iterations/neb0_image06_iter20.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_image06
@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 {} {0.215611641224 0.526780325507 0.326801871873} C1 1 1
14 {} {0.269547244371 0.489811331445 0.285065037116} Si1 2 1
14 {} {0.168919818082 0.535219769568 0.245854635534} Si2 3 1
8 {} {0.282094548659 0.522762977176 0.187149198424} O1 4 1
8 {} {0.309462472303 0.510178907196 0.355896573568} O2 5 1
6 {} {0.267585659017 0.39660799753 0.278071316998} C2 6 1
6 {} {0.137347883109 0.455530045436 0.22808249395} C3 7 1
8 {} {0.193424052489 0.561226144501 0.151636323412} O3 8 1
8 {} {0.133540603029 0.596278385924 0.272878690955} O4 9 1
14 {} {0.360945815784 0.539121366373 0.361024285177} Si3 10 1
7 {} {0.395303253306 0.475881310927 0.402983049983} N1 11 1
14 {} {0.449478568775 0.473953698665 0.360600729418} Si4 12 1
14 {} {0.375278601775 0.421754645778 0.485738218667} Si5 13 1
7 {} {0.346169861677 0.459671650835 0.571103933121} N2 14 1
7 {} {0.469314890846 0.555015441735 0.363626978679} N3 15 1
1 {} {0.203990204026 0.498178976653 0.385291978353} H1 16 1
1 {} {0.223457377289 0.577625474002 0.350967035023} H2 17 1
1 {} {0.256611753056 0.54300762732 0.156455167717} H3 18 1
1 {} {0.262413013146 0.373592498216 0.343882111239} H4 19 1
1 {} {0.299294156858 0.37755213672 0.251301899682} H5 20 1
1 {} {0.240798810442 0.379541359708 0.233372379343} H6 21 1
1 {} {0.110829976321 0.461771079003 0.17804266589} H7 22 1
1 {} {0.121817976737 0.437837109299 0.290302301568} H8 23 1
1 {} {0.15975376457 0.415723517398 0.204493733484} H9 24 1
1 {} {0.174893946657 0.584214002067 0.108398203868} H10 25 1
1 {} {0.105157580708 0.583973059991 0.298928496525} H11 26 1
1 {} {0.377359026031 0.558989689327 0.271261330318} H12 27 1
1 {} {0.359887629086 0.597854589313 0.422218928778} H13 28 1
1 {} {0.474161437419 0.422803707504 0.41400572043} H14 29 1
1 {} {0.452185826722 0.456324714517 0.263912744021} H15 30 1
1 {} {0.343898489929 0.372752823238 0.445312211025} H16 31 1
1 {} {0.41483816842 0.387663032427 0.524744112133} H17 32 1
1 {} {0.314547886568 0.476203679861 0.559952360515} H18 33 1
1 {} {0.362211398737 0.490152277397 0.614999175881} H19 34 1
1 {} {0.494463239 0.568639078599 0.321487218419} H20 35 1
1 {} {0.474674009085 0.57674778737 0.424065348826} H21 36 1
6 {} {0.645046910729 0.639301754279 0.485786720356} C4 37 1
14 {} {0.606009645002 0.575549923912 0.438378251763} Si6 38 1
14 {} {0.64223958421 0.725725690473 0.440855087016} Si7 39 1
8 {} {0.602450268465 0.583670679726 0.328942157462} O5 40 1
8 {} {0.624982982028 0.500374263827 0.462125634828} O6 41 1
6 {} {0.549736564657 0.582118883049 0.490045290678} C5 42 1
6 {} {0.594656670942 0.776131922245 0.485649780494} C6 43 1
8 {} {0.63807165481 0.714837678952 0.330423431632} O7 44 1
8 {} {0.689830288725 0.767121545605 0.456625019557} O8 45 1
14 {} {0.635485827539 0.422506153474 0.434328298115} Si8 46 1
7 {} {0.590066373756 0.370310210434 0.452252071775} N4 47 1
14 {} {0.570527910938 0.321249670602 0.363906887752} Si9 48 1
14 {} {0.565448898552 0.367042846247 0.559201375773} Si10 49 1
7 {} {0.600769677712 0.385885945013 0.645601906218} N5 50 1
7 {} {0.605492319648 0.258390207179 0.326426049723} N6 51 1
1 {} {0.640481699088 0.640544484799 0.558742756882} H22 52 1
1 {} {0.678995018668 0.620478581404 0.473387995009} H23 53 1
1 {} {0.61502492332 0.62566300535 0.30656084313} H24 54 1
1 {} {0.549100547706 0.572061189059 0.562248517405} H25 55 1
1 {} {0.529416675436 0.543150139013 0.45825991817} H26 56 1
1 {} {0.534192230063 0.630974439426 0.476962226274} H27 57 1
1 {} {0.593891169905 0.826576631895 0.456265577027} H28 58 1
1 {} {0.596710364232 0.781677630442 0.558596736948} H29 59 1
1 {} {0.562574031099 0.752040062342 0.470515990572} H30 60 1
1 {} {0.645970102539 0.752306237165 0.292489341951} H31 61 1
1 {} {0.690189148747 0.802155634517 0.501289171066} H32 62 1
1 {} {0.646936069979 0.417573789184 0.337561278172} H33 63 1
1 {} {0.674623642831 0.402292472194 0.489122769508} H34 64 1
1 {} {0.528811829089 0.289233629725 0.396817563595} H35 65 1
1 {} {0.562384947667 0.364009132178 0.2845158586} H36 66 1
1 {} {0.528155196619 0.416565448616 0.565526264564} H37 67 1
1 {} {0.548198006207 0.297615786598 0.570693084481} H38 68 1
1 {} {0.6071244862 0.43421905157 0.660808959269} H39 69 1
1 {} {0.627529834975 0.356852664352 0.658971820088} H40 70 1
1 {} {0.630194782124 0.269582760626 0.282206354877} H41 71 1
1 {} {0.615086998166 0.220570594544 0.367808656761} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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