iterations/neb0_image07_iter12.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_image07
@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 {} {0.218146617229 0.526321794679 0.331002984604} C1 1 1
14 {} {0.272093192229 0.489357552696 0.289222401881} Si1 2 1
14 {} {0.171463575462 0.534816750624 0.250006221883} Si2 3 1
8 {} {0.284688826584 0.522417249859 0.191398219984} O1 4 1
8 {} {0.312068558033 0.509674242783 0.360131899207} O2 5 1
6 {} {0.270136967466 0.396161657869 0.282166517089} C2 6 1
6 {} {0.139933297972 0.455093859874 0.232274927506} C3 7 1
8 {} {0.195969343687 0.560695609351 0.15575864728} O3 8 1
8 {} {0.136120654644 0.595901093998 0.276961066345} O4 9 1
14 {} {0.363565087622 0.538528718338 0.365181668145} Si3 10 1
7 {} {0.398037960615 0.475494063406 0.407084485641} N1 11 1
14 {} {0.45189176297 0.473234412839 0.364842434903} Si4 12 1
14 {} {0.377847528611 0.421429247867 0.489882251091} Si5 13 1
7 {} {0.348757886794 0.45921693113 0.575156096757} N2 14 1
7 {} {0.472070876365 0.554412267864 0.368107291128} N3 15 1
1 {} {0.206553602603 0.497696333021 0.389491616215} H1 16 1
1 {} {0.226007687108 0.577142617835 0.355184814795} H2 17 1
1 {} {0.259162241349 0.542532881224 0.160641283951} H3 18 1
1 {} {0.264978240896 0.373168246402 0.347993585299} H4 19 1
1 {} {0.301851251479 0.377116933727 0.255407524207} H5 20 1
1 {} {0.243357731153 0.379043934986 0.237474806467} H6 21 1
1 {} {0.113413726668 0.46127706834 0.182217673354} H7 22 1
1 {} {0.124392839375 0.437341729247 0.294459321601} H8 23 1
1 {} {0.162338760962 0.415287991757 0.208656749688} H9 24 1
1 {} {0.177463314154 0.583740238025 0.112506511038} H10 25 1
1 {} {0.107733095448 0.583565293959 0.303024792861} H11 26 1
1 {} {0.379927017064 0.558502511405 0.275390954284} H12 27 1
1 {} {0.362439889369 0.597332548622 0.426275387364} H13 28 1
1 {} {0.476759352724 0.422136391272 0.418361723485} H14 29 1
1 {} {0.454867676324 0.456353252765 0.26873878278} H15 30 1
1 {} {0.346458103902 0.37227572883 0.449399313747} H16 31 1
1 {} {0.417385630333 0.387188816705 0.528881633988} H17 32 1
1 {} {0.317179763519 0.475701977956 0.56411937175} H18 33 1
1 {} {0.364783586307 0.489600539062 0.619058542288} H19 34 1
1 {} {0.496951374553 0.56840786643 0.326405793965} H20 35 1
1 {} {0.477636460315 0.576199138291 0.428103434782} H21 36 1
6 {} {0.642257327829 0.639616749907 0.481613539156} C4 37 1
14 {} {0.603234324394 0.575932045436 0.434183520218} Si6 38 1
14 {} {0.639685764373 0.726140469569 0.436804205688} Si7 39 1
8 {} {0.599958505198 0.584053878844 0.32445999987} O5 40 1
8 {} {0.622286609842 0.500875257643 0.457992335294} O6 41 1
6 {} {0.547235988223 0.582817803195 0.485469176473} C5 42 1
6 {} {0.592100413117 0.77660267427 0.481553371586} C6 43 1
8 {} {0.635335425623 0.715374888507 0.326328171237} O7 44 1
8 {} {0.687276510422 0.767542919474 0.452473061125} O8 45 1
14 {} {0.632837762365 0.42303397492 0.430217889895} Si8 46 1
7 {} {0.587530437394 0.370842382576 0.448233147032} N4 47 1
14 {} {0.568061233651 0.321531236526 0.359795297554} Si9 48 1
14 {} {0.562800004658 0.367564306539 0.554647197328} Si10 49 1
7 {} {0.598085011894 0.386285842068 0.641440921595} N5 50 1
7 {} {0.602986979263 0.258844998115 0.322313166252} N6 51 1
1 {} {0.637896624533 0.641018989051 0.554623339864} H22 52 1
1 {} {0.676229497784 0.620801794247 0.469214138222} H23 53 1
1 {} {0.612517257202 0.626227155176 0.30237031411} H24 54 1
1 {} {0.546182844323 0.57215578716 0.557332145636} H25 55 1
1 {} {0.526952985909 0.544017930647 0.454134788655} H26 56 1
1 {} {0.53155046311 0.631309390551 0.472528892607} H27 57 1
1 {} {0.59133991791 0.827036847784 0.452138413695} H28 58 1
1 {} {0.594147390773 0.782137042238 0.554493162663} H29 59 1
1 {} {0.560027119886 0.752474531819 0.466348175845} H30 60 1
1 {} {0.643392319029 0.752768521433 0.288397258226} H31 61 1
1 {} {0.687641802507 0.802572319497 0.497095406987} H32 62 1
1 {} {0.644390297269 0.418025786648 0.333407014864} H33 63 1
1 {} {0.672040558056 0.402741190457 0.484948855415} H34 64 1
1 {} {0.526232493057 0.289690072618 0.392646933067} H35 65 1
1 {} {0.559808050624 0.364503359728 0.280294641304} H36 66 1
1 {} {0.525688006118 0.4169815552 0.561297478619} H37 67 1
1 {} {0.545645956967 0.298095871935 0.566555371314} H38 68 1
1 {} {0.604637055491 0.434902070786 0.656734937919} H39 69 1
1 {} {0.625130347882 0.35719250658 0.654896779686} H40 70 1
1 {} {0.62759873162 0.270037785918 0.278207639024} H41 71 1
1 {} {0.612522355754 0.221185515129 0.363646711656} 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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Atom2 reference AsymmetricAtom
Key int 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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