iterations/neb0_image09_iter43.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 {} {0.228172043142 0.524584651195 0.347606814678} C1 1 1
14 {} {0.281161649653 0.487241236428 0.305667972805} Si1 2 1
14 {} {0.182068707249 0.532906321831 0.267126690789} Si2 3 1
8 {} {0.294793764601 0.518293221533 0.207211093933} O1 4 1
8 {} {0.317618317824 0.512318683768 0.381093191662} O2 5 1
6 {} {0.280953401255 0.394031011902 0.300092691996} C2 6 1
6 {} {0.150732874982 0.453099196192 0.249381512296} C3 7 1
8 {} {0.206756207386 0.560566368561 0.173963737522} O3 8 1
8 {} {0.146623318946 0.593044601472 0.29541309632} O4 9 1
14 {} {0.369865608093 0.535949535634 0.379114977565} Si3 10 1
7 {} {0.398094588354 0.463891381635 0.416214711658} N1 11 1
14 {} {0.438747777679 0.454044580183 0.332688035716} Si4 12 1
14 {} {0.385169223103 0.416181969905 0.509867507247} Si5 13 1
7 {} {0.358500677119 0.455964812691 0.595682415528} N2 14 1
7 {} {0.414586137431 0.57018268613 0.274818984616} N3 15 1
1 {} {0.217365652085 0.495790288326 0.406414855664} H1 16 1
1 {} {0.237151610721 0.575104177053 0.371743286092} H2 17 1
1 {} {0.269859891127 0.540678141632 0.177041504832} H3 18 1
1 {} {0.275674823942 0.370733564413 0.365561262002} H4 19 1
1 {} {0.312616832721 0.374712529886 0.273523835674} H5 20 1
1 {} {0.254229974211 0.377230529668 0.255328294606} H6 21 1
1 {} {0.124179774554 0.45958727103 0.199457304673} H7 22 1
1 {} {0.135132090089 0.435877927485 0.311841207656} H8 23 1
1 {} {0.172911053159 0.412889567772 0.226133720483} H9 24 1
1 {} {0.187709973904 0.58233140889 0.130075194146} H10 25 1
1 {} {0.118278492769 0.580145026732 0.321709035577} H11 26 1
1 {} {0.384455065518 0.55461649642 0.288929065805} H12 27 1
1 {} {0.374352379479 0.594757164024 0.443565044587} H13 28 1
1 {} {0.484468569149 0.447516229258 0.411024053986} H14 29 1
1 {} {0.456703526315 0.414773902561 0.254073895186} H15 30 1
1 {} {0.354289107175 0.363096559264 0.472526059552} H16 31 1
1 {} {0.427822619243 0.384599160941 0.545833988284} H17 32 1
1 {} {0.327232630314 0.474168301558 0.583362139379} H18 33 1
1 {} {0.374762004687 0.488176858748 0.637787367771} H19 34 1
1 {} {0.471001152193 0.561413069717 0.308498297531} H20 35 1
1 {} {0.377940929452 0.594969263038 0.328116455559} H21 36 1
6 {} {0.654924588914 0.648225512037 0.464784231186} C4 37 1
14 {} {0.61918916936 0.587066772049 0.439574315578} Si6 38 1
14 {} {0.633881620086 0.731735127406 0.417048476585} Si7 39 1
8 {} {0.58225144186 0.591231534442 0.340296557707} O5 40 1
8 {} {0.622017725555 0.503113090909 0.439084641892} O6 41 1
6 {} {0.577969978865 0.593717335465 0.545812849891} C5 42 1
6 {} {0.582135366863 0.776956342591 0.463718779013} C6 43 1
8 {} {0.625961143195 0.717546002648 0.30809204972} O7 44 1
8 {} {0.678835946717 0.779422319478 0.429937090077} O8 45 1
14 {} {0.624091348253 0.422992650515 0.413541966888} Si8 46 1
7 {} {0.577009625792 0.373086064329 0.43122903167} N4 47 1
14 {} {0.557885615343 0.322977213347 0.343486876304} Si9 48 1
14 {} {0.553976825447 0.367979133016 0.54131924177} Si10 49 1
7 {} {0.589978947365 0.386988066228 0.623484379569} N5 50 1
7 {} {0.592067739711 0.260373469947 0.303801365901} N6 51 1
1 {} {0.635359764095 0.644297054845 0.532289130056} H22 52 1
1 {} {0.690820403612 0.638882715729 0.460099701878} H23 53 1
1 {} {0.595073128686 0.623871835228 0.290408804933} H24 54 1
1 {} {0.57335052907 0.605556898992 0.625891260981} H25 55 1
1 {} {0.60119203478 0.512810084523 0.53460913272} H26 56 1
1 {} {0.539639421978 0.608982681187 0.487968466083} H27 57 1
1 {} {0.580996768597 0.827916797157 0.433995941042} H28 58 1
1 {} {0.583702024955 0.78388528354 0.536675267721} H29 59 1
1 {} {0.549421537995 0.754246377037 0.448527814773} H30 60 1
1 {} {0.632156408561 0.754823628177 0.267632975008} H31 61 1
1 {} {0.677620692232 0.809439317718 0.481690200467} H32 62 1
1 {} {0.633761175426 0.41845025578 0.314197054512} H33 63 1
1 {} {0.663076017496 0.402080169899 0.468438802711} H34 64 1
1 {} {0.515696147778 0.291011113989 0.375452313559} H35 65 1
1 {} {0.54899587869 0.366717322386 0.26410236799} H36 66 1
1 {} {0.518311748865 0.4187415472 0.558297625959} H37 67 1
1 {} {0.535059221942 0.298723934812 0.549644718416} H38 68 1
1 {} {0.594039880797 0.435561304528 0.640831199956} H39 69 1
1 {} {0.617377560527 0.358632098536 0.641277713251} H40 70 1
1 {} {0.61655462221 0.271717476567 0.259873736075} H41 71 1
1 {} {0.601313359182 0.222076939353 0.344202646056} 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
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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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Table string {{}}
Type string atom
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@data
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