iterations/neb0_image02_iter26.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_image02
@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 {} {0.205099805884 0.528756797224 0.309819784971} C1 1 1
14 {} {0.259027315962 0.491720429432 0.26807274494} Si1 2 1
14 {} {0.158372292626 0.537200178915 0.228877390167} Si2 3 1
8 {} {0.271610645608 0.524736610167 0.170190725461} O1 4 1
8 {} {0.299013131434 0.511961043636 0.338928819086} O2 5 1
6 {} {0.257041081417 0.398545279265 0.261085527967} C2 6 1
6 {} {0.126836135631 0.457477409385 0.211115092777} C3 7 1
8 {} {0.182834855818 0.562926843398 0.134517531666} O3 8 1
8 {} {0.123056553197 0.598356796813 0.255898836869} O4 9 1
14 {} {0.350524702214 0.540940033019 0.344143766683} Si3 10 1
7 {} {0.38526422097 0.4780502716 0.385792552406} N1 11 1
14 {} {0.439653929838 0.476417608487 0.344762256393} Si4 12 1
14 {} {0.364902105773 0.423852977398 0.468558844339} Si5 13 1
7 {} {0.335696807607 0.461553058423 0.553956749749} N2 14 1
7 {} {0.461629385318 0.556107979493 0.350900246706} N3 15 1
1 {} {0.19348407091 0.50013126048 0.3682856664} H1 16 1
1 {} {0.212960579457 0.579600674079 0.333940923962} H2 17 1
1 {} {0.246128602629 0.544942721165 0.139423712938} H3 18 1
1 {} {0.251882189632 0.375490207635 0.326879974546} H4 19 1
1 {} {0.288765612254 0.379507853576 0.234318458519} H5 20 1
1 {} {0.230276140474 0.38150048879 0.216344430014} H6 21 1
1 {} {0.100340884805 0.46371173231 0.161033924232} H7 22 1
1 {} {0.111285715138 0.439749924873 0.273287771367} H8 23 1
1 {} {0.149248087837 0.41767474471 0.187501439701} H9 24 1
1 {} {0.164351701904 0.586149402577 0.0913831608866} H10 25 1
1 {} {0.0946663149611 0.58594568581 0.281928137017} H11 26 1
1 {} {0.366909950177 0.560971339193 0.254252398545} H12 27 1
1 {} {0.349363569139 0.599817290216 0.40520343653} H13 28 1
1 {} {0.463662793903 0.423974781406 0.397359525692} H14 29 1
1 {} {0.441763453184 0.459033990214 0.247960417963} H15 30 1
1 {} {0.333442974467 0.374700297444 0.428234845923} H16 31 1
1 {} {0.404367942516 0.389550446679 0.507787643451} H17 32 1
1 {} {0.304094863519 0.478043127097 0.542896586994} H18 33 1
1 {} {0.351674121899 0.492056953896 0.59789956646} H19 34 1
1 {} {0.484551092794 0.571056203522 0.304974189059} H20 35 1
1 {} {0.467380144295 0.578349786775 0.410784711938} H21 36 1
6 {} {0.655128312222 0.63714103502 0.502785308553} C4 37 1
14 {} {0.615626804271 0.573310217031 0.455008364259} Si6 38 1
14 {} {0.65271679919 0.723801355539 0.457972607422} Si7 39 1
8 {} {0.613196617474 0.58160425513 0.345381560096} O5 40 1
8 {} {0.635396940225 0.498555378833 0.479236382172} O6 41 1
6 {} {0.558566158465 0.579401416297 0.504268271211} C5 42 1
6 {} {0.605157108333 0.774257726452 0.50274568236} C6 43 1
8 {} {0.648415964741 0.712993119424 0.347489725292} O7 44 1
8 {} {0.700317648782 0.765216801873 0.473529773235} O8 45 1
14 {} {0.645965372475 0.420674094933 0.451272177558} Si8 46 1
7 {} {0.600654247617 0.368507200432 0.469566167896} N4 47 1
14 {} {0.581076455963 0.319215674469 0.380774886571} Si9 48 1
14 {} {0.575859566796 0.365032714013 0.575607758412} Si10 49 1
7 {} {0.611303178642 0.383987979772 0.662759134957} N5 50 1
7 {} {0.615967102623 0.256529565092 0.343416724751} N6 51 1
1 {} {0.651001351626 0.638647667274 0.57588193183} H22 52 1
1 {} {0.689203946526 0.618437862566 0.490315547327} H23 53 1
1 {} {0.625604174464 0.623869103028 0.323470629187} H24 54 1
1 {} {0.558632506847 0.569552699176 0.576416990288} H25 55 1
1 {} {0.536583561693 0.542370473177 0.472419627306} H26 56 1
1 {} {0.544082130726 0.62932808614 0.493211715068} H27 57 1
1 {} {0.604404475183 0.824659737963 0.473296248782} H28 58 1
1 {} {0.607198657311 0.77979958643 0.575682576462} H29 59 1
1 {} {0.573085951586 0.750105445924 0.487548719476} H30 60 1
1 {} {0.656483220504 0.750371793937 0.309527944691} H31 61 1
1 {} {0.700689221508 0.800178737206 0.518215768398} H32 62 1
1 {} {0.657454923877 0.415610597938 0.354604195573} H33 63 1
1 {} {0.685141891634 0.400304541931 0.506198779312} H34 64 1
1 {} {0.539297626787 0.287391885793 0.41379588373} H35 65 1
1 {} {0.572892075661 0.362155949217 0.301372169263} H36 66 1
1 {} {0.538696189021 0.414437769132 0.582278583315} H37 67 1
1 {} {0.558787398031 0.295650656512 0.587682768348} H38 68 1
1 {} {0.617639391326 0.432460323705 0.677784045574} H39 69 1
1 {} {0.638101667748 0.354875794733 0.676034353607} H40 70 1
1 {} {0.640638281973 0.267618778786 0.299231821939} H41 71 1
1 {} {0.625547163206 0.218684681613 0.384721509207} 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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Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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