 0.646379250749 0.537798394149} H22 52 1
1 {} {0.688941854018 0.639579546985 0.465144860221} H23 53 1
1 {} {0.597375159068 0.624422755786 0.296175338375} H24 54 1
1 {} {0.570065899212 0.600436070963 0.593960230425} H25 55 1
1 {} {0.566183025095 0.525785526975 0.519369550555} H26 56 1
1 {} {0.536099995413 0.6091321419 0.488916844859} H27 57 1
1 {} {0.583013475061 0.827239012285 0.437070639948} H28 58 1
1 {} {0.585696172541 0.783343830434 0.539620094509} H29 59 1
1 {} {0.551887998538 0.753197438619 0.451211233568} H30 60 1
1 {} {0.633983310603 0.754838579664 0.270216036701} H31 61 1
1 {} {0.679868163514 0.809737563208 0.484414267126} H32 62 1
1 {} {0.635610111174 0.417520738622 0.31815706446} H33 63 1
1 {} {0.664878454225 0.400333444386 0.470750967594} H34 64 1
1 {} {0.517459184364 0.290640226084 0.378592626424} H35 65 1
1 {} {0.550855271531 0.366265154629 0.266814827109} H36 66 1
1 {} {0.519413400975 0.418429489375 0.558010618838} H37 67 1
1 {} {0.537160958575 0.298735811335 0.552543946984} H38 68 1
1 {} {0.596060665557 0.435300933548 0.644103961039} H39 69 1
1 {} {0.619183443021 0.358455042475 0.643665726185} H40 70 1
1 {} {0.618461741924 0.271404700831 0.262953592961} H41 71 1
1 {} {0.603269420245 0.221740316057 0.347429102331} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end