iterations/neb0_image03_iter64.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_image03
@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 {} {0.208270884977 0.52811826465 0.313683030655} C1 1 1
14 {} {0.261787831489 0.490312721956 0.271931185274} Si1 2 1
14 {} {0.161449937314 0.536613100375 0.233140836303} Si2 3 1
8 {} {0.273892676909 0.521013607602 0.172436956986} O1 4 1
8 {} {0.302005412356 0.511883270372 0.342187014172} O2 5 1
6 {} {0.259506640462 0.39723471439 0.266451893679} C2 6 1
6 {} {0.129539261168 0.457248695827 0.215268866693} C3 7 1
8 {} {0.185675007008 0.562900281738 0.138818438545} O3 8 1
8 {} {0.126301196793 0.597552987468 0.26191870118} O4 9 1
14 {} {0.353236699062 0.540808404252 0.348912471738} Si3 10 1
7 {} {0.387783722856 0.477511425929 0.390265910018} N1 11 1
14 {} {0.441459243288 0.47505809505 0.346316880324} Si4 12 1
14 {} {0.367592550165 0.423069358059 0.472947602469} Si5 13 1
7 {} {0.338137342051 0.460479804559 0.558309855949} N2 14 1
7 {} {0.46176187845 0.555831638081 0.34904040019} N3 15 1
1 {} {0.196567472103 0.500066525352 0.372543834571} H1 16 1
1 {} {0.216161435043 0.579047964613 0.337275187526} H2 17 1
1 {} {0.248975330084 0.543716773127 0.143346025539} H3 18 1
1 {} {0.254042370039 0.37398277039 0.331986802241} H4 19 1
1 {} {0.291104103057 0.377869355491 0.239555461953} H5 20 1
1 {} {0.232691147927 0.380816174181 0.221301997891} H6 21 1
1 {} {0.103147715004 0.46398789373 0.165046902566} H7 22 1
1 {} {0.113696881896 0.440008485941 0.277412238348} H8 23 1
1 {} {0.15149209739 0.416823554706 0.191865790589} H9 24 1
1 {} {0.166941303278 0.586056521425 0.0961174803009} H10 25 1
1 {} {0.0977759679362 0.584553322873 0.2866878754} H11 26 1
1 {} {0.370038461699 0.561533134363 0.259753483038} H12 27 1
1 {} {0.35185117926 0.599067024533 0.410831607542} H13 28 1
1 {} {0.466455038447 0.4239440574 0.399441659754} H14 29 1
1 {} {0.443251944876 0.455403064889 0.250442863668} H15 30 1
1 {} {0.336266192593 0.373867184666 0.432517277277} H16 31 1
1 {} {0.407129472087 0.388813494353 0.511924330171} H17 32 1
1 {} {0.306654472513 0.476818590799 0.54656632335} H18 33 1
1 {} {0.35384154247 0.491826869325 0.601817364503} H19 34 1
1 {} {0.487176188101 0.568785261307 0.30757064285} H20 35 1
1 {} {0.465404162163 0.578912966231 0.409092191835} H21 36 1
6 {} {0.653735986745 0.638651811711 0.498336368695} C4 37 1
14 {} {0.614046434436 0.574494630258 0.4526348924} Si6 38 1
14 {} {0.650694384939 0.725163253309 0.453170442028} Si7 39 1
8 {} {0.608649180477 0.583048256408 0.343224194613} O5 40 1
8 {} {0.634167299478 0.499887082076 0.475204118215} O6 41 1
6 {} {0.557659603327 0.57981254778 0.504760037591} C5 42 1
6 {} {0.602611190535 0.775114197464 0.49746707604} C6 43 1
8 {} {0.647286452019 0.713239299978 0.342771389775} O7 44 1
8 {} {0.697858726765 0.76743340431 0.469525381525} O8 45 1
14 {} {0.643505029505 0.421594256504 0.44781610079} Si8 46 1
7 {} {0.597905355399 0.369472494969 0.46511195178} N4 47 1
14 {} {0.57808389277 0.320287221585 0.376745269796} Si9 48 1
14 {} {0.573000443659 0.365277713714 0.571514003104} Si10 49 1
7 {} {0.6086191675 0.384713147947 0.657491374034} N5 50 1
7 {} {0.612345290249 0.257152054568 0.337557625005} N6 51 1
1 {} {0.649306590514 0.639934670405 0.571345493645} H22 52 1
1 {} {0.688027995607 0.620745750232 0.485909072395} H23 53 1
1 {} {0.622278762858 0.623966934115 0.319227523624} H24 54 1
1 {} {0.558121358468 0.572158464495 0.57736167513} H25 55 1
1 {} {0.536971213719 0.540377675155 0.474790945788} H26 56 1
1 {} {0.541925135541 0.628279797897 0.490852006845} H27 57 1
1 {} {0.601596333002 0.825615429006 0.468363817406} H28 58 1
1 {} {0.604849606912 0.780729931387 0.570378313525} H29 59 1
1 {} {0.570469882687 0.750902468918 0.482969740711} H30 60 1
1 {} {0.65410445158 0.751042644197 0.304256774182} H31 61 1
1 {} {0.697916620491 0.801962145036 0.514415881341} H32 62 1
1 {} {0.654630393233 0.416260232485 0.350757123222} H33 63 1
1 {} {0.682601464951 0.400935185492 0.502525334374} H34 64 1
1 {} {0.536318863632 0.289066852036 0.410458543467} H35 65 1
1 {} {0.569894423338 0.363672862327 0.297524282378} H36 66 1
1 {} {0.535126076086 0.413593961873 0.579505030973} H37 67 1
1 {} {0.556417143955 0.295273308326 0.583887900647} H38 68 1
1 {} {0.614183248031 0.433617865371 0.673674750516} H39 69 1
1 {} {0.635313863354 0.355624312696 0.672036293223} H40 70 1
1 {} {0.636771117803 0.268237576975 0.293580514794} H41 71 1
1 {} {0.621620288267 0.218425854571 0.377929449497} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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