iterations/neb0_image05_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_image05
@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 {} {0.214378808694 0.527011505274 0.32369547996} C1 1 1
14 {} {0.267881829468 0.489342427873 0.282450690598} Si1 2 1
14 {} {0.167637157282 0.535312208499 0.243436743687} Si2 3 1
8 {} {0.280616701646 0.520124186324 0.183364109877} O1 4 1
8 {} {0.306758124584 0.511988677235 0.354771349079} O2 5 1
6 {} {0.266184272438 0.396211663664 0.27671407941} C2 6 1
6 {} {0.136197723243 0.455513929615 0.2257180176} C3 7 1
8 {} {0.191692817242 0.562141982463 0.149407894012} O3 8 1
8 {} {0.132108780224 0.595524457402 0.2726991777} O4 9 1
14 {} {0.358251654743 0.539257020099 0.358373425969} Si3 10 1
7 {} {0.391983711939 0.474280321178 0.39727734998} N1 11 1
14 {} {0.443956431717 0.472642223683 0.347442954034} Si4 12 1
14 {} {0.373324562938 0.421250453926 0.483056404006} Si5 13 1
7 {} {0.344660857606 0.459651009204 0.56864612645} N2 14 1
7 {} {0.457349597335 0.556210733399 0.338351694672} N3 15 1
1 {} {0.202919212251 0.498865531471 0.382632743874} H1 16 1
1 {} {0.222606020973 0.577796837359 0.347379871364} H2 17 1
1 {} {0.255847616284 0.542674748371 0.153555845063} H3 18 1
1 {} {0.260696136822 0.372843390894 0.342198158449} H4 19 1
1 {} {0.297774675286 0.376861410348 0.249758798923} H5 20 1
1 {} {0.239396770758 0.379710841267 0.231539531963} H6 21 1
1 {} {0.109679188926 0.462123746083 0.175783922449} H7 22 1
1 {} {0.120528278517 0.438410548119 0.288100006325} H8 23 1
1 {} {0.158117566735 0.415041801889 0.202373260082} H9 24 1
1 {} {0.172753571316 0.585052039236 0.106451370306} H10 25 1
1 {} {0.103778357026 0.581993461014 0.298307833327} H11 26 1
1 {} {0.374358806889 0.559348763342 0.268706476297} H12 27 1
1 {} {0.358716485203 0.597554508005 0.421061687011} H13 28 1
1 {} {0.473436118896 0.430488133791 0.404906010947} H14 29 1
1 {} {0.446432304925 0.443843196057 0.255191526817} H15 30 1
1 {} {0.341884855943 0.371034159329 0.445331634777} H16 31 1
1 {} {0.413326269071 0.387991402351 0.522209616341} H17 32 1
1 {} {0.31314446433 0.476080666999 0.557875731645} H18 33 1
1 {} {0.360379085807 0.490585875225 0.612531859126} H19 34 1
1 {} {0.487936905316 0.565833640794 0.31247340291} H20 35 1
1 {} {0.452975389662 0.583255277046 0.394906267762} H21 36 1
6 {} {0.652074200648 0.640902408053 0.488120598116} C4 37 1
14 {} {0.611510581408 0.576644494853 0.447576971914} Si6 38 1
14 {} {0.645265349505 0.727096124346 0.44229812364} Si7 39 1
8 {} {0.599837639268 0.585584374118 0.339806204759} O5 40 1
8 {} {0.63050041733 0.500844102437 0.465298592442} O6 41 1
6 {} {0.558134448127 0.581432389073 0.509464647461} C5 42 1
6 {} {0.596575570629 0.775900920748 0.487365621208} C6 43 1
8 {} {0.639878160749 0.715248097597 0.332126777982} O7 44 1
8 {} {0.691893742054 0.771153306026 0.456143358505} O8 45 1
14 {} {0.637680995429 0.422230646938 0.436896670506} Si8 46 1
7 {} {0.591589796889 0.371291195746 0.4550222912} N4 47 1
14 {} {0.571593611357 0.321198016702 0.365877882105} Si9 48 1
14 {} {0.566808307929 0.366541401068 0.560451539341} Si10 49 1
7 {} {0.602061538274 0.385415832118 0.647380864325} N5 50 1
7 {} {0.60614221865 0.258129258331 0.327272826584} N6 51 1
1 {} {0.646410121221 0.642355423097 0.560791499131} H22 52 1
1 {} {0.687209709893 0.626275975595 0.477644103276} H23 53 1
1 {} {0.613864679737 0.62429849564 0.311173095626} H24 54 1
1 {} {0.561142667949 0.580679431536 0.582278137659} H25 55 1
1 {} {0.540769343482 0.535678758106 0.487383609641} H26 56 1
1 {} {0.538337854202 0.624836984623 0.489471077155} H27 57 1
1 {} {0.59544670799 0.826394041588 0.458037967473} H28 58 1
1 {} {0.598427441775 0.78198152293 0.560216541225} H29 59 1
1 {} {0.564369909978 0.751943218942 0.472421817625} H30 60 1
1 {} {0.647320604166 0.752044331206 0.29271466009} H31 61 1
1 {} {0.692196438631 0.803865628676 0.50321675274} H32 62 1
1 {} {0.648374761226 0.417215652236 0.340099971337} H33 63 1
1 {} {0.676728017713 0.400885640585 0.491684084061} H34 64 1
1 {} {0.5299898956 0.289460787428 0.399613830968} H35 65 1
1 {} {0.563566928582 0.364502056197 0.286261574013} H36 66 1
1 {} {0.529323419413 0.414953837436 0.568993303176} H37 67 1
1 {} {0.54990665423 0.296826026067 0.57233530988} H38 68 1
1 {} {0.60806983762 0.434819364184 0.663581133629} H39 69 1
1 {} {0.629388587938 0.356483031664 0.661549654294} H40 70 1
1 {} {0.630475678095 0.268951284226 0.283426259461} H41 71 1
1 {} {0.615140826913 0.219386039644 0.36712975761} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end