iterations/neb0_image06_iter42.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 {} {0.22022437571 0.526176329778 0.332669358049} C1 1 1
14 {} {0.273506789327 0.488400008048 0.292038880446} Si1 2 1
14 {} {0.173744880427 0.533652643498 0.252405284317} Si2 3 1
8 {} {0.285532228615 0.515041968887 0.19028762258} O1 4 1
8 {} {0.312085430637 0.514138163099 0.362710036345} O2 5 1
6 {} {0.272766177122 0.395112657101 0.287759199436} C2 6 1
6 {} {0.142026737585 0.454304154555 0.2347975956} C3 7 1
8 {} {0.198502098216 0.563746529509 0.161128564964} O3 8 1
8 {} {0.138148172135 0.591765028983 0.284282678087} O4 9 1
14 {} {0.363958881395 0.540270397269 0.36737131897} Si3 10 1
7 {} {0.392294275347 0.469761977063 0.4072875821} N1 11 1
14 {} {0.435790294549 0.461957317561 0.32669664164} Si4 12 1
14 {} {0.378255758923 0.418956555401 0.497554649568} Si5 13 1
7 {} {0.34921197909 0.457721192611 0.582810707227} N2 14 1
7 {} {0.413664043477 0.572288382447 0.266603590993} N3 15 1
1 {} {0.209064369226 0.497687189484 0.391420820778} H1 16 1
1 {} {0.229221855538 0.576923695534 0.355758563376} H2 17 1
1 {} {0.261766002712 0.542219595267 0.161773316325} H3 18 1
1 {} {0.267153440246 0.370832420701 0.352289209988} H4 19 1
1 {} {0.304159255021 0.374909971687 0.261261042555} H5 20 1
1 {} {0.245818225153 0.379249704863 0.242857170983} H6 21 1
1 {} {0.115414088762 0.461888998404 0.18524050295} H7 22 1
1 {} {0.126275608574 0.438192287036 0.297754884634} H8 23 1
1 {} {0.163655885694 0.413370022539 0.212012579682} H9 24 1
1 {} {0.17876157368 0.584234724465 0.11684272263} H10 25 1
1 {} {0.109212479242 0.579203559812 0.30971656872} H11 26 1
1 {} {0.380111267725 0.558429998776 0.279689888507} H12 27 1
1 {} {0.365494074526 0.596877320122 0.431361271703} H13 28 1
1 {} {0.478701600591 0.443378595682 0.404616433961} H14 29 1
1 {} {0.44963296274 0.423143261526 0.245088904437} H15 30 1
1 {} {0.347394329247 0.368485529502 0.456396636748} H16 31 1
1 {} {0.419901359811 0.386912923476 0.531525800947} H17 32 1
1 {} {0.31867514964 0.475721513787 0.568133532761} H18 33 1
1 {} {0.365165367483 0.490750546426 0.623385915707} H19 34 1
1 {} {0.480627943805 0.552377423187 0.309831263117} H20 35 1
1 {} {0.396248805932 0.590452114675 0.33708574135} H21 36 1
6 {} {0.656043401587 0.645949133127 0.477784156408} C4 37 1
14 {} {0.619765621843 0.583273658605 0.450774367397} Si6 38 1
14 {} {0.640166281136 0.72902406417 0.430385690319} Si7 39 1
8 {} {0.587632432618 0.589900268437 0.344012214357} O5 40 1
8 {} {0.629313411883 0.501272529109 0.453439957687} O6 41 1
6 {} {0.581772965626 0.592965776876 0.553413810229} C5 42 1
6 {} {0.590074717881 0.77667517739 0.476375114405} C6 43 1
8 {} {0.637604438975 0.714127708872 0.320244705702} O7 44 1
8 {} {0.685399715132 0.77512938434 0.446930917294} O8 45 1
14 {} {0.632542932572 0.421703380884 0.429467812158} Si8 46 1
7 {} {0.585103421997 0.37030268789 0.441733505317} N4 47 1
14 {} {0.566405368194 0.322580973938 0.358600358593} Si9 48 1
14 {} {0.560950058889 0.368127753667 0.556736661816} Si10 49 1
7 {} {0.596837888676 0.386464786596 0.633097451185} N5 50 1
7 {} {0.599573534121 0.257617018334 0.31498830641} N6 51 1
1 {} {0.640506582435 0.642244764926 0.547849361316} H22 52 1
1 {} {0.690951175662 0.633473127744 0.46986025722} H23 53 1
1 {} {0.605773249316 0.622202650084 0.302357206712} H24 54 1
1 {} {0.575147062399 0.598234259442 0.628559245084} H25 55 1
1 {} {0.594886169324 0.514225821996 0.532447723408} H26 56 1
1 {} {0.544682404767 0.616630153148 0.497027305864} H27 57 1
1 {} {0.588933909221 0.827549145185 0.44703159221} H28 58 1
1 {} {0.592231311269 0.783000473557 0.549655291486} H29 59 1
1 {} {0.557124379268 0.75425884685 0.462913799368} H30 60 1
1 {} {0.641438106244 0.752795783189 0.281562586044} H31 61 1
1 {} {0.685248275973 0.806415804283 0.49478548155} H32 62 1
1 {} {0.641839064369 0.418390946713 0.328663481452} H33 63 1
1 {} {0.671437423409 0.402764414975 0.482550201626} H34 64 1
1 {} {0.524463390916 0.290850025138 0.390154688158} H35 65 1
1 {} {0.557780244397 0.365512438004 0.278538596904} H36 66 1
1 {} {0.522916124945 0.417006599776 0.567661947485} H37 67 1
1 {} {0.543378286322 0.29647563296 0.564367829356} H38 68 1
1 {} {0.601104341755 0.434158817141 0.6546094361} H39 69 1
1 {} {0.623429537407 0.357875680371 0.653505411328} H40 70 1
1 {} {0.624253910723 0.270264411853 0.271971780299} H41 71 1
1 {} {0.608799133483 0.219324365893 0.355302682399} 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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@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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