iterations/neb0_image04_iter32.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_image04
@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 {} {0.210415132783 0.527758391207 0.318290737882} C1 1 1
14 {} {0.264267899001 0.49063568292 0.276483553719} Si1 2 1
14 {} {0.163722249898 0.536213036484 0.23738814684} Si2 3 1
8 {} {0.276780493333 0.523359526828 0.178375138503} O1 4 1
8 {} {0.304192056644 0.51116305878 0.347423842105} O2 5 1
6 {} {0.262318637939 0.397461225799 0.269677358269} C2 6 1
6 {} {0.1321474533 0.456527964154 0.21969103929} C3 7 1
8 {} {0.188137411393 0.562131603667 0.143049016854} O3 8 1
8 {} {0.128350943728 0.597207763265 0.264643147439} O4 9 1
14 {} {0.355686833532 0.540088648615 0.352712777175} Si3 10 1
7 {} {0.390331897877 0.476983181906 0.394274386939} N1 11 1
14 {} {0.444470587079 0.475268320112 0.352324434438} Si4 12 1
14 {} {0.370075954857 0.422761368776 0.477224289023} Si5 13 1
7 {} {0.340934190034 0.460581407251 0.562586324949} N2 14 1
7 {} {0.465413057387 0.555633532768 0.357008560633} N3 15 1
1 {} {0.198774542553 0.499170257893 0.376772764178} H1 16 1
1 {} {0.218289636614 0.578600023475 0.342405931658} H2 17 1
1 {} {0.251365010239 0.543950592553 0.147881886461} H3 18 1
1 {} {0.257126914446 0.374414372648 0.335461416541} H4 19 1
1 {} {0.294029766184 0.378427871283 0.242903076744} H5 20 1
1 {} {0.235543357254 0.380498587361 0.224892631973} H6 21 1
1 {} {0.105638401986 0.462804930967 0.169632882417} H7 22 1
1 {} {0.11657561419 0.438863433779 0.28190067719} H8 23 1
1 {} {0.15449658969 0.416637257519 0.196089179501} H9 24 1
1 {} {0.169630097132 0.5852290451 0.0999556023748} H10 25 1
1 {} {0.0999752758223 0.584785650412 0.290529005782} H11 26 1
1 {} {0.372150589361 0.560018301141 0.262905876378} H12 27 1
1 {} {0.354617585075 0.598866815806 0.413843121154} H13 28 1
1 {} {0.46894749586 0.42347899062 0.405616445649} H14 29 1
1 {} {0.446817287251 0.457258845019 0.255882395379} H15 30 1
1 {} {0.338653006 0.373615602705 0.436770415145} H16 31 1
1 {} {0.409635204026 0.388572100739 0.516232217848} H17 32 1
1 {} {0.309306899473 0.477075519953 0.551448110683} H18 33 1
1 {} {0.356905956816 0.491085038231 0.606463394236} H19 34 1
1 {} {0.489582949254 0.569508591347 0.312933758179} H20 35 1
1 {} {0.470801392818 0.577616495562 0.417271727652} H21 36 1
6 {} {0.650220665862 0.63831964408 0.494249469518} C4 37 1
14 {} {0.610816611091 0.574496317522 0.447031333996} Si6 38 1
14 {} {0.64754110978 0.72487907797 0.44927420379} Si7 39 1
8 {} {0.607541628568 0.58272946001 0.337382818418} O5 40 1
8 {} {0.630394240365 0.499577252209 0.470749314243} O6 41 1
6 {} {0.554173533524 0.580614151547 0.497481951028} C5 42 1
6 {} {0.599877366969 0.775249802302 0.494037707051} C6 43 1
8 {} {0.643419102152 0.713867756696 0.338829961773} O7 44 1
8 {} {0.695051501415 0.766339648419 0.464954365054} O8 45 1
14 {} {0.640711563756 0.42162388681 0.44292280979} Si8 46 1
7 {} {0.595302669288 0.369557906699 0.46093524868} N4 47 1
14 {} {0.575743720332 0.320305752031 0.372316493828} Si9 48 1
14 {} {0.570632173307 0.366076599274 0.567406205635} Si10 49 1
7 {} {0.605875156288 0.384912379293 0.654381342332} N5 50 1
7 {} {0.610711274345 0.257560263074 0.334954603418} N6 51 1
1 {} {0.645822967844 0.639641898747 0.56725064681} H22 52 1
1 {} {0.684295161578 0.619692222023 0.481824631929} H23 53 1
1 {} {0.6202176349 0.624719359561 0.314949809444} H24 54 1
1 {} {0.554077187146 0.571122493783 0.569725495828} H25 55 1
1 {} {0.533032155481 0.542568046281 0.465675277716} H26 56 1
1 {} {0.539220414424 0.630012777592 0.485360661766} H27 57 1
1 {} {0.59912586077 0.825703719503 0.464662224927} H28 58 1
1 {} {0.60195057231 0.780794773924 0.566987326328} H29 59 1
1 {} {0.567772348972 0.751157919921 0.478951240673} H30 60 1
1 {} {0.651225168187 0.751373331796 0.300841980696} H31 61 1
1 {} {0.695426898816 0.80128291006 0.509794471176} H32 62 1
1 {} {0.652198491562 0.416648645727 0.346145079987} H33 63 1
1 {} {0.67990394125 0.401254982735 0.497732423025} H34 64 1
1 {} {0.533992024537 0.288325735611 0.405143427601} H35 65 1
1 {} {0.56756155981 0.36312971442 0.292719983876} H36 66 1
1 {} {0.53337803238 0.415357750109 0.573856108276} H37 67 1
1 {} {0.553525254555 0.29656323594 0.579049081464} H38 68 1
1 {} {0.612403055836 0.433468028202 0.669148413794} H39 69 1
1 {} {0.632884689918 0.355864042842 0.667522926852} H40 70 1
1 {} {0.635337820693 0.268587728902 0.290590124254} H41 71 1
1 {} {0.620205900543 0.219670674204 0.376023706507} 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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Atom1 reference AsymmetricAtom
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
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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