iterations/neb0_image09_iter51.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 {} {0.225893116202 0.524859349704 0.344387635553} C1 1 1
14 {} {0.278783196598 0.487459040122 0.302222534777} Si1 2 1
14 {} {0.179862284194 0.533413374679 0.263942768807} Si2 3 1
8 {} {0.292888375563 0.518950811692 0.20412467031} O1 4 1
8 {} {0.314796105875 0.512713062063 0.378837953345} O2 5 1
6 {} {0.278924423376 0.39413273871 0.296861850628} C2 6 1
6 {} {0.148804972275 0.453483855603 0.24622114323} C3 7 1
8 {} {0.204719091739 0.560518806519 0.170708304834} O3 8 1
8 {} {0.144570805783 0.593833302995 0.292108964894} O4 9 1
14 {} {0.367672502044 0.533566850142 0.37901302492} Si3 10 1
7 {} {0.398373917021 0.464989821053 0.409677997778} N1 11 1
14 {} {0.443702405776 0.460481224879 0.339918896971} Si4 12 1
14 {} {0.384178347946 0.418423218237 0.502557253061} Si5 13 1
7 {} {0.356756437627 0.456010002656 0.591402554768} N2 14 1
7 {} {0.440254445935 0.555628985343 0.307645953777} N3 15 1
1 {} {0.215337505684 0.496147283739 0.403428987202} H1 16 1
1 {} {0.235141849895 0.575283285001 0.368564654957} H2 17 1
1 {} {0.26789518201 0.541051178916 0.173903972161} H3 18 1
1 {} {0.273682558286 0.371237492387 0.362609050783} H4 19 1
1 {} {0.310696533804 0.375296058296 0.27018049011} H5 20 1
1 {} {0.252249419144 0.377402228191 0.251977684185} H6 21 1
1 {} {0.122264276263 0.45982643417 0.19633088302} H7 22 1
1 {} {0.13320843445 0.436217310102 0.308587648514} H8 23 1
1 {} {0.170972823872 0.413277204761 0.222917290643} H9 24 1
1 {} {0.185834904912 0.582621868074 0.126936815516} H10 25 1
1 {} {0.116313836724 0.580621064414 0.318431774385} H11 26 1
1 {} {0.381494268022 0.555079019314 0.282391164172} H12 27 1
1 {} {0.372322150842 0.594467936477 0.439899598864} H13 28 1
1 {} {0.483142341769 0.445139529808 0.408753543553} H14 29 1
1 {} {0.453482926967 0.420154985281 0.260587165655} H15 30 1
1 {} {0.352228775224 0.363357295099 0.470430104665} H16 31 1
1 {} {0.425288839423 0.385360119156 0.542590307245} H17 32 1
1 {} {0.325684460588 0.474713640108 0.580824142171} H18 33 1
1 {} {0.372588152652 0.488065380973 0.633740828706} H19 34 1
1 {} {0.476646843182 0.569044557251 0.307667855512} H20 35 1
1 {} {0.409373082143 0.598115571112 0.362310742431} H21 36 1
6 {} {0.653099627221 0.643951258738 0.468675485946} C4 37 1
14 {} {0.611270164497 0.581566158846 0.435707573837} Si6 38 1
14 {} {0.636249919485 0.729523421158 0.421132333281} Si7 39 1
8 {} {0.586374078334 0.590921798954 0.34087844916} O5 40 1
8 {} {0.625022148356 0.503200276441 0.443884415648} O6 41 1
6 {} {0.563855485832 0.582713954535 0.525069876503} C5 42 1
6 {} {0.584463520714 0.776394244763 0.466773004296} C6 43 1
8 {} {0.628015777081 0.718392657498 0.311782019199} O7 44 1
8 {} {0.681081535133 0.780923539613 0.432257207929} O8 45 1
14 {} {0.626246224064 0.424852475209 0.416929412523} Si8 46 1
7 {} {0.57920795598 0.373194494499 0.434435247496} N4 47 1
14 {} {0.559667841058 0.32328686102 0.346561656761} Si9 48 1
14 {} {0.555610122647 0.367883370222 0.543540631966} Si10 49 1
7 {} {0.592008093232 0.386677492367 0.627983628047} N5 50 1
7 {} {0.593941465529 0.260347542293 0.307368455728} N6 51 1
1 {} {0.640442788856 0.646074000537 0.537570533477} H22 52 1
1 {} {0.690284859841 0.639741622966 0.465387861845} H23 53 1
1 {} {0.597276573178 0.6239361008 0.295517288054} H24 54 1
1 {} {0.570769260047 0.601962563627 0.595161635797} H25 55 1
1 {} {0.562988167176 0.524192086247 0.514581996157} H26 56 1
1 {} {0.536091969466 0.609244796092 0.488307892097} H27 57 1
1 {} {0.583005028102 0.827524861474 0.437197489552} H28 58 1
1 {} {0.585797349696 0.783386775702 0.539899528778} H29 59 1
1 {} {0.551720891188 0.75330954411 0.451376670689} H30 60 1
1 {} {0.634093323115 0.754829197085 0.27010814166} H31 61 1
1 {} {0.679929138872 0.809944472334 0.48517126686} H32 62 1
1 {} {0.635784216665 0.417432533576 0.317596298453} H33 63 1
1 {} {0.665165713988 0.400431420941 0.471226477095} H34 64 1
1 {} {0.517440653618 0.290510063009 0.378787615467} H35 65 1
1 {} {0.550949081977 0.366348326979 0.266794738173} H36 66 1
1 {} {0.519509228941 0.418470166442 0.558351962712} H37 67 1
1 {} {0.537201965247 0.298634913729 0.55265716108} H38 68 1
1 {} {0.596092251388 0.434803889259 0.643934328651} H39 69 1
1 {} {0.619023084004 0.35866452473 0.643775356897} H40 70 1
1 {} {0.61856666042 0.271328362392 0.263173489937} H41 71 1
1 {} {0.603402117847 0.22175945359 0.347554698725} 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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@data
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Atom2 reference AsymmetricAtom
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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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Type string atom
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@data
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