iterations/neb0_image01_iter48.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 {} {0.202691162608 0.529282244526 0.305228641632} C1 1 1
14 {} {0.256428324896 0.491719309523 0.263381898988} Si1 2 1
14 {} {0.15591033247 0.537574190185 0.224538294402} Si2 3 1
8 {} {0.268808007858 0.52409036733 0.165046543397} O1 4 1
8 {} {0.296769703817 0.511791464761 0.333828329112} O2 5 1
6 {} {0.254315417425 0.398535457705 0.257079810401} C2 6 1
6 {} {0.124163216033 0.458073770112 0.206973458113} C3 7 1
8 {} {0.180151374103 0.563024178042 0.129958784353} O3 8 1
8 {} {0.120874368393 0.598506346862 0.252755689609} O4 9 1
14 {} {0.348056940865 0.541445803692 0.339750069346} Si3 10 1
7 {} {0.38292327213 0.478796227733 0.381980946825} N1 11 1
14 {} {0.43734507444 0.476783449635 0.340986331538} Si4 12 1
14 {} {0.362397746624 0.424200620279 0.464388398527} Si5 13 1
7 {} {0.332846386889 0.461643955762 0.549575649227} N2 14 1
7 {} {0.459457631813 0.556346709091 0.347836900361} N3 15 1
1 {} {0.190885167387 0.500900902188 0.363710554937} H1 16 1
1 {} {0.210571078458 0.580214220903 0.329004357119} H2 17 1
1 {} {0.243508511985 0.54549141678 0.134662294962} H3 18 1
1 {} {0.249114859547 0.375419238145 0.322805189437} H4 19 1
1 {} {0.286027024501 0.37945143116 0.230381175342} H5 20 1
1 {} {0.227514580987 0.381829458809 0.212247679941} H6 21 1
1 {} {0.0976907085281 0.464593722747 0.156870769725} H7 22 1
1 {} {0.108487533882 0.440646912565 0.269182120004} H8 23 1
1 {} {0.146328105598 0.417935637058 0.183399532964} H9 24 1
1 {} {0.161609306713 0.586842647888 0.0872532121924} H10 25 1
1 {} {0.0921085342754 0.585760096359 0.278120226869} H11 26 1
1 {} {0.364546311328 0.561714233236 0.250347496836} H12 27 1
1 {} {0.346615528955 0.60003248285 0.400816410681} H13 28 1
1 {} {0.460981622594 0.423861866915 0.3929265759} H14 29 1
1 {} {0.439142219585 0.459512602061 0.244235788961} H15 30 1
1 {} {0.331035737868 0.375194968074 0.423522673894} H16 31 1
1 {} {0.401908591355 0.389859409294 0.503278095042} H17 32 1
1 {} {0.301345994547 0.477953528285 0.538151014265} H18 33 1
1 {} {0.34874743619 0.492681762043 0.593436059301} H19 34 1
1 {} {0.482283133548 0.571464328005 0.300812753499} H20 35 1
1 {} {0.465402034714 0.578738485374 0.406741292025} H21 36 1
6 {} {0.657713697452 0.637247606471 0.507041528845} C4 37 1
14 {} {0.618261976882 0.573005621372 0.459797288679} Si6 38 1
14 {} {0.655417193497 0.723703064844 0.461775560752} Si7 39 1
8 {} {0.616105224532 0.581021899956 0.349924620369} O5 40 1
8 {} {0.638530701551 0.49848762858 0.484266018858} O6 41 1
6 {} {0.560985922884 0.578798257061 0.508803289593} C5 42 1
6 {} {0.607654601453 0.774074011379 0.506479569122} C6 43 1
8 {} {0.652366425188 0.712235198027 0.351252565051} O7 44 1
8 {} {0.702657269028 0.766020709817 0.477423750865} O8 45 1
14 {} {0.648683962339 0.420434074573 0.456205576307} Si8 46 1
7 {} {0.603179949194 0.368384343375 0.473843661378} N4 47 1
14 {} {0.583496241495 0.319264514107 0.385295520315} Si9 48 1
14 {} {0.578500549043 0.364264803076 0.580050010773} Si10 49 1
7 {} {0.613478267572 0.383221959144 0.667452364301} N5 50 1
7 {} {0.618328298451 0.256554910586 0.347373952132} N6 51 1
1 {} {0.653824043489 0.638643257139 0.580173102164} H22 52 1
1 {} {0.691825584136 0.618856528924 0.494088472227} H23 53 1
1 {} {0.628237679963 0.623176821791 0.327685414723} H24 54 1
1 {} {0.560687550589 0.569318686893 0.581041289846} H25 55 1
1 {} {0.5389374954 0.541706462824 0.477251323054} H26 56 1
1 {} {0.546335498059 0.628539905415 0.497466403515} H27 57 1
1 {} {0.606847844007 0.824616734297 0.47737752952} H28 58 1
1 {} {0.609928000607 0.779561090147 0.579501499414} H29 59 1
1 {} {0.575433878919 0.750028744731 0.491974256963} H30 60 1
1 {} {0.659535010634 0.750009179551 0.313370037921} H31 61 1
1 {} {0.703100245724 0.800203487793 0.522905562704} H32 62 1
1 {} {0.660123697097 0.415353739175 0.359343201341} H33 63 1
1 {} {0.687868378698 0.399689182868 0.511006539562} H34 64 1
1 {} {0.541684985937 0.287541428474 0.417989304096} H35 65 1
1 {} {0.575381696049 0.361960524468 0.305449823375} H36 66 1
1 {} {0.540889820577 0.412982479953 0.586630330752} H37 67 1
1 {} {0.561726101301 0.294469849285 0.591493092738} H38 68 1
1 {} {0.620014979153 0.432266847809 0.681389424325} H39 69 1
1 {} {0.640641481643 0.354617650707 0.680497877614} H40 70 1
1 {} {0.642644808916 0.267206854076 0.302865135463} H41 71 1
1 {} {0.627655818799 0.217921598275 0.388108277908} 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}}}
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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