./final.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title Untitled
@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 {} {0.34742389088 0.564717166636 0.42135389819} C1 1 1
14 {} {0.328387405735 0.531714615202 0.532409905089} Si1 2 1
14 {} {0.402665569741 0.606834137988 0.417168803248} Si2 3 1
8 {} {0.331626602996 0.591986809695 0.607675695323} O1 4 1
8 {} {0.275466374836 0.509725986516 0.524474627289} O2 5 1
6 {} {0.360021317359 0.455749209662 0.567804262455} C2 6 1
6 {} {0.451736460974 0.549234098804 0.410893084163} C3 7 1
8 {} {0.404263102884 0.651256093615 0.512264879303} O3 8 1
8 {} {0.402986074388 0.657722592547 0.329382143721} O4 9 1
14 {} {0.223137150294 0.515340520348 0.555082712872} Si3 10 1
7 {} {0.203486590884 0.436619313312 0.586515819994} N1 11 1
14 {} {0.167450296436 0.432263850905 0.678360437792} Si4 12 1
14 {} {0.219091698417 0.366607577702 0.522580929141} Si5 13 1
7 {} {0.220309920912 0.37897374253 0.408963702289} N2 14 1
7 {} {0.119943869718 0.48059912706 0.6711789354} N3 15 1
1 {} {0.346975699244 0.524284535958 0.371320320438} H1 16 1
1 {} {0.322491582247 0.601889767898 0.399355098777} H2 17 1
1 {} {0.355413749247 0.624119451069 0.594619293948} H3 18 1
1 {} {0.356700712323 0.414751191576 0.519306158673} H4 19 1
1 {} {0.347346817858 0.437692395302 0.632308150279} H5 20 1
1 {} {0.39573351825 0.466726507305 0.576097677227} H6 21 1
1 {} {0.483516798263 0.576882890647 0.410118324752} H7 22 1
1 {} {0.450310387699 0.518644053743 0.349921469359} H8 23 1
1 {} {0.452700947551 0.515072541067 0.468324014767} H9 24 1
1 {} {0.42952092308 0.680560645139 0.522551788388} H10 25 1
1 {} {0.431328207882 0.666532168412 0.300611137284} H11 26 1
1 {} {0.217347945801 0.560984256404 0.633097694537} H12 27 1
1 {} {0.197611619934 0.541882931997 0.477386471202} H13 28 1
1 {} {0.154558578833 0.360568564246 0.686493276426} H14 29 1
1 {} {0.190485984583 0.456602817968 0.760261086298} H15 30 1
1 {} {0.265017055438 0.344918899956 0.547489854949} H16 31 1
1 {} {0.185957225025 0.31318973999 0.542854639601} H17 32 1
1 {} {0.246743069074 0.402975434551 0.381024302282} H18 33 1
1 {} {0.191834708521 0.389639345155 0.374956965823} H19 34 1
1 {} {0.119745756947 0.528185138126 0.69496089773} H20 35 1
1 {} {0.0972702447396 0.47466429377 0.621415370005} H21 36 1
6 {} {0.561396756706 0.404634486057 0.305690891236} C4 37 1
14 {} {0.5566204706 0.438204011983 0.422672144909} Si6 38 1
14 {} {0.545445842329 0.315548092695 0.287781537113} Si7 39 1
8 {} {0.585246560288 0.389130908261 0.490698390565} O5 40 1
8 {} {0.579268316124 0.51323978999 0.427697771313} O6 41 1
6 {} {0.497364253112 0.446903382117 0.459305650411} C5 42 1
6 {} {0.484543580472 0.304943888505 0.264142079803} C6 43 1
8 {} {0.560727634631 0.276917046074 0.382053787164} O7 44 1
8 {} {0.57516380588 0.278552122239 0.20789316218} O8 45 1
14 {} {0.622997535403 0.558088539331 0.456348320078} Si8 46 1
7 {} {0.607504325527 0.639169523764 0.483428018423} N4 47 1
14 {} {0.613750029583 0.666715410216 0.593724489462} Si9 48 1
14 {} {0.583618039974 0.692823590336 0.403938797342} Si10 49 1
7 {} {0.594607165292 0.673781710065 0.294364684447} N5 50 1
7 {} {0.666775309192 0.68653125792 0.629884187429} N6 51 1
1 {} {0.541981349686 0.436403021519 0.259748533721} H22 52 1
1 {} {0.596724184907 0.409780674333 0.286101325907} H23 53 1
1 {} {0.583695502156 0.341990812984 0.473215232548} H24 54 1
1 {} {0.478249054164 0.47987942662 0.414749357918} H25 55 1
1 {} {0.496149948697 0.468383549868 0.526823151734} H26 56 1
1 {} {0.480577589041 0.397994688274 0.461688439703} H27 57 1
1 {} {0.475206822594 0.251841010259 0.259485301313} H28 58 1
1 {} {0.475313293304 0.329126972365 0.200765633913} H29 59 1
1 {} {0.464121165649 0.32787326541 0.31686898348} H30 60 1
1 {} {0.56338401743 0.228570493714 0.379806946269} H31 61 1
1 {} {0.561954673318 0.274540753471 0.149173079964} H32 62 1
1 {} {0.645003930995 0.529273681745 0.536993417275} H33 63 1
1 {} {0.654730752557 0.557659356344 0.379704735862} H34 64 1
1 {} {0.586479295028 0.728976411776 0.600532069877} H35 65 1
1 {} {0.597624617322 0.613803984448 0.655759604152} H36 66 1
1 {} {0.533882036221 0.69190893294 0.412122499708} H37 67 1
1 {} {0.600546872404 0.761599328275 0.422646530541} H38 68 1
1 {} {0.578353109335 0.635033815271 0.264847570321} H39 69 1
1 {} {0.626289538557 0.677090020094 0.270553062253} H40 70 1
1 {} {0.688140801418 0.649375688525 0.64794037215} H41 71 1
1 {} {0.683719235331 0.725684517156 0.602820401205} H42 72 1
@end
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Constraints string {a b c A B G}
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@data
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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@data
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